Sample records for molecular dynamics cmd
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Non-equilibrium dynamics from RPMD and CMD.
Welsch, Ralph; Song, Kai; Shi, Qiang; Althorpe, Stuart C; Miller, Thomas F
2016-11-28
We investigate the calculation of approximate non-equilibrium quantum time correlation functions (TCFs) using two popular path-integral-based molecular dynamics methods, ring-polymer molecular dynamics (RPMD) and centroid molecular dynamics (CMD). It is shown that for the cases of a sudden vertical excitation and an initial momentum impulse, both RPMD and CMD yield non-equilibrium TCFs for linear operators that are exact for high temperatures, in the t = 0 limit, and for harmonic potentials; the subset of these conditions that are preserved for non-equilibrium TCFs of non-linear operators is also discussed. Furthermore, it is shown that for these non-equilibrium initial conditions, both methods retain the connection to Matsubara dynamics that has previously been established for equilibrium initial conditions. Comparison of non-equilibrium TCFs from RPMD and CMD to Matsubara dynamics at short times reveals the orders in time to which the methods agree. Specifically, for the position-autocorrelation function associated with sudden vertical excitation, RPMD and CMD agree with Matsubara dynamics up to O(t 4 ) and O(t 1 ), respectively; for the position-autocorrelation function associated with an initial momentum impulse, RPMD and CMD agree with Matsubara dynamics up to O(t 5 ) and O(t 2 ), respectively. Numerical tests using model potentials for a wide range of non-equilibrium initial conditions show that RPMD and CMD yield non-equilibrium TCFs with an accuracy that is comparable to that for equilibrium TCFs. RPMD is also used to investigate excited-state proton transfer in a system-bath model, and it is compared to numerically exact calculations performed using a recently developed version of the Liouville space hierarchical equation of motion approach; again, similar accuracy is observed for non-equilibrium and equilibrium initial conditions.
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A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium.
Hone, Tyler D; Voth, Gregory A
2004-10-01
Centroid molecular dynamics (CMD) is applied to the study of collective and single-particle dynamics in liquid para-hydrogen at two state points and liquid ortho-deuterium at one state point. The CMD results are compared with the results of classical molecular dynamics, quantum mode coupling theory, a maximum entropy analytic continuation approach, pair-product forward- backward semiclassical dynamics, and available experimental results. The self-diffusion constants are in excellent agreement with the experimental measurements for all systems studied. Furthermore, it is shown that the method is able to adequately describe both the single-particle and collective dynamics of quantum liquids. (c) 2004 American Institute of Physics
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Quantum nuclear effects in water using centroid molecular dynamics
NASA Astrophysics Data System (ADS)
Kondratyuk, N. D.; Norman, G. E.; Stegailov, V. V.
2018-01-01
The quantum nuclear effects are studied in water using the method of centroid molecular dynamics (CMD). The aim is the calibration of CMD implementation in LAMMPS. The calculated intramolecular energy, atoms gyration radii and radial distribution functions are shown in comparison with previous works. The work is assumed to be the step toward to solution of the discrepancy between the simulation results and the experimental data of liquid n-alkane properties in our previous works.
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Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas
2017-06-07
A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.
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NASA Astrophysics Data System (ADS)
Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas
2017-06-01
A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.
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Uehara, Shota; Tanaka, Shigenori
2017-04-24
Protein flexibility is a major hurdle in current structure-based virtual screening (VS). In spite of the recent advances in high-performance computing, protein-ligand docking methods still demand tremendous computational cost to take into account the full degree of protein flexibility. In this context, ensemble docking has proven its utility and efficiency for VS studies, but it still needs a rational and efficient method to select and/or generate multiple protein conformations. Molecular dynamics (MD) simulations are useful to produce distinct protein conformations without abundant experimental structures. In this study, we present a novel strategy that makes use of cosolvent-based molecular dynamics (CMD) simulations for ensemble docking. By mixing small organic molecules into a solvent, CMD can stimulate dynamic protein motions and induce partial conformational changes of binding pocket residues appropriate for the binding of diverse ligands. The present method has been applied to six diverse target proteins and assessed by VS experiments using many actives and decoys of DEKOIS 2.0. The simulation results have revealed that the CMD is beneficial for ensemble docking. Utilizing cosolvent simulation allows the generation of druggable protein conformations, improving the VS performance compared with the use of a single experimental structure or ensemble docking by standard MD with pure water as the solvent.
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Detailed conformation dynamics and activation process of wild type c-Abl and T315I mutant
NASA Astrophysics Data System (ADS)
Yang, Li-Jun; Zhao, Wen-Hua; Liu, Qian
2014-10-01
Bcr-Abl is an important target for therapy against chronic myelogenous leukemia (CML) and acute lymphocytic leukemia (ALL). The synergistic effect between myristyl pocket and the ATP pocket has been found. But its detailed information based on molecular level still has not been achieved. In this study, conventional molecular dynamics (CMD) and target molecular dynamics (TMD) simulations were performed to explore the effect of T315I mutation on dynamics and activation process of Abl containing the N-terminal cap (Ncap). The CMD simulation results reveal the increasing flexibility of ATP pocket in kinase domain (KD) after T315I mutation which confirms the disability of ATP-pocket inhibitors to the Abl-T315I mutant. On the contrary, the T315I mutation decreased the flexibility of remote helix αI which suggests the synergistic effect between them. The mobility of farther regions containing Ncap, SH3, SH2 and SH2-KD linker were not affected by T315I mutation. The TMD simulation results show that the activation process of wild type Abl and Abl-T315I mutant experienced global conformation change. Their differences were elucidated by the activation motion of subsegments including A-loop, P-loop and Ncap. Besides, the T315I mutation caused decreasing energy barrier and increasing intermediate number in activation process, which results easier activation process. The TMD and CMD results indicate that a drug targeting only the ATP pocket is not enough to inhibit the Abl-T315I mutant. An effective way to inhibit the abnormal activity of Abl-T315I mutant is to combine the ATP-pocket inhibitors with inhibitors binding at non-ATP pockets mainly related to Ncap, SH2-KD linker and myristyl pocket.
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Xiao, Xiuchan; Zeng, Xiaojun; Yuan, Yuan; Gao, Nan; Guo, Yanzhi; Pu, Xuemei; Li, Menglong
2015-01-28
G protein coupled receptors (GPCRs) play a crucial role in regulating signal recognition and transduction through their activation. The conformation transition in the activation pathway is of particular importance for their function. However, it has been poorly elucidated due to experimental difficulties in determining the conformations and the time limitation of conventional molecular dynamics (CMD) simulation. Thus, in this work, we employed a targeted molecular dynamic (TMD) simulation to study the activation process from an inactive structure to a fully active one for β2 adrenergic receptor (β2AR). As a reference, 110 ns CMD simulations on wild β2AR and its D130N mutant were also carried out. TMD results show that there is at least an intermediate conformation cluster in the activation process, evidenced by the principal component analysis and the structural and dynamic differences of some important motifs. It is noteworthy that the activation of the ligand binding site lags the G-protein binding site, displaying uncoupled correlation. Comparisons between the CMD and TMD results show that the D130N mutation significantly speeds up ICL2 and key ionic lock to enter into the intermediate state, which to some extent facilitates the activation involved in the NPxxY, DRY region and the separation between TM3 and TM6. However, the contribution from the D130N mutation to the activation of the ligand binding site could not be observed within the scale of 110 ns time. These observations could provide novel insights into previous studies for better understanding of the activation mechanism for β2AR.
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Constrained Surface Complexation Modeling: Rutile in RbCl, NaCl, and NaCF 3SO 3 Media to 250 °C
Machesky, Michael L.; Předota, Milan; Ridley, Moira K.; ...
2015-06-01
In this paper, a comprehensive set of molecular-level results, primarily from classical molecular dynamics (CMD) simulations, are used to constrain CD-MUSIC surface complexation model (SCM) parameters describing rutile powder titrations conducted in RbCl, NaCl, and NaTr (Tr = triflate, CF 3SO 3 –) electrolyte media from 25 to 250 °C. Rb + primarily occupies the innermost tetradentate binding site on the rutile (110) surface at all temperatures (25, 150, 250 °C) and negative charge conditions (-0.1 and -0.2 C/m 2) probed via CMD simulations, reflecting the small hydration energy of this large, monovalent cation. Consequently, variable SCM parameters (Stern-layer capacitancemore » values and intrinsic Rb + binding constants) were adjusted relatively easily to satisfactorily match the CMD and titration data. The larger hydration energy of Na + results in a more complex inner-sphere distribution, which shifts from bidentate to tetradentate binding with increasing negative charge and temperature, and this distribution was not matched well for both negative charge conditions, which may reflect limitations in the CMD and/or SCM approaches. Finally, in particular, the CMD axial density profiles for Rb + and Na + reveal that peak binding distances shift toward the surface with increasing negative charge, suggesting that the CD-MUSIC framework may be improved by incorporating CD or Stern-layer capacitance values that vary with charge.« less
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Constrained Surface Complexation Modeling: Rutile in RbCl, NaCl, and NaCF 3SO 3 Media to 250 °C
DOE Office of Scientific and Technical Information (OSTI.GOV)
Machesky, Michael L.; Předota, Milan; Ridley, Moira K.
In this paper, a comprehensive set of molecular-level results, primarily from classical molecular dynamics (CMD) simulations, are used to constrain CD-MUSIC surface complexation model (SCM) parameters describing rutile powder titrations conducted in RbCl, NaCl, and NaTr (Tr = triflate, CF 3SO 3 –) electrolyte media from 25 to 250 °C. Rb + primarily occupies the innermost tetradentate binding site on the rutile (110) surface at all temperatures (25, 150, 250 °C) and negative charge conditions (-0.1 and -0.2 C/m 2) probed via CMD simulations, reflecting the small hydration energy of this large, monovalent cation. Consequently, variable SCM parameters (Stern-layer capacitancemore » values and intrinsic Rb + binding constants) were adjusted relatively easily to satisfactorily match the CMD and titration data. The larger hydration energy of Na + results in a more complex inner-sphere distribution, which shifts from bidentate to tetradentate binding with increasing negative charge and temperature, and this distribution was not matched well for both negative charge conditions, which may reflect limitations in the CMD and/or SCM approaches. Finally, in particular, the CMD axial density profiles for Rb + and Na + reveal that peak binding distances shift toward the surface with increasing negative charge, suggesting that the CD-MUSIC framework may be improved by incorporating CD or Stern-layer capacitance values that vary with charge.« less
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Accelerated molecular dynamics simulations of protein folding.
Miao, Yinglong; Feixas, Ferran; Eun, Changsun; McCammon, J Andrew
2015-07-30
Folding of four fast-folding proteins, including chignolin, Trp-cage, villin headpiece and WW domain, was simulated via accelerated molecular dynamics (aMD). In comparison with hundred-of-microsecond timescale conventional molecular dynamics (cMD) simulations performed on the Anton supercomputer, aMD captured complete folding of the four proteins in significantly shorter simulation time. The folded protein conformations were found within 0.2-2.1 Å of the native NMR or X-ray crystal structures. Free energy profiles calculated through improved reweighting of the aMD simulations using cumulant expansion to the second-order are in good agreement with those obtained from cMD simulations. This allows us to identify distinct conformational states (e.g., unfolded and intermediate) other than the native structure and the protein folding energy barriers. Detailed analysis of protein secondary structures and local key residue interactions provided important insights into the protein folding pathways. Furthermore, the selections of force fields and aMD simulation parameters are discussed in detail. Our work shows usefulness and accuracy of aMD in studying protein folding, providing basic references in using aMD in future protein-folding studies. © 2015 Wiley Periodicals, Inc.
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General Trends of Dihedral Conformational Transitions in a Globular Protein
Miao, Yinglong; Baudry, Jerome; Smith, Jeremy C.; McCammon, J. Andrew
2017-01-01
Dihedral conformational transitions are analyzed systematically in a model globular protein, cytochrome P450cam, to examine their structural and chemical dependences through combined conventional molecular dynamics (cMD), accelerated molecular dynamics (aMD) and Adaptive Biasing Force (ABF) simulations. The aMD simulations are performed at two acceleration levels, using dihedral and dual boost, respectively. In comparison with cMD, aMD samples protein dihedral transitions ~2 times faster on average using dihedral boost, and ~3.5 times faster using dual boost. In the protein backbone, significantly higher dihedral transition rates are observed in the Bend, Coil and Turn flexible regions, followed by the β bridge and β sheet, and then the helices. Moreover, protein sidechains of greater length exhibit higher transition rates on average in the aMD-enhanced sampling. Sidechains of the same length (particularly Nχ = 2) exhibit decreasing transition rates with residues when going from hydrophobic to polar, then charged and aromatic chemical types. The reduction of dihedral transition rates is found to be correlated with increasing energy barriers as identified through ABF free energy calculations. These general trends of dihedral conformational transitions provide important insights into the hierarchical dynamics and complex free energy landscapes of functional proteins. PMID:26799251
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General trends of dihedral conformational transitions in a globular protein.
Miao, Yinglong; Baudry, Jerome; Smith, Jeremy C; McCammon, J Andrew
2016-04-01
Dihedral conformational transitions are analyzed systematically in a model globular protein, cytochrome P450cam, to examine their structural and chemical dependences through combined conventional molecular dynamics (cMD), accelerated molecular dynamics (aMD) and adaptive biasing force (ABF) simulations. The aMD simulations are performed at two acceleration levels, using dihedral and dual boost, respectively. In comparison with cMD, aMD samples protein dihedral transitions approximately two times faster on average using dihedral boost, and ∼ 3.5 times faster using dual boost. In the protein backbone, significantly higher dihedral transition rates are observed in the bend, coil, and turn flexible regions, followed by the β bridge and β sheet, and then the helices. Moreover, protein side chains of greater length exhibit higher transition rates on average in the aMD-enhanced sampling. Side chains of the same length (particularly Nχ = 2) exhibit decreasing transition rates with residues when going from hydrophobic to polar, then charged and aromatic chemical types. The reduction of dihedral transition rates is found to be correlated with increasing energy barriers as identified through ABF free energy calculations. These general trends of dihedral conformational transitions provide important insights into the hierarchical dynamics and complex free energy landscapes of functional proteins. © 2016 Wiley Periodicals, Inc.
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General trends of dihedral conformational transitions in a globular protein
Miao, Yinglong; Baudry, Jerome; Smith, Jeremy C.; ...
2016-02-15
In this paper, dihedral conformational transitions are analyzed systematically in a model globular protein, cytochrome P450cam, to examine their structural and chemical dependences through combined conventional molecular dynamics (cMD), accelerated molecular dynamics (aMD) and adaptive biasing force (ABF) simulations. The aMD simulations are performed at two acceleration levels, using dihedral and dual boost, respectively. In comparison with cMD, aMD samples protein dihedral transitions approximately two times faster on average using dihedral boost, and ~3.5 times faster using dual boost. In the protein backbone, significantly higher dihedral transition rates are observed in the bend, coil, and turn flexible regions, followed bymore » the β bridge and β sheet, and then the helices. Moreover, protein side chains of greater length exhibit higher transition rates on average in the aMD-enhanced sampling. Side chains of the same length (particularly Nχ = 2) exhibit decreasing transition rates with residues when going from hydrophobic to polar, then charged and aromatic chemical types. The reduction of dihedral transition rates is found to be correlated with increasing energy barriers as identified through ABF free energy calculations. In conclusion, these general trends of dihedral conformational transitions provide important insights into the hierarchical dynamics and complex free energy landscapes of functional proteins.« less
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Gaussian Accelerated Molecular Dynamics in NAMD
2016-01-01
Gaussian accelerated molecular dynamics (GaMD) is a recently developed enhanced sampling technique that provides efficient free energy calculations of biomolecules. Like the previous accelerated molecular dynamics (aMD), GaMD allows for “unconstrained” enhanced sampling without the need to set predefined collective variables and so is useful for studying complex biomolecular conformational changes such as protein folding and ligand binding. Furthermore, because the boost potential is constructed using a harmonic function that follows Gaussian distribution in GaMD, cumulant expansion to the second order can be applied to recover the original free energy profiles of proteins and other large biomolecules, which solves a long-standing energetic reweighting problem of the previous aMD method. Taken together, GaMD offers major advantages for both unconstrained enhanced sampling and free energy calculations of large biomolecules. Here, we have implemented GaMD in the NAMD package on top of the existing aMD feature and validated it on three model systems: alanine dipeptide, the chignolin fast-folding protein, and the M3 muscarinic G protein-coupled receptor (GPCR). For alanine dipeptide, while conventional molecular dynamics (cMD) simulations performed for 30 ns are poorly converged, GaMD simulations of the same length yield free energy profiles that agree quantitatively with those of 1000 ns cMD simulation. Further GaMD simulations have captured folding of the chignolin and binding of the acetylcholine (ACh) endogenous agonist to the M3 muscarinic receptor. The reweighted free energy profiles are used to characterize the protein folding and ligand binding pathways quantitatively. GaMD implemented in the scalable NAMD is widely applicable to enhanced sampling and free energy calculations of large biomolecules. PMID:28034310
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Gaussian Accelerated Molecular Dynamics in NAMD.
Pang, Yui Tik; Miao, Yinglong; Wang, Yi; McCammon, J Andrew
2017-01-10
Gaussian accelerated molecular dynamics (GaMD) is a recently developed enhanced sampling technique that provides efficient free energy calculations of biomolecules. Like the previous accelerated molecular dynamics (aMD), GaMD allows for "unconstrained" enhanced sampling without the need to set predefined collective variables and so is useful for studying complex biomolecular conformational changes such as protein folding and ligand binding. Furthermore, because the boost potential is constructed using a harmonic function that follows Gaussian distribution in GaMD, cumulant expansion to the second order can be applied to recover the original free energy profiles of proteins and other large biomolecules, which solves a long-standing energetic reweighting problem of the previous aMD method. Taken together, GaMD offers major advantages for both unconstrained enhanced sampling and free energy calculations of large biomolecules. Here, we have implemented GaMD in the NAMD package on top of the existing aMD feature and validated it on three model systems: alanine dipeptide, the chignolin fast-folding protein, and the M 3 muscarinic G protein-coupled receptor (GPCR). For alanine dipeptide, while conventional molecular dynamics (cMD) simulations performed for 30 ns are poorly converged, GaMD simulations of the same length yield free energy profiles that agree quantitatively with those of 1000 ns cMD simulation. Further GaMD simulations have captured folding of the chignolin and binding of the acetylcholine (ACh) endogenous agonist to the M 3 muscarinic receptor. The reweighted free energy profiles are used to characterize the protein folding and ligand binding pathways quantitatively. GaMD implemented in the scalable NAMD is widely applicable to enhanced sampling and free energy calculations of large biomolecules.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Rossi, Mariana; Manolopoulos, David E.; Ceriotti, Michele
Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual differences, practical implementations of these methods differ in just two respects: the choice of the Parrinello-Rahman mass matrix and whether or not a thermostat is applied to the internal modes of the ring polymer during the dynamics. Here, we explore a method which is halfway between the two approximations: we keep the path integral bead masses equal to the physical particle masses but attach a Langevin thermostatmore » to the internal modes of the ring polymer during the dynamics. We justify this by showing analytically that the inclusion of an internal mode thermostat does not affect any of the established features of RPMD: thermostatted RPMD is equally valid with respect to everything that has actually been proven about the method as RPMD itself. In particular, because of the choice of bead masses, the resulting method is still optimum in the short-time limit, and the transition state approximation to its reaction rate theory remains closely related to the semiclassical instanton approximation in the deep quantum tunneling regime. In effect, there is a continuous family of methods with these properties, parameterised by the strength of the Langevin friction. Here, we explore numerically how the approximation to quantum dynamics depends on this friction, with a particular emphasis on vibrational spectroscopy. We find that a broad range of frictions approaching optimal damping give similar results, and that these results are immune to both the resonance problem of RPMD and the curvature problem of CMD.« less
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NASA Astrophysics Data System (ADS)
Weck, Philippe F.; Cochrane, Kyle R.; Root, Seth; Lane, J. Matthew D.; Shulenburger, Luke; Carpenter, John H.; Sjostrom, Travis; Mattsson, Thomas R.; Vogler, Tracy J.
2018-03-01
The shock Hugoniot for full-density and porous CeO2 was investigated in the liquid regime using ab initio molecular dynamics (AIMD) simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 6000 and 100 000 K and densities ranging from ρ =2.5 to 20 g /cm3 . The impact of on-site Coulomb interaction corrections +U on the equation of state (EOS) obtained from AIMD simulations was assessed by direct comparison with results from standard density functional theory simulations. Classical molecular dynamics (CMD) simulations were also performed to model atomic-scale shock compression of larger porous CeO2 models. Results from AIMD and CMD compression simulations compare favorably with Z-machine shock data to 525 GPa and gas-gun data to 109 GPa for porous CeO2 samples. Using results from AIMD simulations, an accurate liquid-regime Mie-Grüneisen EOS was built for CeO2. In addition, a revised multiphase SESAME-type EOS was constrained using AIMD results and experimental data generated in this work. This study demonstrates the necessity of acquiring data in the porous regime to increase the reliability of existing analytical EOS models.
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NASA Astrophysics Data System (ADS)
Sangiovanni, D. G.; Alling, B.; Steneteg, P.; Hultman, L.; Abrikosov, I. A.
2015-02-01
We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B 1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of Ti Nx(˜0.7
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2010-06-01
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NASA Astrophysics Data System (ADS)
Arefi, Hadi H.; Yamamoto, Takeshi
2017-12-01
Conventional molecular-dynamics (cMD) simulation has a well-known limitation in accessible time and length scales, and thus various enhanced sampling techniques have been proposed to alleviate the problem. In this paper, we explore the utility of replica exchange with solute tempering (REST) (i.e., a variant of Hamiltonian replica exchange methods) to simulate the self-assembly of a supramolecular polymer in explicit solvent and compare the performance with temperature-based replica exchange MD (T-REMD) as well as cMD. As a test system, we consider a relatively simple all-atom model of supramolecular polymerization (namely, benzene-1,3,5-tricarboxamides in methylcyclohexane solvent). Our results show that both REST and T-REMD are able to predict highly ordered polymer structures with helical H-bonding patterns, in contrast to cMD which completely fails to obtain such a structure for the present model. At the same time, we have also experienced some technical challenge (i.e., aggregation-dispersion transition and the resulting bottleneck for replica traversal), which is illustrated numerically. Since the computational cost of REST scales more moderately than T-REMD, we expect that REST will be useful for studying the self-assembly of larger systems in solution with enhanced rearrangement of monomers.
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Liao, Chenyi; Zhou, Jian
2014-06-05
The adsorption of basic fibroblast growth factor (bFGF) on the hydroxyapatite (001) surface was investigated by a combination of replica-exchange molecular dynamics (REMD) and conventional molecular dynamics (CMD) methods. In CMD, the protein cannot readily cross the surface water layer, whereas in REMD, the protein can cross the adsorption barrier from the surface water layer and go through weak, medium, then strong adsorption states with three energetically preferred configurations: heparin-binding-up (HP-up), heparin-binding-middle (HP-middle), and heparin-binding-down (HP-down). The HP-middle orientation, with the strongest adsorption energy (-1149 ± 40 kJ·mol(-1)), has the largest adsorption population (52.1-52.6%) and exhibits the largest conformational charge (RMSD of 0.26 ± 0.01 nm) among the three orientations. The HP-down and HP-up orientations, with smaller adsorption energies of -1022 ± 55 and -894 ± 70 kJ·mol(-1), respectively, have smaller adsorption populations of 27.4-27.7% and 19.7-20.5% and present smaller RMSD values of 0.21 ± 0.01 and 0.19 ± 0.01 nm, respectively. The convergent distribution indicates that nearly half of the population (in the HP-middle orientation) will support both FGF/FGFR and DGR-integrin signaling and another half (in the HP-up and HP-down orientations) will support DGR-integrin signaling. The major population (~80%) has the protein dipole directed outward. In the strong adsorption state, there are usually 2 to 3 basic residues that form the anchoring interactions of 210-332 kJ·mol(-1) per residue or that are accompanied by an acidic residue with an adsorption energy of ~207 kJ·mol(-1). Together, the major bound residues form a triangle or a quadrilateral on the surface and stabilize the adsorption geometrically, which indicates topologic matching between the protein and HAP surfaces.
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Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions
Dzierlenga, M.W.; Varga, M.J.
2016-01-01
The mechanisms of enzymatic reactions are studied via a host of computational techniques. While previous methods have been used successfully, many fail to incorporate the full dynamical properties of enzymatic systems. This can lead to misleading results in cases where enzyme motion plays a significant role in the reaction coordinate, which is especially relevant in particle transfer reactions where nuclear tunneling may occur. In this chapter, we outline previous methods, as well as discuss newly developed dynamical methods to interrogate mechanisms of enzymatic particle transfer reactions. These new methods allow for the calculation of free energy barriers and kinetic isotope effects (KIEs) with the incorporation of quantum effects through centroid molecular dynamics (CMD) and the full complement of enzyme dynamics through transition path sampling (TPS). Recent work, summarized in this chapter, applied the method for calculation of free energy barriers to reaction in lactate dehydrogenase (LDH) and yeast alcohol dehydrogenase (YADH). It was found that tunneling plays an insignificant role in YADH but plays a more significant role in LDH, though not dominant over classical transfer. Additionally, we summarize the application of a TPS algorithm for the calculation of reaction rates in tandem with CMD to calculate the primary H/D KIE of YADH from first principles. It was found that the computationally obtained KIE is within the margin of error of experimentally determined KIEs, and corresponds to the KIE of particle transfer in the enzyme. These methods provide new ways to investigate enzyme mechanism with the inclusion of protein and quantum dynamics. PMID:27497161
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LAMA2-related myopathy: Frequency among congenital and limb-girdle muscular dystrophies.
Løkken, Nicoline; Born, Alfred Peter; Duno, Morten; Vissing, John
2015-10-01
Muscular dystrophy caused by LAMA2-gene mutations is an autosomal recessive disease typically presenting as a severe, early-onset congenital muscular dystrophy (CMD). However, milder cases with a limb-girdle type muscular dystrophy (LGMD) have been described. In this study, we assessed the frequency and phenotypic spectrum of LAMA2-related muscular dystrophy in CMD (n = 18) and LGMD2 (n = 128) cohorts identified in the last 15 years in eastern Denmark. The medical history, brain-MRI, muscle pathology, muscle laminin-α2 expression, and genetic analyses were assessed. Molecular genetics revealed 2 pathogenic LAMA2 mutations in 5 of 18 CMD and 3 of 128 LGMD patients, corresponding to a LAMA2-mutation frequency of 28% in the CMD and 2.3% in the LGMD cohorts, respectively. This study demonstrates a wide clinical spectrum of LAMA2-related muscular dystrophy and its prevalence in an LGMD2 cohort, which indicates that LAMA2 muscular dystrophy should be included in the LGMD2 nomenclature. © 2015 Wiley Periodicals, Inc.
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CMD: a Cotton Microsatellite Database resource for Gossypium genomics
Blenda, Anna; Scheffler, Jodi; Scheffler, Brian; Palmer, Michael; Lacape, Jean-Marc; Yu, John Z; Jesudurai, Christopher; Jung, Sook; Muthukumar, Sriram; Yellambalase, Preetham; Ficklin, Stephen; Staton, Margaret; Eshelman, Robert; Ulloa, Mauricio; Saha, Sukumar; Burr, Ben; Liu, Shaolin; Zhang, Tianzhen; Fang, Deqiu; Pepper, Alan; Kumpatla, Siva; Jacobs, John; Tomkins, Jeff; Cantrell, Roy; Main, Dorrie
2006-01-01
Background The Cotton Microsatellite Database (CMD) is a curated and integrated web-based relational database providing centralized access to publicly available cotton microsatellites, an invaluable resource for basic and applied research in cotton breeding. Description At present CMD contains publication, sequence, primer, mapping and homology data for nine major cotton microsatellite projects, collectively representing 5,484 microsatellites. In addition, CMD displays data for three of the microsatellite projects that have been screened against a panel of core germplasm. The standardized panel consists of 12 diverse genotypes including genetic standards, mapping parents, BAC donors, subgenome representatives, unique breeding lines, exotic introgression sources, and contemporary Upland cottons with significant acreage. A suite of online microsatellite data mining tools are accessible at CMD. These include an SSR server which identifies microsatellites, primers, open reading frames, and GC-content of uploaded sequences; BLAST and FASTA servers providing sequence similarity searches against the existing cotton SSR sequences and primers, a CAP3 server to assemble EST sequences into longer transcripts prior to mining for SSRs, and CMap, a viewer for comparing cotton SSR maps. Conclusion The collection of publicly available cotton SSR markers in a centralized, readily accessible and curated web-enabled database provides a more efficient utilization of microsatellite resources and will help accelerate basic and applied research in molecular breeding and genetic mapping in Gossypium spp. PMID:16737546
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Machesky, Michael L.; Predota, M.; Wesolowski, David J
The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming thatmore » the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H-bond interactions between protolyzable surface oxygen groups and water were found to be stronger than those between bulk water molecules at all temperatures investigated in our CMD simulations (25, 150 and 250 C). Comparison with the protonation scheme previously determined for the (110) surface of isostructural cassiterite ({alpha}-SnO{sub 2}) reveals that the greater extent of H-bonding on the latter surface, and in particular between water and the terminal hydroxyl group (Sn-OH) results in the predicted protonation constant for that group being lower than for the bridged oxygen (Sn-O-Sn), while the reverse is true for the rutile (110) surface. These results demonstrate the importance of H-bond structure in dictating surface protonation behavior, and that explicit use of this solvation structure within the refined MUSIC model framework results in predicted surface protonation constants that are also consistent with a variety of other experimental and computational data.« less
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Machesky, Michael L; Predota, Milan; Wesolowski, David J; Vlcek, Lukas; Cummings, Peter T; Rosenqvist, Jörgen; Ridley, Moira K; Kubicki, James D; Bandura, Andrei V; Kumar, Nitin; Sofo, Jorge O
2008-11-04
The detailed solvation structure at the (110) surface of rutile (alpha-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 A of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 degrees C that agrees quantitatively with the experimentally determined value (5.4+/-0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pHznpc values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 degrees C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pHznpcvalue of the rutile (110) surface at 25 degrees C into quantitative agreement with the experimental value (4.8+/-0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H-bond interactions between protolyzable surface oxygen groups and water were found to be stronger than those between bulk water molecules at all temperatures investigated in our CMD simulations (25, 150 and 250 degrees C). Comparison with the protonation scheme previously determined for the (110) surface of isostructural cassiterite (alpha-SnO2) reveals that the greater extent of H-bonding on the latter surface, and in particular between water and the terminal hydroxyl group (Sn-OH) results in the predicted protonation constant for that group being lower than for the bridged oxygen (Sn-O-Sn), while the reverse is true for the rutile (110) surface. These results demonstrate the importance of H-bond structure in dictating surface protonation behavior, and that explicit use of this solvation structure within the refined MUSIC model framework results in predicted surface protonation constants that are also consistent with a variety of other experimental and computational data.
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Chauhan, Raj Deepika; Wagaba, Henry; Moll, Theodore; Alicai, Titus; Miano, Douglas; Carrington, James C.; Taylor, Nigel J.
2016-01-01
Summary Cassava mosaic disease (CMD) and cassava brown streak disease (CBSD) are the two most important viral diseases affecting cassava production in Africa. Three sources of resistance are employed to combat CMD: polygenic recessive resistance, termed CMD1, the dominant monogenic type, named CMD2, and the recently characterized CMD3. The farmer‐preferred cultivar TME 204 carries inherent resistance to CMD mediated by CMD2, but is highly susceptible to CBSD. Selected plants of TME 204 produced for RNA interference (RNAi)‐mediated resistance to CBSD were regenerated via somatic embryogenesis and tested in confined field trials in East Africa. Although micropropagated, wild‐type TME 204 plants exhibited the expected levels of resistance, all plants regenerated via somatic embryogenesis were found to be highly susceptible to CMD. Glasshouse studies using infectious clones of East African cassava mosaic virus conclusively demonstrated that the process of somatic embryogenesis used to regenerate cassava caused the resulting plants to become susceptible to CMD. This phenomenon could be replicated in the two additional CMD2‐type varieties TME 3 and TME 7, but the CMD1‐type cultivar TMS 30572 and the CMD3‐type cultivar TMS 98/0505 maintained resistance to CMD after passage through somatic embryogenesis. Data are presented to define the specific tissue culture step at which the loss of CMD resistance occurs and to show that the loss of CMD2‐mediated resistance is maintained across vegetative generations. These findings reveal new aspects of the widely used technique of somatic embryogenesis, and the stability of field‐level resistance in CMD2‐type cultivars presently grown by farmers in East Africa, where CMD pressure is high. PMID:26662210
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Functional Loop Dynamics of the Streptavidin-Biotin Complex
Song, Jianing; Li, Yongle; Ji, Changge; Zhang, John Z. H.
2015-01-01
Accelerated molecular dynamics (aMD) simulation is employed to study the functional dynamics of the flexible loop3-4 in the strong-binding streptavidin-biotin complex system. Conventional molecular (cMD) simulation is also performed for comparison. The present study reveals the following important properties of the loop dynamics: (1) The transition of loop3-4 from open to closed state is observed in 200 ns aMD simulation. (2) In the absence of biotin binding, the open-state streptavidin is more stable, which is consistent with experimental evidences. The free energy (ΔG) difference is about 5 kcal/mol between two states. But with biotin binding, the closed state is more stable due to electrostatic and hydrophobic interactions between the loop3-4 and biotin. (3) The closure of loop3-4 is concerted to the stable binding of biotin to streptavidin. When the loop3-4 is in its open-state, biotin moves out of the binding pocket, indicating that the interactions between the loop3-4 and biotin are essential in trapping biotin in the binding pocket. (4) In the tetrameric streptavidin system, the conformational change of the loop3-4 in each monomer is independent of each other. That is, there is no cooperative binding for biotin bound to the four subunits of the tetramer. PMID:25601277
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Ferreira, Ary R; Rino, José P
2017-08-24
Solid-state nuclear magnetic resonance (ssNMR) experimental 27 Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short- and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments.
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Endodontic photodynamic therapy ex vivo
Ng, Raymond; Singh, Fiza; Papamanou, Despoina A.; Song, Xiaoqing; Patel, Chitrang; Holewa, Colleen; Patel, Niraj; Klepac-Ceraj, Vanja; Fontana, Carla R.; Kent, Ralph; Pagonis, Tom C.; Stashenko, Philip P.; Soukos, Nikolaos S.
2010-01-01
Objective To evaluate the anti-microbial effects of photodynamic therapy (PDT) on infected human teeth ex vivo. Materials and Methods Fifty-two freshly extracted teeth with pulpal necrosis and associated periradicular radiolucencies were obtained from 34 subjects. Twenty-six teeth with 49 canals received chemomechanical debridement (CMD) with 6% NaOCl and twenty-six teeth with 52 canals received CMD plus PDT. For PDT, root canal systems were incubated with methylene blue (MB) at concentration of 50 µg/ml for 5 minutes followed by exposure to red light at 665 nm with an energy fluence of 30 J/cm2. The contents of root canals were sampled by flushing the canals at baseline and following CMD alone or CMD+PDT and were serially diluted and cultured on blood agar. Survival fractions were calculated by counting colony-forming units (CFU). Partial characterization of root canal species at baseline and following CMD alone or CMD+PDT was performed using DNA probes to a panel of 39 endodontic species in the checkerboard assay. Results The Mantel-Haenszel chi-square test for treatment effects demonstrated the better performance of CMD+PDT over CMD (P=0.026). CMD+PDT significantly reduced the frequency of positive canals relative to CMD alone (P=0.0003). Following CMD+PDT, 45 of 52 canals (86.5%) had no CFU as compared to 24 of 49 canals (49%) treated with CMD (canal flush samples). The CFU reductions were similar when teeth or canals were treated as independent entities. Post-treatment detection levels for all species were markedly lower for canals treated by CMD+PDT than were for those treated by CMD alone. Bacterial species within dentinal tubules were detected in 17/22 (77.3%) and 15/29 (51.7%) of canals in the CMD and CMD+PDT group, respectively (P= 0.034). Conclusion Data indicate that PDT significantly reduces residual bacteria within the root canal system, and that PDT, if further enhanced by technical improvements, holds substantial promise as an adjunct to CMD. PMID:21238805
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Education Mitigates the Relationship of Stress and Mental Disorders Among Rural Indian Women.
Fahey, Nisha; Soni, Apurv; Allison, Jeroan; Vankar, Jagdish; Prabhakaran, Anusha; Moore Simas, Tiffany A; Byatt, Nancy; Phatak, Ajay; O'Keefe, Eileen; Nimbalkar, Somashekhar
Common mental disorders (CMD) are a constellation of mental health conditions that include depression, anxiety, and other related nonpsychotic affective disorders. Qualitative explanatory models of mental health among reproductive-aged women in India reveal that distress is strongly associated with CMD. The relationship of perceived stress and CMD might be attenuated or exacerbated based on an individual's sociodemographic characteristics. To screen for Common Mental Disorders (CMD) among reproductive-aged women from rural western India and explore how the relationship between perceived stress and CMD screening status varies by sociodemographic characteristics. Cross-sectional survey of 700 women from rural Gujarat, India. CMD screening status was assessed using Self-Reported Questionnaire 20 (SRQ-20). Factors associated with CMD screening status were evaluated using multivariable logistic regression. Effect modification for the relationship of perceived stress and CMD screening status was assessed using interaction terms and interpreted in terms of predicted probabilities. The analytic cohort included 663 women, with roughly 1 in 4 screening positive for CMD (157, 23.7%). Poor income, low education, food insecurity, and recurrent thoughts after traumatic events were associated with increased risk of positive CMD screen. Perceived stress was closely associated with CMD screening status. Higher education attenuated the relationship between high levels of stress and CMD screening status (82.3%, 88.8%, 32.9%; P value for trend: 0.03). Increasing income and age attenuated the link between moderate stress and CMD. Our findings suggest a high burden of possible CMD among reproductive-aged women from rural western India. Higher education might mitigate the association between elevated stress and CMD. Future efforts to improve mental health in rural India should focus on preventing CMD by enhancing rural women's self-efficacy and problem-solving capabilities to overcome challenging life events and stressors, thereby reducing the risk of CMD. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.
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The Folding of de Novo Designed Protein DS119 via Molecular Dynamics Simulations.
Wang, Moye; Hu, Jie; Zhang, Zhuqing
2016-04-26
As they are not subjected to natural selection process, de novo designed proteins usually fold in a manner different from natural proteins. Recently, a de novo designed mini-protein DS119, with a βαβ motif and 36 amino acids, has folded unusually slowly in experiments, and transient dimers have been detected in the folding process. Here, by means of all-atom replica exchange molecular dynamics (REMD) simulations, several comparably stable intermediate states were observed on the folding free-energy landscape of DS119. Conventional molecular dynamics (CMD) simulations showed that when two unfolded DS119 proteins bound together, most binding sites of dimeric aggregates were located at the N-terminal segment, especially residues 5-10, which were supposed to form β-sheet with its own C-terminal segment. Furthermore, a large percentage of individual proteins in the dimeric aggregates adopted conformations similar to those in the intermediate states observed in REMD simulations. These results indicate that, during the folding process, DS119 can easily become trapped in intermediate states. Then, with diffusion, a transient dimer would be formed and stabilized with the binding interface located at N-terminals. This means that it could not quickly fold to the native structure. The complicated folding manner of DS119 implies the important influence of natural selection on protein-folding kinetics, and more improvement should be achieved in rational protein design.
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The Folding of de Novo Designed Protein DS119 via Molecular Dynamics Simulations
Wang, Moye; Hu, Jie; Zhang, Zhuqing
2016-01-01
As they are not subjected to natural selection process, de novo designed proteins usually fold in a manner different from natural proteins. Recently, a de novo designed mini-protein DS119, with a βαβ motif and 36 amino acids, has folded unusually slowly in experiments, and transient dimers have been detected in the folding process. Here, by means of all-atom replica exchange molecular dynamics (REMD) simulations, several comparably stable intermediate states were observed on the folding free-energy landscape of DS119. Conventional molecular dynamics (CMD) simulations showed that when two unfolded DS119 proteins bound together, most binding sites of dimeric aggregates were located at the N-terminal segment, especially residues 5–10, which were supposed to form β-sheet with its own C-terminal segment. Furthermore, a large percentage of individual proteins in the dimeric aggregates adopted conformations similar to those in the intermediate states observed in REMD simulations. These results indicate that, during the folding process, DS119 can easily become trapped in intermediate states. Then, with diffusion, a transient dimer would be formed and stabilized with the binding interface located at N-terminals. This means that it could not quickly fold to the native structure. The complicated folding manner of DS119 implies the important influence of natural selection on protein-folding kinetics, and more improvement should be achieved in rational protein design. PMID:27128902
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Endodontic photodynamic therapy ex vivo.
Ng, Raymond; Singh, Fiza; Papamanou, Despina A; Song, Xiaoqing; Patel, Chitrang; Holewa, Colleen; Patel, Niraj; Klepac-Ceraj, Vanja; Fontana, Carla R; Kent, Ralph; Pagonis, Tom C; Stashenko, Philip P; Soukos, Nikolaos S
2011-02-01
The objective of this study was to evaluate the antimicrobial effects of photodynamic therapy (PDT) on infected human teeth ex vivo. Fifty-two freshly extracted teeth with pulpal necrosis and associated periradicular radiolucencies were obtained from 34 subjects. Twenty-six teeth with 49 canals received chemomechanical debridement (CMD) with 6% NaOCl, and 26 teeth with 52 canals received CMD plus PDT. For PDT, root canal systems were incubated with methylene blue (MB) at concentration of 50 μg/mL for 5 minutes, followed by exposure to red light at 665 nm with an energy fluence of 30 J/cm(2). The contents of root canals were sampled by flushing the canals at baseline and after CMD alone or CMD+PDT and were serially diluted and cultured on blood agar. Survival fractions were calculated by counting colony-forming units (CFUs). Partial characterization of root canal species at baseline and after CMD alone or CMD+PDT was performed by using DNA probes to a panel of 39 endodontic species in the checkerboard assay. The Mantel-Haenszel χ(2) test for treatment effects demonstrated the better performance of CMD+PDT over CMD (P = .026). CMD+PDT significantly reduced the frequency of positive canals relative to CMD alone (P = .0003). After CMD+PDT, 45 of 52 canals (86.5%) had no CFUs as compared with 24 of 49 canals (49%) treated with CMD (canal flush samples). The CFU reductions were similar when teeth or canals were treated as independent entities. Post-treatment detection levels for all species were markedly lower for canals treated by CMD+PDT than they were for those treated by CMD alone. Bacterial species within dentinal tubules were detected in 17 of 22 (77.3%) and 15 of 29 (51.7%) canals in the CMD and CMD+PDT groups, respectively (P = .034). Data indicate that PDT significantly reduces residual bacteria within the root canal system, and that PDT, if further enhanced by technical improvements, holds substantial promise as an adjunct to CMD. Copyright © 2011 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.
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Payne, Deborah A; Baluchova, Katarina; Peoc'h, Katell H; van Schaik, Ron H N; Chan, K C Allen; Maekawa, Masato; Mamotte, Cyril; Russomando, Graciela; Rousseau, François; Ahmad-Nejad, Parviz
2017-04-01
Multiple organizations produce guidance documents that provide opportunities to harmonize quality practices for diagnostic testing. The International Organization for Standardization ISO 15189 standard addresses requirements for quality in management and technical aspects of the clinical laboratory. One technical aspect addresses the complexities of the pre-examination phase prior to diagnostic testing. The Committee for Molecular Diagnostics of the International Federation for Clinical Chemistry and Laboratory Medicine (also known as, IFCC C-MD) conducted a survey of international molecular laboratories and determined ISO 15189 to be the most referenced guidance document. In this review, the IFCC C-MD provides case-based examples illustrating the value of select pre-examination processes as these processes relate to molecular diagnostic testing. Case-based examples in infectious disease, oncology, inherited disease and pharmacogenomics address the utility of: 1) providing information to patients and users, 2) designing requisition forms, 3) obtaining informed consent and 4) maintaining sample integrity prior to testing. The pre-examination phase requires extensive and consistent communication between the laboratory, the healthcare provider and the end user. The clinical vignettes presented in this paper illustrate the value of applying select ISO 15189 recommendations for general laboratory to the more specialized area of Molecular Diagnostics. Copyright © 2016 Elsevier B.V. All rights reserved.
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Interfacial properties, thin film stability and foam stability of casein micelle dispersions.
Chen, Min; Sala, Guido; Meinders, Marcel B J; van Valenberg, Hein J F; van der Linden, Erik; Sagis, Leonard M C
2017-01-01
Foam stability of casein micelle dispersions (CMDs) strongly depends on aggregate size. To elucidate the underlying mechanism, the role of interfacial and thin film properties was investigated. CMDs were prepared at 4°C and 20°C, designated as CMD 4°C and CMD 20°C . At equal protein concentrations, foam stability of CMD 4 °C (with casein micelle aggregates) was markedly higher than CMD 20°C (without aggregates). Although the elastic modulus of CMD 4°C was twice as that of CMD 20°C at 0.005Hz, the protein adsorbed amount was slightly higher for CMD 20°C than for CMD 4°C , which indicated a slight difference in interfacial composition of the air/water interface. Non-linear surface dilatational rheology showed minor differences between mechanical properties of air/water interfaces stabilized by two CMDs. These differences in interfacial properties could not explain the large difference in foam stability between two CMDs. Thin film analysis showed that films made with CMD 20°C drained to a more homogeneous film compared to films stabilized by CMD 4°C . Large casein micelle aggregates trapped in the thin film of CMD 4°C made the film more heterogeneous. The rupture time of thin films was significantly longer for CMD 4°C (>1h) than for CMD 20°C (<600s) at equal protein concentration. After homogenization, which broke down the aggregates, the thin films of CMD 4°C became much more homogeneous, and both the rupture time of thin films and foam stability decreased significantly. In conclusion, the increased stability of foam prepared with CMD 4°C appears to be the result of entrapment of casein micelle aggregates in the liquid films of the foam. Copyright © 2016 Elsevier B.V. All rights reserved.
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Stol, Daphne M; Hollander, Monika; Nielen, Markus M J; Badenbroek, Ilse F; Schellevis, François G; de Wit, Niek J
2018-03-01
Current guidelines acknowledge the need for cardiometabolic disease (CMD) prevention and recommend five-yearly screening of a targeted population. In recent years programs for selective CMD-prevention have been developed, but implementation is challenging. The question arises if general practices are adequately prepared. Therefore, the aim of this study is to assess the organizational preparedness of Dutch general practices and the facilitators and barriers for performing CMD-prevention in practices currently implementing selective CMD-prevention. Observational study. Dutch primary care. General practices. Organizational characteristics. General practices implementing selective CMD-prevention are more often organized as a group practice (49% vs. 19%, p = .000) and are better organized regarding chronic disease management compared to reference practices. They are motivated for performing CMD-prevention and can be considered as 'frontrunners' of Dutch general practices with respect to their practice organization. The most important reported barriers are a limited availability of staff (59%) and inadequate funding (41%). The organizational infrastructure of Dutch general practices is considered adequate for performing most steps of selective CMD-prevention. Implementation of prevention programs including easily accessible lifestyle interventions needs attention. All stakeholders involved share the responsibility to realize structural funding for programmed CMD-prevention. Aforementioned conditions should be taken into account with respect to future implementation of selective CMD-prevention. Key Points There is need for adequate CMD prevention. Little is known about the organization of selective CMD prevention in general practices. • The organizational infrastructure of Dutch general practices is adequate for performing most steps of selective CMD prevention. • Implementation of selective CMD prevention programs including easily accessible services for lifestyle support should be the focus of attention. • Policy makers, health insurance companies and healthcare professionals share the responsibility to realize structural funding for selective CMD prevention.
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Threshold responses in runoff from sub-humid heterogeneous low relief regions
NASA Astrophysics Data System (ADS)
Devito, K.; Hokanson, K. J.; Chasmer, L.; Kettridge, N.; Lukenbach, M.; Mendoza, C. A.; Moore, P.; Peters, D.; Silins, U.
2017-12-01
We examined runoff in 20 catchments (50 to 50000 km2) over a 25 year wet and dry climate cycle to understand temporal and spatial thresholds in runoff generation responses in the water limited, glaciated continental Boreal Plains (BP) eco-region of Western Canada. Annual runoff ranged over 3 orders of magnitude (<3 mm to >300 mm/year) but was poorly correlated with annual precipitation. A threshold relationship was observed with multi-year cumulative moisture deficit (CMD) that reflected temporal and spatial differences in effective storage, antecedent moisture state and hydrologic connectivity among catchments with differing portions of land-cover (e.g. wetland vs. forestland) and glacial-deposit types. During dry states (CMD< -200 mm), catchment annual low flow ranged by over one order of magnitude (2 to 80 mm/yr), and increased with percent area of coarse textured deposits. In fine textured catchments, runoff was only observed in catchments with >30% wetland area. During mesic conditions (CMD 0 mm), runoff remained very low in catchments with large proportions of forests and poorly connected open water depressions associated with fine-textured moraines. Runoff was positively correlated with percent peatland area, suggesting that peatland networks were the primary source areas of surface water to regional runoff. During the infrequent wet states (CMD > 200 mm) of the study period, runoff coefficients were similar among all catchments indicating that both forests and peatlands contributed to catchment runoff. . Rather than estimating regional runoff from topographic drainage networks, integrating CMD with the classification of catchments based on land-cover configuration and glacial-deposit type can: 1) better represent water cycling and regional sink-source dynamics controlling regional runoff, and 2) provide an effective management framework for predicting climate and land-use impacts on regional runoff in low relief glacial landscapes such as the Boreal Plain.
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Patet, Camille; Quintard, Hervé; Suys, Tamarah; Bloch, Jocelyne; Daniel, Roy T; Pellerin, Luc; Magistretti, Pierre J; Oddo, Mauro
2015-10-15
Lactate may represent a supplemental fuel for the brain. We examined cerebral lactate metabolism during prolonged brain glucose depletion (GD) in acute brain injury (ABI) patients monitored with cerebral microdialysis (CMD). Sixty episodes of GD (defined as spontaneous decreases of CMD glucose from normal to low [<1.0 mmol/L] for at least 2 h) were identified among 26 patients. During GD, we found a significant increase of CMD lactate (from 4 ± 2.3 to 5.4 ± 2.9 mmol/L), pyruvate (126.9 ± 65.1 to 172.3 ± 74.1 μmol/L), and lactate/pyruvate ratio (LPR; 27 ± 6 to 35 ± 9; all, p < 0.005), while brain oxygen and blood lactate remained normal. Dynamics of lactate and glucose supply during GD were further studied by analyzing the relationships between blood and CMD samples. There was a strong correlation between blood and brain lactate when LPR was normal (r = 0.56; p < 0.0001), while an inverse correlation (r = -0.11; p = 0.04) was observed at elevated LPR >25. The correlation between blood and brain glucose also decreased from r = 0.62 to r = 0.45. These findings in ABI patients suggest increased cerebral lactate delivery in the absence of brain hypoxia when glucose availability is limited and support the concept that lactate acts as alternative fuel.
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Assessment of treatment outcome in patients with craniomandibular dysfunction.
de Leeuw, J R; Steenks, M H; Ros, W J; Lobbezoo-Scholte, A M; Bosman, F; Winnubst, J A
1994-11-01
Psychosocial, socio-demographic and symptom characteristics have been shown to be associated with treatment outcome in patients with craniomandibular dysfunction (CMD). This study was performed to assess to what extent symptoms and correlates of CMD change as a consequence of conservative treatment for CMD. Treatment outcome in a group of CMD patients treated with a stabilization splint (experimental group) was compared with that of a group of patients with CMD who were not treated for CMD (control group). Patients in the experimental group had fewer symptoms of CMD at the end of treatment. However, several symptoms and correlates of CMD also improved in the control group (severity of pain, joint noises, ear symptoms). It was therefore questioned whether all improvements in symptoms and correlates of CMD in the experimental group could be attributed to the treatment received. Results suggest that the main improvement that might be ascribed to therapy was a decrease in 'jaw symptoms'. There was a noticeable decrease in depression and an increased use of 'planned actions and rational thinking' as a coping style in the experimental group whereas these variables did not change in the control group. Implications and suggestions for further research are discussed.
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Dzierlenga, Michael W; Antoniou, Dimitri; Schwartz, Steven D
2015-04-02
The mechanisms involved in enzymatic hydride transfer have been studied for years, but questions remain due, in part, to the difficulty of probing the effects of protein motion and hydrogen tunneling. In this study, we use transition path sampling (TPS) with normal mode centroid molecular dynamics (CMD) to calculate the barrier to hydride transfer in yeast alcohol dehydrogenase (YADH) and human heart lactate dehydrogenase (LDH). Calculation of the work applied to the hydride allowed for observation of the change in barrier height upon inclusion of quantum dynamics. Similar calculations were performed using deuterium as the transferring particle in order to approximate kinetic isotope effects (KIEs). The change in barrier height in YADH is indicative of a zero-point energy (ZPE) contribution and is evidence that catalysis occurs via a protein compression that mediates a near-barrierless hydride transfer. Calculation of the KIE using the difference in barrier height between the hydride and deuteride agreed well with experimental results.
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Kofler, Mario; Schiefecker, Alois J; Beer, Ronny; Gaasch, Maxime; Rhomberg, Paul; Stover, John; Pfausler, Bettina; Thomé, Claudius; Schmutzhard, Erich; Helbok, Raimund
2018-03-01
Low brain tissue glucose levels after acute brain injury are associated with poor outcome. Whether enteral nutrition (EN) reliably increases cerebral glucose levels remains unclear. In this retrospective analysis of prospectively collected observational data, we investigate the effect of EN on brain metabolism in 17 poor-grade subarachnoid hemorrhage (SAH) patients undergoing cerebral microdialysis (CMD) monitoring. CMD-values were obtained hourly. A nutritional intervention was defined as the clinical routine administration of EN without supplemental parenteral nutrition. Sixty-three interventions were analyzed. The mean amount of EN per intervention was 472.4 ± 10.7 kcal. CMD-glucose levels significantly increased from 1.59 ± 0.13 mmol/l at baseline to a maximum of 2.03 ± 0.2 mmol/l after 5 h (p < 0.001), independently of insulin-treatment, baseline serum glucose, baseline brain metabolic distress (CMD-lactate-to-pyruvate-ratio (LPR) > 40) and the microdialysis probe location. The increase in CMD-glucose was directly dependent on the magnitude of increase of serum glucose levels (p = 0.007). No change in CMD-lactate, CMD-pyruvate, CMD-LPR, or CMD-glutamate (p > 0.4) was observed. Routine EN also increased CMD-glucose even if baseline concentrations were critically low ( < 0.7 mmol/l, neuroglucopenia; p < 0.001). These results may have treatment implications regarding glucose management of poor-grade aneurysmal SAH patients.
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Occupations, work characteristics and common mental disorder.
Stansfeld, S A; Pike, C; McManus, S; Harris, J; Bebbington, P; Brugha, T; Hassiotis, A; Jenkins, R; Meltzer, H; Moran, P; Clark, C
2013-05-01
The present study aimed to assess the prevalence of common mental disorders (CMDs) by occupation in a representative sample of the English adult population. Another aim was to examine whether the increased risk of CMD in some occupations could be explained by adverse work characteristics. Method We derived a sample of 3425 working-age respondents from the Adult Psychiatric Morbidity Survey 2007. Occupations were classified by Standard Occupational Classification group, and CMD measured by the Revised Clinical Interview Schedule. Job characteristics were measured by questionnaire, and tested as explanatory factors in associations of occupation and CMD. After adjusting for age, gender, housing tenure and marital status, caring personal service occupations had the greatest risk of CMD compared with all occupations (odds ratio 1.73, 95% confidence interval 1.16-2.58). The prevalence of adverse psychosocial work characteristics did not follow the pattern of CMD by occupation. Work characteristics did not explain the increased risk of CMDs associated with working in personal service occupations. Contrary to our hypotheses, adding work characteristics individually to the association of occupation and CMD tended to increase rather than decrease the odds for CMD. As has been found by others, psychosocial work characteristics were associated with CMD. However, we found that in our English national dataset they could not explain the high rates of CMD in particular occupations. We suggest that selection into occupations may partly explain high CMD rates in certain occupations. Also, we did not measure emotional demands, and these may be important mediators of the relationship between occupation type and CMDs.
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Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.
Miao, Yinglong; Sinko, William; Pierce, Levi; Bucher, Denis; Walker, Ross C; McCammon, J Andrew
2014-07-08
Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20 k B T) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2-3 k B T). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼ k B T, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting "PyReweighting" is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/.
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Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation
2015-01-01
Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20kBT) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2–3kBT). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼kBT, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting “PyReweighting” is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/. PMID:25061441
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Xie, Y H; Li, X P; Xu, Z X; Qian, P; Li, X L; Wang, Y Q
2016-09-02
In this research, compound Maqin decoction (CMD) has been shown to positively affect in airway inflammation of asthma models. We evaluated the effects of CMD on the expression of transforming growth factor (TGF)-β1/Smad proteins, interleukin (IL)-17, and IL-10 in lung tissue of asthmatic rats. Asthma was induced in a rat model using ovalbumin. After a 4-week treatment with CMD, rats were killed to evaluate the expression of TGF-β1 and Smad proteins in lung tissue. IL-10 and IL-17 levels in lung tissue homogenates were determined by ELISA. The expression of TGF-β1 and Smad3 protein increased, whereas expression of Smad7 protein decreased upon high-dose or low-dose treatment with CMD or by intervention with dexamethasone, compared to the control. There was a significant difference between treatment with a high dose CMD and the control treatment, but no significant difference was found between high-dose CMD treatment and dexamethasone intervention. The expression of TGF-β1 and Smad7 protein increased, whereas the expression of Smad3 protein decreased in the model group compared to other groups. In the CMD high-dose group, low-dose group, and dexamethasone intervention group, the IL-17 concentrations in lung tissue homogenates were decreased, while IL-10 levels were increased. Again, there was a significant difference between CMD high-dose and control treatment, but not between CMD high-dose treatment and dexamethasone intervention. Thus, positive effects of CMD against asthmatic airway remodeling may be due to its regulatory effect on TGF-β1, Smad3, and Smad7 protein levels and on cytokines such as IL-10 and IL-17.
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NASA Astrophysics Data System (ADS)
Sangiovanni, Davide G.; Alling, Björn; Hultman, Lars; Abrikosov, Igor A.
2015-03-01
We use ab-initio and classical molecular dynamics (AIMD, CMD) to simulate diffusion of N vacancy and N self-interstitial point-defects in B1 TiN. The physical properties of TiN, important material system for thin film and coatings applications, are largely dictated by concentration and mobility of point defects. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, MD simulations reveal an unanticipated atomistic process, which controls the spontaneous formation of N-self-interstitial/N-vacancy pairs (Frenkel pairs) in defect-free TiN. This entails that a N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair NI and NV recombine within a fraction of ns; 50% of these processes result in the exchange of two nitrogen lattice atoms. Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired NI and NV point defects. The Knut and Alice Wallenberg foundation (Isotope Project, 2011.0094), the Swedish Research Council (VR) Linköping Linnaeus Initiative LiLi-NFM (Grant 2008-6572), and the Swedish Government Strategic Research (Grant MatLiU 2009-00971).
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Haile, Yohannes Gebreegziabhere; Alemu, Sisay Mulugeta; Habtewold, Tesfa Dejenie
2017-01-01
Common mental disorder (CMD) is prevalent in industrialized and non-industrialized countries. The prevalence of CMD among university students was 28.8-44.7% and attributed to several risk factors, such as schooling. The aim of this study was to assess the prevalence and risk factors of CMD. In addition, the association between CMD and academic performance was tested. Institution based cross-sectional study was conducted with 422 students at Debre Berhan university from March to April 2015. CMD was the primary outcome variable whereas academic performance was the secondary outcome variable. Kessler psychological distress (K10) scale was used to assess CMD. Bivariate and multiple logistic regression analysis were performed for modeling the primary outcome variable; independent samples T test and linear regression analysis were carried out for modeling the secondary outcome variable. The strength of association was interpreted using odds ratio and regression coefficient (β) and decision on statistical significance was made at a p value of 0.05. Data were entered using EPI-data version 3.1 software and analyzed using the Statistical Package for the Social Sciences (SPSS) version 20.01 software. The prevalence of CMD was 63.1%. Field of study (p = 0.008, OR = 0.2, 95% CI 0.04-0.61), worshiping (p = 0.04, OR = 1.8, 95% CI 1.02-3.35), insomnia (p < 0.001, OR = 3.8, 95% CI 2.21-6.57), alcohol drinking (p = 0.006, OR = 2.7, 95% CI 1.33-5.66), and headache (p = 0.02, OR = 2.1, 95% CI 1.10-3.86) were identified risk factors for CMD. The mean cumulative grade point average of students with CMD was lower by 0.02 compared to those without CMD, but not statistically significant (p = 0.70, β = -0.02, 95% CI -0.15 to 0.10). CMD explained only 0.8% (r 2 = 0.008) of the difference in academic performance between students. At least three out of five students fulfilled CMD diagnostic criteria. The statistically significant risk factors were field of study, worshiping, insomnia, alcohol drinking, and headache. Moreover, there was no statistically significant association between CMD and academic performance. Undertaking integrated evidence-based intervention focusing on students with poor sleep quality, poor physical health, and who drink alcohol is essential if the present finding confirmed by a longitudinal study.
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Mejía-Rentería, Hernán; Lee, Joo Myung; Lauri, Francesco; van der Hoeven, Nina W; de Waard, Guus A; Macaya, Fernando; Pérez-Vizcayno, María José; Gonzalo, Nieves; Jiménez-Quevedo, Pilar; Nombela-Franco, Luis; Salinas, Pablo; Núñez-Gil, Iván; Del Trigo, María; Goto, Sonoka; Lee, Hyun Jong; Liontou, Catherine; Fernández-Ortiz, Antonio; Macaya, Carlos; van Royen, Niels; Koo, Bon-Kwon; Escaned, Javier
2018-04-23
The authors sought to evaluate the influence of coronary microcirculatory dysfunction (CMD) on the diagnostic performance of the quantitative flow ratio (QFR). Functional angiographic assessment of coronary stenoses based on fluid dynamics, such as QFR, constitutes an attractive alternative to fractional flow reserve (FFR). However, it is unknown whether CMD affects the reliability of angiography-based functional indices. FFR and the index of microcirculatory resistance (IMR) were measured in 300 vessels (248 patients) as part of a multicenter international registry. QFR was calculated at a blinded core laboratory. Vessels were classified into 2 groups according to microcirculatory status: low IMR (<23 U), and high IMR (≥23 U, CMD). The impact of CMD on the diagnostic performance of QFR, as well as on incremental value of QFR over quantitative angiography, was assessed using FFR as reference. Percent diameter stenosis (%DS) and FFR were similar in low- and high-IMR groups (%DS 51 ± 12% vs. 53 ± 11%; p = 0.16; FFR 0.80 ± 0.11 vs. 0.81 ± 0.11; p = 0.23, respectively). In the overall cohort, classification agreement (CA) between QFR and FFR and diagnostic efficiency of QFR (area under the receiver-operating characteristics curve [AUC]) were high (CA: 88%; AUC: 0.93 [95% confidence interval (CI): 0.90 to 0.96]). However, when assessed according to microcirculatory status, a significantly lower CA and AUC of QFR were found in the high-IMR group as compared with the low-IMR group (CA: 76% vs. 92%; p < 0.001; AUC: 0.88 [95% CI: 0.79 to 0.94] vs. 0.96 [95% CI: 0.92 to 0.98]; p < 0.05). Compared with angiographic assessment, QFR increased by 0.20 (p < 0.001) and by 0.16 (p < 0.001) the AUC of %DS in low- and high-IMR groups, respectively. Independent predictors of misclassification between QFR and FFR were high IMR and acute coronary syndrome. CMD decreases the diagnostic performance of QFR. However, even in the presence of CMD, QFR remains superior to angiography alone in ascertaining functional stenosis severity. Copyright © 2018 American College of Cardiology Foundation. Published by Elsevier Inc. All rights reserved.
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Increased polyamines as protective disease modifiers in congenital muscular dystrophy.
Kemaladewi, D U; Benjamin, J S; Hyatt, E; Ivakine, E A; Cohn, R D
2018-06-01
Most Mendelian disorders, including neuromuscular disorders, display extensive clinical heterogeneity that cannot be solely explained by primary genetic mutations. This phenotypic variability is largely attributed to the presence of disease modifiers, which can exacerbate or lessen the severity and progression of the disease. LAMA2-deficient congenital muscular dystrophy (LAMA2-CMD) is a fatal degenerative muscle disease resulting from mutations in the LAMA2 gene encoding Laminin-α2. Progressive muscle weakness is predominantly observed in the lower limbs in LAMA2-CMD patients, whereas upper limbs muscles are significantly less affected. However, very little is known about the molecular mechanism underlying differential pathophysiology between specific muscle groups. Here, we demonstrate that the triceps muscles of the dy2j/dy2j mouse model of LAMA2-CMD demonstrate very mild myopathic findings compared with the tibialis anterior (TA) muscles that undergo severe atrophy and fibrosis, suggesting a protective mechanism in the upper limbs of these mice. Comparative gene expression analysis reveals that S-Adenosylmethionine decarboxylase (Amd1) and Spermine oxidase (Smox), two components of polyamine pathway metabolism, are downregulated in the TA but not in the triceps of dy2j/dy2j mice. As a consequence, the level of polyamine metabolites is significantly lower in the TA than triceps. Normalization of either Amd1 or Smox expression in dy2j/dy2j TA ameliorates muscle fibrosis, reduces overactive profibrotic TGF-β pathway and leads to improved locomotion. In summary, we demonstrate that a deregulated polyamine metabolism is a characteristic feature of severely affected lower limb muscles in LAMA2-CMD. Targeted modulation of this pathway represents a novel therapeutic avenue for this devastating disease.
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Shahnaz, Gul; Iqbal, Javed; Rahmat, Deni; Perera, Glen; Laffleur, Flavia; Rossi, Denise; Bernkop-Schnürch, Andreas
2012-02-10
It was the aim of this study to develop a sustained parenteral peptide (DALCE) delivery system by the immobilization of DALCE to thiolated carboxymethyl dextran-cysteine (CMD-Cys) via disulfide bond formation. The resulting CMD-Cys-DALCE conjugate displayed a 22.6±7.9% (m/m) of DALCE (mean±S.D.; n=3). The conjugation of DALCE with CMD-Cys was confirmed by FTIR-ATR spectroscopy. In vitro release studies of conjugate CMD-Cys-DALCE in the presence of 2 μM/ml reduced glutathione (GSH) being also available in the plasma showed a sustained peptide release over a time period of 8 h, because of thiol/disulfide exchange reactions. For in vivo pharmacokinetic study, DALCE and CMD-Cys-DALCE were administered intravenously to male Sprague-Dawley rats at a dose of 1mg/kg. The AUC(0-8) (ng.min/ml) was determined to be 268848±924 and 40019±495 for CMD-Cys-DALCE and DALCE, respectively. The mean residence time (MRT) was determined to be 256±8 and 53.1±9.5 min for CMD-Cys-DALCE and for DALCE, respectively. CMD-Cys-DALCE showed a more than 5-fold increased elimination half-life (p<0.01), 3-fold decreased volume of distribution (p<0.01) and a 6.7-fold decreased plasma clearance rate (p<0.01) compared to DALCE. According to these findings, CMD-Cys-DALCE seems to act as prodrug by improving half-life and decreasing plasma clearance. Copyright © 2011 Elsevier B.V. All rights reserved.
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Acid-activatable oxidative stress-inducing polysaccharide nanoparticles for anticancer therapy.
Yoo, Wooyoung; Yoo, Donghyuck; Hong, Eunmi; Jung, Eunkyeong; Go, Yebin; Singh, S V Berwin; Khang, Gilson; Lee, Dongwon
2018-01-10
Drug delivery systems have been extensively developed to enhance the therapeutic efficacy of drugs by altering their pharmacokinetics and biodistribution. However, the use of high quantities of drug delivery systems can cause toxicity due to their poor metabolism and elimination. In this study, we developed polysaccharide-based drug delivery systems which exert potent therapeutic effects and could display synergistic therapeutic effects with drug payloads, leading to dose reduction. Cinnamaldehyde, a major component of cinnamon is known to induce anticancer activity by generating ROS (reactive oxygen species). We developed cinnamaldehyde-conjugated maltodextrin (CMD) as a polymeric prodrug of cinnamaldehyde and a drug carrier. Cinnamaldehyde was conjugated to the hydroxyl groups of maltodextrin via acid-cleavable acetal linkages, allowing facile formulation of nanoparticles and drug encapsulation. CMD nanoparticles induced acid-triggered ROS generation to induce apoptotic cell death. Camptothecin (CPT) was used as a model drug to investigate the potential of CMD nanoparticles as a drug carrier and also evaluate the synergistic anticancer effects with CMD nanoparticles. CPT-loaded CMD nanoparticles exhibited significantly higher anticancer activity than empty CMD nanoparticles and CPT alone in the study of mouse xenograft models, demonstrating the synergistic therapeutic effects of CMD with CPT. Taken together, we believe that CMD nanoparticles hold tremendous potential as a polymeric prodrug of cinnamaldehyde and a drug carrier in anticancer therapy. Copyright © 2017 Elsevier B.V. All rights reserved.
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Afshin, Ashkan; Micha, Renata; Khatibzadeh, Shahab; Fahimi, Saman; Shi, Peilin; Powles, John; Singh, Gitanjali; Yakoob, Mohammad Yawar; Abdollahi, Morteza; Al-Hooti, Suad; Farzadfar, Farshad; Houshiar-Rad, Anahita; Hwalla, Nahla; Koksal, Eda; Musaiger, Abdulrahman; Pekcan, Gulden; Sibai, Abla Mehio; Zaghloul, Sahar; Danaei, Goodarz; Ezzati, Majid; Mozaffarian, Dariush
2015-05-20
We conducted a comparative risk assessment analysis to estimate the cardiometabolic disease (CMD) mortality attributable to 11 dietary and 4 metabolic risk factors in 20 countries of the Middle East by age, sex and time. The national exposure distributions were obtained from a systematic search of multiple databases. Missing exposure data were estimated using a multilevel Bayesian hierarchical model. The aetiological effect of each risk factor on disease-specific mortality was obtained from clinical trials and observational studies. The number of disease-specific deaths was obtained from the 2010 Global Burden of Disease mortality database. Mortality due to each risk factor was determined using the population attributable fraction and total number of disease-specific deaths. Adult population in the Middle East by age, sex, country and time. Suboptimal diet was the leading risk factor for CMD mortality in 11 countries accounting for 48% (in Morocco) to 72% (in the United Arab Emirates) of CMD deaths. Non-optimal systolic blood pressure was the leading risk factor for CMD deaths in eight countries causing 45% (in Bahrain) to 68% (in Libya) of CMD deaths. Non-optimal body mass index and fasting plasma glucose were the third and fourth leading risk factors for CMD mortality in most countries. Among individual dietary factors, low intake of fruits accounted for 8% (in Jordan) to 21% (in Palestine) of CMD deaths and low intake of whole grains was responsible for 7% (in Palestine) to 22% (in the United Arab Emirates) of CMD deaths. Between 1990 and 2010, the CMD mortality attributable to most risk factors had decreased except for body mass index and trans-fatty acids. Our findings highlight key similarities and differences in the impact of the dietary and metabolic risk factors on CMD mortality in the countries of the Middle East and inform priorities for policy measures to prevent CMD. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.
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Fisher, J; Tran, T; Nguyen, T T; Nguyen, H; Tran, T D
2015-11-01
Common mental disorders (CMD) and adverse social circumstances are widespread among mothers of infants and toddlers in resource-constrained settings. These can undermine early childhood development through compromised caregiving and insufficient access to essential resources. The aim was to examine the effect of maternal CMD and social adversity in the post-partum year on toddler's length-for-age index in a rural low-income setting. A population-based prospective cohort study of women in Ha Nam province, Vietnam who completed baseline assessments in either late pregnancy or 4-6 weeks post partum and were followed up, with their toddlers, 15 months later. CMD were assessed at both points by psychiatrist-administered Structured Clinical Interviews for Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition Diagnoses. Anthropometric indices were calculated from toddler's age, sex, weight and length using World Health Organization Child Growth Standards. Social adversities were assessed by study-specific questions and locally validated psychometric instruments. The hypothesized model of factors governing toddler's length-for-age Z score (LAZ) was tested using path analysis. In total, 211/234 (90.1%) mother-toddler pairs provided complete data. Baseline prevalence of CMD among women was 33.6% and follow-up was 18.5%. The mean LAZ among toddlers was -1.03 and stunting prevalence (LAZ < -2) was 15.6%. Maternal CMD at baseline were indirectly related to toddler LAZ via maternal CMD at follow-up (regression coefficient = -0.05, 95% CI -0.11 to -0.01). Maternal CMD at follow-up was associated significantly with toddler LAZ (regression coefficient = -0.15, 95% CI -0.28 to -0.05). Poorer quality of marital relationship, mothers' experiences of childhood abuse and <30 days dedicated post-partum care were associated indirectly with lower toddler LAZ via maternal CMD. Maternal post-natal CMD are associated with child growth measured by LAZ in this resource-constrained setting. Social adversities affect child growth indirectly through increasing the risk of maternal CMD. Interventions to reduce stunting in low-income settings may need to address maternal CMD and social adversities in order to improve impact. © 2015 John Wiley & Sons Ltd.
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Afshin, Ashkan; Micha, Renata; Khatibzadeh, Shahab; Fahimi, Saman; Shi, Peilin; Powles, John; Singh, Gitanjali; Yakoob, Mohammad Yawar; Abdollahi, Morteza; Al-Hooti, Suad; Farzadfar, Farshad; Houshiar-rad, Anahita; Hwalla, Nahla; Koksal, Eda; Musaiger, Abdulrahman; Pekcan, Gulden; Sibai, Abla Mehio; Zaghloul, Sahar; Danaei, Goodarz; Ezzati, Majid; Mozaffarian, Dariush
2015-01-01
Objective/design We conducted a comparative risk assessment analysis to estimate the cardiometabolic disease (CMD) mortality attributable to 11 dietary and 4 metabolic risk factors in 20 countries of the Middle East by age, sex and time. The national exposure distributions were obtained from a systematic search of multiple databases. Missing exposure data were estimated using a multilevel Bayesian hierarchical model. The aetiological effect of each risk factor on disease-specific mortality was obtained from clinical trials and observational studies. The number of disease-specific deaths was obtained from the 2010 Global Burden of Disease mortality database. Mortality due to each risk factor was determined using the population attributable fraction and total number of disease-specific deaths. Setting/population Adult population in the Middle East by age, sex, country and time. Results Suboptimal diet was the leading risk factor for CMD mortality in 11 countries accounting for 48% (in Morocco) to 72% (in the United Arab Emirates) of CMD deaths. Non-optimal systolic blood pressure was the leading risk factor for CMD deaths in eight countries causing 45% (in Bahrain) to 68% (in Libya) of CMD deaths. Non-optimal body mass index and fasting plasma glucose were the third and fourth leading risk factors for CMD mortality in most countries. Among individual dietary factors, low intake of fruits accounted for 8% (in Jordan) to 21% (in Palestine) of CMD deaths and low intake of whole grains was responsible for 7% (in Palestine) to 22% (in the United Arab Emirates) of CMD deaths. Between 1990 and 2010, the CMD mortality attributable to most risk factors had decreased except for body mass index and trans-fatty acids. Conclusions Our findings highlight key similarities and differences in the impact of the dietary and metabolic risk factors on CMD mortality in the countries of the Middle East and inform priorities for policy measures to prevent CMD. PMID:25995236
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Common mental disorders among civil aviation pilots.
Feijó, Denise; Luiz, Ronir Raggio; Camara, Volney Magalhães
2012-05-01
The purpose of this study was to estimate the prevalence of suspected cases of common mental disorders (CMD) on Brazilian civil aviation pilots and to investigate associations between CMD, demographics, and labor variables. A quantitative cross-sectional study was conducted on 807 working pilots between October 2009 and October 2010 using a self-administered questionnaire to obtain sociodemographic data and information about workload. CMD prevalence was estimated with the Self-Reporting Questionnaire-20 items (SRQ-20). Multiple logistic regression was used in statistical data analyses. The overall prevalence of CMD was 6.7% with the cutoff point of 8 used in this study, i.e., scores greater than or equal to 8 in SRQ-20 define positive cases. Using alternative cutoffs, the prevalence was 9.2% (cut off point 7) or 12% (cutoff point 6). Among the individuals who did not exercise, 10.2% presented suspected CMD. Among those with a heavy workload, 23.7% presented scores indicating suspected CMD. Only variables relating to workload and the practice of physical activity were significantly correlated with the estimate of CMD after multivariate analysis. Regular physical exercise afforded a possible protective effect against suspected cases of CMD, while there was a higher prevalence of suspected cases among subjects with heavy workloads. The inclusion of the topic of mental health among the targets and priorities of civil aviation in Brazil is imperative. Addressing issues such as the regular practice of physical activity and workload can contribute to achieving a better balance between flight safety and productivity.
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Goodwin, L; Gazard, B; Aschan, L; MacCrimmon, S; Hotopf, M; Hatch, S L
2017-04-09
Inequalities in mental health are well documented using individual social statuses such as socioeconomic status (SES), ethnicity and migration status. However, few studies have taken an intersectional approach to investigate inequalities in mental health using latent class analysis (LCA). This study will examine the association between multiple indicator classes of social identity with common mental disorder (CMD). Data on CMD symptoms were assessed in a diverse inner London sample of 1052 participants in the second wave of the South East London Community Health study. LCA was used to define classes of social identity using multiple indicators of SES, ethnicity and migration status. Adjusted associations between CMD and both individual indicators and multiple indicators of social identity are presented. LCA identified six groups that were differentiated by varying levels of privilege and disadvantage based on multiple SES indicators. This intersectional approach highlighted nuanced differences in odds of CMD, with the economically inactive group with multiple levels of disadvantage most likely to have a CMD. Adding ethnicity and migration status further differentiated between groups. The migrant, economically inactive and White British, economically inactive classes both had increased odds of CMD. This is the first study to examine the intersections of SES, ethnicity and migration status with CMD using LCA. Results showed that both the migrant, economically inactive and the White British, economically inactive classes had a similarly high prevalence of CMD. Findings suggest that LCA is a useful methodology for investigating health inequalities by intersectional identities.
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NASA Astrophysics Data System (ADS)
Lee, Joon Hyeop; Oh, Sree; Jeong, Hyunjin; Yi, Sukyoung K.; Kyeong, Jaemann; Park, Byeong-Gon
2017-07-01
As a case study to understand the coevolution of Brightest Cluster Galaxies (BCGs) and their host clusters, we investigate the BCGs in dynamically young and old clusters Abell 1139 (A1139) and Abell 2589 (A2589). We analyze the pixel color–magnitude diagrams (pCMDs) using deep g- and r-band images, obtained from the Canada–France–Hawaii Telescope observations. After masking foreground/background objects and smoothing pixels in consideration of the observational seeing size, detailed pCMD features are compared between the two BCGs. (1) Although the overall shapes of the pCMDs are similar to those of typical early-type galaxies, the A2589-BCG tends to have redder mean pixel color and smaller pixel color deviation at given surface brightness than the A1139-BCG. (2) The mean pixel color distribution as a function of pixel surface brightness (pCMD backbone) indicates that the A2589-BCG formed a larger central body (∼2.0 kpc in radius) via major dry mergers at an early epoch than the A1139-BCG (a central body ∼1.3 kpc in radius), whereas they have grown commonly in subsequent minor mergers. (3) The spatial distributions of the pCMD outliers reveal that the A1139-BCG experienced considerable tidal events more recently than the A2589-BCG, whereas the A2589-BCG has an asymmetric compact core, possibly resulting from a major dry merger at an early epoch. (4) The A2589-BCG shows a very large faint-to-bright pixel number ratio, compared to early-type non-BCGs, whereas the ratio for the A1139-BCG is not distinctively large. These results are consistent with the idea that the BCG in the dynamically older cluster (A2589) formed earlier and is better relaxed.
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Nunes, Maria A; Pinheiro, Andréa P; Bessel, Marina; Brunoni, André R; Kemp, Andrew H; Benseñor, Isabela M; Chor, Dora; Barreto, Sandhi; Schmidt, Maria I
2016-01-01
To assess the prevalence of common mental disorders (CMD) and the association of CMD with sociodemographic characteristics in the Brazilian Longitudinal Study of Adult Health (ELSA-Brasil) cohort. We analyzed data from the cross-sectional baseline assessment of the ELSA-Brasil, a cohort study of 15,105 civil servants from six Brazilian cities. The Clinical Interview Schedule-Revised (CIS-R) was used to investigate the presence of CMD, with a score ≥ 12 indicating a current CMD (last week). Specific diagnostic algorithms for each disorder were based on the ICD-10 diagnostic criteria. Prevalence ratios (PR) of the association between CMD and sociodemographic characteristics were estimated by Poisson regression. CMD (CIS-R score ≥ 12) was found in 26.8% (95% confidence intervals [95%CI] 26.1-27.5). The highest burden occurred among women (PR 1.9; 95%CI 1.8-2.0), the youngest (PR 1.7; 95%CI 1.5-1.9), non-white individuals, and those without a university degree. The most frequent diagnostic category was anxiety disorders (16.2%), followed by depressive episodes (4.2%). The burden of CMD was high, particularly among the more socially vulnerable groups. These findings highlight the need to strengthen public policies aimed to address health inequities related to mental disorders.
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Professional musicians with craniomandibular dysfunctions treated with oral splints.
Steinmetz, Anke; Ridder, Paul H; Methfessel, Götz; Muche, Burkhard
2009-10-01
Craniomandibular dysfunction (CMD) symptoms occur frequently in violin/viola and wind players and can be associated with pain in the neck, shoulders and arm. In the current study, the effect of oral splint treatment of CMD on reducing pain and symptoms especially in these areas was investigated. Thirty (30) musicians undergoing CMD treatment with oral splints participated in this study. They completed a questionnaire that addressed CMD symptoms, localization of pain, and subjective changes in symptoms. Pain in the shoulder and/or upper extremity was the most frequent symptom reported by 83% of subjects, followed by neck pain (80%) and pain in the teeth/TMJ regions (63%). Treatment with oral splints contributed to a significant decrease in neck pain in 91%, teeth/TMJ pain in 83%, and shoulder and upper extremity pain in 76% of the musicians. Eighty percent (80%) of the patients reported improvement of their predominant symptoms. CMD can be a potential cause for pain in the neck, shoulders, and upper extremities of musicians. It is paramount that musicians with musculoskeletal problems be examined for CMD symptoms. Treatment with oral splints seems to be valuable. Further prospective, randomized controlled studies are necessary to confirm efficacy of oral splint treatment in CMD-associated pain and problems in the neck, shoulder, and the upper extremities in musicians.
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Houngue, Jerome Anani; Pita, Justin S; Cacaï, Gilles Habib Todjro; Zandjanakou-Tachin, Martine; Abidjo, Emmanuel A E; Ahanhanzo, Corneille
2018-04-25
Cassava is an important crop in Africa that is widely cultivated for its starchy tuberous root, which constitutes a major source of dietary carbohydrates. Cassava mosaic disease (CMD) is the most devastating disease affecting cassava in Africa and causes enormous losses in yield. In Benin, specifically, cultivars resistant to CMD are not commonly planted, and even when CMD is observed in fields, farmers do not implement control measures, presumably because they lack proper knowledge and training. Our study aimed to evaluate farmers' knowledge of CMD to determine whether there is consistency between farmers' criteria for selecting cassava cultivars and the currently CMD-recommended cassava varieties. We conducted structured interviews with 369 farmers in 20% of townships in each of three agro-ecological zones in Benin between November 2015 and February 2016. Farmers were selected randomly in each household, and their fields were assessed for CMD incidence and severity. All farmers surveyed, representing a broad demographic pool with regard to education level, age group, and years of experience in cassava production, successfully recognized CMD symptoms in photos, but most (98.60%) said they did not know the causes and vectors of the disease. Most farmers (93.51%) reported that they obtain planting material from neighboring fields or their own fields. In total, 52 unique cultivars were identified, of which 3 (5.76%) were preferred based on their yield and precocity and 3 (5.76%) were preferred based on taste or ability for transformation. The assessment of disease incidence and severity showed that the areas most affected by CMD were Comè Township (37.77% of fields affected) and agro-ecological zone VIII (26.33%). Farmers already know how to recognize the symptoms of CMD and could implement control measures against it if they are trained by researchers. Across all surveyed areas, we identified six preferred cultivars based on the four most commonly stated preference criteria (precocity, yield, gari, and taste. Our results suggest that farmers will be more likely to use CMD-resistant cultivars and clean plant material if the plants meet their existing preference criteria. We suggest that CMD-resistant cultivars will be embraced only if the recommended cultivars are strategically aligned with the characteristics desirable to the cassava farmers in each region.
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Variability in Benthic Exchange Rate, Depth, and Residence Time Beneath a Shallow Coastal Estuary
NASA Astrophysics Data System (ADS)
Russoniello, Christopher J.; Heiss, James W.; Michael, Holly A.
2018-03-01
Hydrodynamically driven benthic exchange of water between the water column and shallow seabed aquifer is a significant and dynamic component of coastal and estuarine fluid budgets. Associated exchange of solutes promotes ecologically important chemical reactions, so quantifying benthic exchange rates, depths, and residence times constrains coastal chemical cycling estimates. We present the first combined field, numerical, and analytical modeling investigation of wave-induced exchange. Temporal variability of exchange was calculated with data collected by instruments deployed in a shallow estuary for 11 days. Differential pressure sensors recorded pressure gradients across the seabed, and up- and down-looking ADCPs recorded currents and pressures to determine wave parameters, surface-water currents, and water depth. Wave-induced exchange was calculated (1) directly from differential pressure measurements, and indirectly with an analytical model based on wave parameters from (2) ADCP and (3) wind data. Wave-induced exchange from pressure measurements and ADCP-measured wave parameters matched well, but both exceeded wind-based values. Exchange induced by tidal pumping and current-bed form interaction—the other primary drivers in shallow coastal waters were calculated from tidal stage variation and ADCP-measured currents. Exchange from waves (mean = 20.0 cm/d; range = 1.75-92.3 cm/d) greatly exceeded exchange due to tides (mean = 3.7 cm/d) and current-bed form interaction (mean = 6.5 × 10-2 cm/d). Groundwater flow models showed aquifer properties affect wave-driven benthic exchange: residence time and depth increased and exchange rates decreased with increasing hydraulic diffusivity (ratio of aquifer permeability to compressibility). This new understanding of benthic exchange will help managers assess its control over chemical fluxes to marine systems.
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Far-ultraviolet observation of the globular cluster NGC 6397
NASA Astrophysics Data System (ADS)
Dieball, A.; Rasekh, A.; Knigge, C.; Shara, M.; Zurek, D.
2017-07-01
We present an observational far-ultraviolet (FUV) and near-ultraviolet (NUV) study of the core region of the globular cluster (GC) NGC 6397. The observations were obtained with the Space Telescope Imaging Spectrograph (STIS, FUV) and the Wide Field Camera 3 (NUV) on board the Hubble Space Telescope. Here, we focus on the UV-bright stellar populations such as blue stragglers (BSs), white dwarfs (WDs) and cataclysmic variables (CVs). We present the first FUV - NUV colour-magnitude diagram (CMD) for this cluster. To support our classification of the stellar populations, we compare our FUV - NUV CMD with optical data from the ACS Survey of Galactic Globular Clusters. The FUV - NUV CMD indicates 16 sources located in the WD area, and 10 BSs within the 25 × 25 arcsec2 of the STIS FUV data. 18 Chandra X-ray sources are located within the FUV field of view. 13 of those have an NUV counterpart, of which 9 sources also have an FUV counterpart. Out of those, five sources are previously suggested CVs, and indeed, all five are located in the WD/CV region in our FUV - NUV CMD. Another CV has only an FUV but no NUV counterpart. We also detect an NUV (but no FUV) counterpart to the millisecond pulsar (MSP) located in the core of this cluster. The NUV light curves of the CVs and MSP show flickering behaviour typical of CVs. We found that the BSs and CVs are the most centrally concentrated populations. This might be an effect of mass segregation or it might indicate the preferred birth place of BSs and CVs via dynamical interactions in the dense core region of GCs. Horizontal branch stars are the least centrally concentrated population and absent in the innermost area of the core.
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Shahnaz, G; Perera, G; Sakloetsakun, D; Rahmat, D; Bernkop-Schnürch, A
2010-05-21
This study was aimed at improving the mucoadhesive properties of carboxymethyl dextran by the covalent attachment of cysteine. Mediated by a carbodiimide, l-cysteine was covalently attached to the polymer. The resulting CMD-cysteine conjugate (CMD-(273) conjugate) displayed 273+/-20 micromol thiol groups per gram of polymer (mean+/-S.D.; n=3). Within 2h the viscosity of an aqueous mucus/CMD-(273) conjugate mixture pH 7.4 increased at 37 degrees C by more than 85% compared to a mucus/carboxymethyl dextran mixture indicating enlarged interactions between the mucus and the thiolated polymer. Due to the immobilization of cysteine, the swelling velocity of the polymer was significantly accelerated (p<0.05). In aqueous solutions the CMD-(273) conjugate was capable of forming inter- and/or intramolecular disulfide bonds. Because of this crosslinking process within the polymeric network, the cohesive properties of the conjugate were also improved. Tablets comprising the unmodified polymer disintegrated within 15 min, whereas tablets of the CMD-(273) conjugate remained stable for 160 min (means+/-S.D.; n=3). Results from LDH and MTT assays on Caco-2 cells revealed 4.96+/-0.98% cytotoxicity and 94.1+/-0.9% cell viability for the CMD-(273) conjugate, respectively. Controlled release of model compound from CMD-(273) conjugate tablets was observed over 6h. These findings suggest that CMD-(273) conjugate is a promising novel polymer for drug delivery systems providing improved mucoadhesive and cohesive properties, greater stability and biocompatibility. Copyright 2010 Elsevier B.V. All rights reserved.
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Sakomura, Yasunari; Nagashima, Hirotaka; Aoka, Yoshikazu; Uto, Kenta; Sakuta, Akiko; Aomi, Shigeyuki; Kurosawa, Hiromi; Nishikawa, Toshio; Kasanuki, Hiroshi
2002-09-24
Cystic medial degeneration (CMD) is a histological abnormality that is common in annuloaortic ectasia (AAE) and aortic dissection with Marfan syndrome. Apoptosis and loss of vascular smooth muscle cells (VSMCs) is one of the features of CMD, but little is known about its pathogenesis. Peroxisome proliferator-activated receptor-gamma (PPARgamma), a transcription factor of the nuclear receptor superfamily, has been reported to show antiproliferative effects on VSMCs as well as anti-inflammatory effects on macrophages. PPARgamma agonist has been recently reported to induce apoptosis of cultured VSMCs. We examined the histopathology of ascending aortas in AAE of Marfan patients (n=21) and control patients (n=6) at surgery. RT-PCR was performed to demonstrate expression of PPARgamma in CMD. Localization of PPARgamma was determined by double immunostaining using antibodies against PPARgamma and cell-specific markers (ie, SMCs, macrophages, and T lymphocytes). PPARgamma expression was upregulated in AAE samples but minimal in control samples by RT-PCR (P=0.07). Immunoreactivity against PPARgamma in numerous nuclei of VSMCs was observed in CMD lesions. Severity of CMD correlated with positive immunoreactivity of PPARgamma in medial VSMCs (P=0.03). No inflammatory cells (ie, macrophages or T lymphocytes) were detected in CMD lesions. PPARgamma expression is upregulated in SMCs of CMD without any inflammatory response. Activated PPARgamma in VSMCs might be involved in the pathogenesis of CMD in Marfan's aortas. Regulation of PPARgamma might lead to clinical implication in protection against progression of AAE.
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Gouttebarge, Vincent; Hopley, Philip; Kerkhoffs, Gino; Verhagen, Evert; Viljoen, Wayne; Wylleman, Paul; Lambert, Mike
2018-04-26
The primary aims were to determine the 12-month incidence (and comorbidity) of symptoms of common mental disorders (CMD) among male professional rugby players and to explore their association with potential stressors. A secondary aim was to explore the view of male professional rugby players about the consequences of symptoms of CMD and related medical support/needs. An observational prospective cohort study with three measurements over a 12-month period was conducted among male professional rugby players from several countries. Symptoms of CMD (distress, anxiety/depression, sleep disturbance, eating disorders and adverse alcohol use) and stressors (adverse life events, rugby career dissatisfaction) were assessed through validated questionnaires. A total of 595 players (mean age of 26 years; mean career duration of 6 years) were enrolled, of which 333 completed the follow-up period. The incidence of symptoms of CMD were: 11% for distress, 28% for anxiety/depression, 12% for sleep disturbance, 11% for eating disorders and 22% for adverse alcohol use (13% for two simultaneous symptoms of CMD). Professional rugby players reporting recent adverse life events or career dissatisfaction were more likely to report symptoms of CMD but statistically significant associations were not found. Around 95% of the participants stated that symptoms of CMD can negatively influence rugby performances, while 46% mentioned that specific support measures for players were not available in professional rugby. Supportive and preventive measures directed towards symptoms of CMD should be developed to improve not only awareness and psychological resilience of rugby players but also their rugby performance and quality-of-life.
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Kuehn, Carina; Dubiel, Evan A; Sabra, Georges; Vermette, Patrick
2012-02-01
Rat insulinoma cells (INS-1), an immortalized pancreatic beta cell line, were cultured on low-fouling carboxymethyl-dextran (CMD) layers bearing fibronectin, the tripeptide Arg-Gly-Asp (RGD) or CDPGYIGSR, a laminin nonapeptide. INS-1 cells were non-adherent on CMD and RGE but adhered to fibronectin- and peptide-coated CMD surfaces and to tissue culture polystyrene (TCPS). On CMD bearing fibronectin and the peptides, INS-1 cells showed higher glucose-stimulated insulin secretion compared to those on TCPS, bare CMD and RGE. INS-1 cells experienced a net cell growth, with the lowest found after 7 days on CMD and the highest on fibronectin. Similarly, cells on RGD and CDPGYIGSR showed lower net growth rates than those on fibronectin. Expression of E-cadherin and integrins αvβ3 and α5 were similar between the conditions, except for α5 expression on fibronectin, RGD and CDPGYIGSR. Larger numbers of Ki-67-positive cells were found on CDPGYIGSR, TCPS, fibronectin and RGD. Cells in all conditions expressed Pdx1. Copyright © 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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Braga, Ludmila Candida de; Carvalho, Lidia Raquel de; Binder, Maria Cecília Pereira
2010-06-01
Common mental disorders (CMD) present high prevalence among general populations and workers with important individual and social consequences. This cross-sectional and descriptive study explores the relationship between psychological job demands, job control degree and job support and prevalence of CMD among primary health care workers of Botucatu - SP. The data collection was carried out using an unidentified self-administered questionnaire, with emphasis on items relating to demand-control-support situation and occurrence of CMD (Self Reporting Questionnaire, SRQ-20). The data were stored using the software Excel / Office XP 2003, and the statistical analyses were performed in SAS system. It was evidenced that 42.6% of primary health care workers presented CMD. The observed association - high prevalence of CMD with high-strain job (Karasek model) and low prevalence of CMD with low-strain job - indicates that, in the studied city, primary health care work conditions are contributive factors to workers' illness. The survey reveals the need of interventions aiming at caring the workers and also gets better work conditions and increase social support at work.
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Mechanism of the Exchange Reaction in HRAS from Multiscale Modeling
Kapoor, Abhijeet; Travesset, Alex
2014-01-01
HRAS regulates cell growth promoting signaling processes by cycling between active (GTP-bound) and inactive (GDP-bound) states. Understanding the transition mechanism is central for the design of small molecules to inhibit the formation of RAS-driven tumors. Using a multiscale approach involving coarse-grained (CG) simulations, all-atom classical molecular dynamics (CMD; total of 3.02 µs), and steered molecular dynamics (SMD) in combination with Principal Component Analysis (PCA), we identified the structural features that determine the nucleotide (GDP) exchange reaction. We show that weakening the coupling between the SwitchI (residues 25–40) and SwitchII (residues 59–75) accelerates the opening of SwitchI; however, an open conformation of SwitchI is unstable in the absence of guanine nucleotide exchange factors (GEFs) and rises up towards the bound nucleotide to close the nucleotide pocket. Both I21 and Y32, play a crucial role in SwitchI transition. We show that an open SwitchI conformation is not necessary for GDP destabilization but is required for GDP/Mg escape from the HRAS. Further, we present the first simulation study showing displacement of GDP/Mg away from the nucleotide pocket. Both SwitchI and SwitchII, delays the escape of displaced GDP/Mg in the absence of GEF. Based on these results, a model for the mechanism of GEF in accelerating the exchange process is hypothesized. PMID:25272152
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Migration and common mental disorder: an improvement in mental health over time?
Butler, Margaret; Warfa, Nasir; Khatib, Yasmin; Bhui, Kamaldeep
2015-02-01
Global migration is reaching record high levels and UK migrant groups comprise an increasing proportion of the total population. The migratory process causes stress that can affect mental health. There is limited consistent empirical evidence of a longitudinal nature to explain the association between migration and mental health. This review aims to examine the evidence of a relationship between migration and common mental disorder (CMD) amongst migrants over time. A comprehensive search of medical and psychiatric databases for global quantitative empirical studies investigating incidence of CMD amongst adult migrants from 1975 to July 2012 was conducted. Declines in rates of CMD amongst migrants over time were reported by two thirds of the 18 studies reviewed, less than one third of which were statistically significant. On the contrary, three studies showed an increased rate of CMD, one statistically significant. Individual psychological resources, social support, the acculturation process, cultural variations and time since relocation are identified as statistically significant protective factors against the development of CMD amongst migrants. New enlightening points include the significant impact of varying patterns of psychological distress, of which negative is the most adverse for CMD. Migration is an extremely complex process. Further clarification is needed to gain deeper understanding of the relationship between migration and CMD to address contradictions in the literature and health inequalities amongst migrants.
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Blay, Sergio L; Fillenbaum, Gerda G; Peluso, Erica T
2015-10-29
While the personal characteristics of users of psychotherapy and/or psychotropic medications have been examined, direct user comparison of these treatment approaches appears to be rare. Our aim is to ascertain extent of receipt of these services, and identify basic distinguishing characteristics of users. Information on demographics, lifetime and past 12 month use of mental health services, and presence of common mental disorders (CMD), was gathered in 2002 using a multi-stage sampling procedure that yielded a population-representative, community-resident sample (N = 2000, age 18-65) for São Paulo, Brazil. Analysis used descriptive statistics and logistic regression. Overall, 9.3% reported receiving psychotherapy and/or psychotropic medication, 54.3% of whom did not meet CMD criteria. Of those meeting criteria for CMD (n = 455, 22.8%), 2.9% reported only psychotherapy, 10.1% reported only psychotropic medication, and 5.7% reported both. CMD was associated with use of psychotropic medication (psychotropic medication alone, Odds Ratio (OR) 3.58, 95% CI 2.33-5.52; together with psychotherapy, OR 4.17, 95% CI 2.34-7.44). CMD was not associated with use of psychotherapy. Users' distinguishing characteristics were: psychotherapy only--not married; psychotropics only--increasing age, female, not married; using both--only CMD status. Neither education nor income was associated with use. Nearly 10% of all community residents age 18-65, but less than a fifth of the 23% with CMD, received psychotherapy and/or psychotropic medication. Non-married status increased odds of all treatment types, but CMD presence increased only odds of psychotropic and combined psychotherapy/psychotropic use, with odds of psychotropic only use increasing with age, and for women. Use was equitable with respect to education and income.
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Social capital and common mental disorder: a systematic review.
Ehsan, Annahita M; De Silva, Mary J
2015-10-01
This study aims to systematically review all published quantitative studies examining the direct association between social capital and common mental disorders (CMD). Social capital has potential value for the promotion and prevention of CMD. The association between different types of social capital (individual cognitive and structural, and ecological cognitive and structural) and CMD must be explored to obtain conclusive evidence regarding the association, and to ascertain a direction of causality. 10 electronic databases were searched to find studies examining the association between social capital and CMD published before July 2014. The effect estimates and sample sizes for each type of social capital were separately analysed for cross-sectional and cohort studies. From 1857 studies retrieved, 39 were selected for inclusion: 31 cross-sectional and 8 cohort studies. 39 effect estimates were found for individual level cognitive, 31 for individual level structural, 9 for ecological level cognitive and 11 for ecological level structural social capital. This review provides evidence that individual cognitive social capital is protective against developing CMD. Ecological cognitive social capital is also associated with reduced risk of CMD, though the included studies were cross-sectional. For structural social capital there was overall no association at either the individual or ecological levels. Two cross-sectional studies found that in low-income settings, a mother's participation in civic activities is associated with an increased risk of CMD. There is now sufficient evidence to design and evaluate individual and ecological cognitive social capital interventions to promote mental well-being and prevent CMD. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.
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Senturk, Vesile; Hanlon, Charlotte; Medhin, Girmay; Dewey, Michael; Araya, Mesfin; Alem, Atalay; Prince, Martin; Stewart, Robert
2012-01-01
Background Little is known of the relationship between perinatal somatic and common mental disorder (CMD) symptoms and impaired functioning in women from settings where the burden of undernutrition and infectious disease morbidity is high. Methods A population-based sample of 1065 women from Butajira, Ethiopia, was recruited in pregnancy (86.4% of those eligible) and reassessed two months postnatal (954 with singleton, live infants). At both time-points, women were administered a modified version of the Patient Health Questionnaire-15 and the Self-Reporting Questionnaire (locally-validated) to assess somatic and CMD symptoms, respectively. Negative binomial regression was used to investigate associations of CMD and somatic symptoms with functional impairment (World Health Organisation Disability Assessment Scale, version-II), after adjusting for maternal anthropometric measures, physical ill-health and sociodemographic factors. Results In pregnancy, somatic and CMD symptoms were independently associated with worse maternal functional impairment after adjustment for confounders (WHODAS-II score multiplied by 1.09 (95%CI 1.06, 1.13) and 1.11 (95%CI 1.08, 1.14) respectively for each additional symptom). In the postnatal period, the size of association between somatic symptoms and functional impairment was diminished, but the association with CMD symptoms was virtually unchanged (multiplier value 1.04 (95%CI 1.00, 1.09) and 1.11 (95%CI 1.07, 1.16) respectively). Limitations Use of largely self-report measures. Conclusions Somatic and CMD symptoms were independently associated with functional impairment in both pregnancy and the postnatal period, with CMD symptoms showing a stronger and more consistent association. This emphasises the public health relevance of both CMD and somatic symptoms in the perinatal period. PMID:22196052
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Nelson, Michael D.; Sharif, Behzad; Shaw, Jaime L.; Cook-Wiens, Galen; Wei, Janet; Shufelt, Chrisandra; Mehta, Puja K.; Thomson, Louise EJ; Berman, Daniel S.; Thompson, Richard B.; Handberg, Eileen M.; Pepine, Carl J.; Li, Debiao; Bairey Merz, C. Noel
2016-01-01
Background Patients with coronary microvascular dysfunction (CMD) often have diastolic dysfunction, representing an important therapeutic target. Ranolazine—a late-sodium current inhibitor—improves diastolic function in animal models, and subjects with obstructive CAD. We hypothesized that ranolazine would beneficially alter diastolic function in CMD. Methods To test this hypothesis, we performed retrospective tissue tracking analysis to evaluate systolic/diastolic strain, using cardiac magnetic resonance imaging cine images: a) acquired in a recently completed, randomized, double-blind, placebo-controlled, crossover trial of short-term ranolazine in subjects with CMD, and b) from 43 healthy reference controls. Results Diastolic strain rate was impaired in CMD vs. controls (circumferential diastolic strain rate: 99.9 ± 2.5%/s vs. 120.1 ± 4.0%/s, p=0.0003; radial diastolic strain rate: −199.5 ± 5.5%/s vs. −243.1 ± 9.6%/s, p=0.0008, case vs. control). Moreover, peak systolic circumferential (CS) and radial (RS) strain were also impaired in cases vs. controls (CS: −18.8 ± 0.3% vs. −20.7 ± 0.3%; RS: 35.8 ± 0.7% vs. 41.4 ± 0.9%; respectively; both p < 0.0001), despite similar and preserved ejection fraction. In contrast to our hypothesis however, we observed no significant changes in left ventricular diastolic function in CMD cases after two weeks of ranolazine vs. placebo. Conclusions The case-control comparison both confirms and extends our prior observations of diastolic dysfunction in CMD. That CMD cases were also found to have sub-clinical systolic dysfunction is a novel finding, highlighting the utility of this retrospective approach. In contrast to previous studies in obstructive CAD, ranolazine did not improve diastolic function in CMD. PMID:28004395
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Poverty and common mental disorders in low and middle income countries: A systematic review✩
Lund, Crick; Breen, Alison; Flisher, Alan J; Kakuma, Ritsuko; Corrigall, Joanne; Joska, John A; Swartz, Leslie; Patel, Vikram
2016-01-01
In spite of high levels of poverty in low and middle income countries (LMIC), and the high burden posed by common mental disorders (CMD), it is only in the last two decades that research has emerged that empirically addresses the relationship between poverty and CMD in these countries. We conducted a systematic review of the epidemiological literature in LMIC, with the aim of examining this relationship. Of 115 studies that were reviewed, most reported positive associations between a range of poverty indicators and CMD. In community-based studies, 73% and 79% of studies reported positive associations between a variety of poverty measures and CMD, 19% and 15% reported null associations and 8% and 6% reported negative associations, using bivariate and multivariate analyses respectively. However, closer examination of specific poverty dimensions revealed a complex picture, in which there was substantial variation between these dimensions. While variables such as education, food insecurity, housing, social class, socio-economic status and financial stress exhibit a relatively consistent and strong association with CMD, others such as income, employment and particularly consumption are more equivocal. There are several measurement and population factors that may explain variation in the strength of the relationship between poverty and CMD. By presenting a systematic review of the literature, this paper attempts to shift the debate from questions about whether poverty is associated with CMD in LMIC, to questions about which particular dimensions of poverty carry the strongest (or weakest) association. The relatively consistent association between CMD and a variety of poverty dimensions in LMIC serves to strengthen the case for the inclusion of mental health on the agenda of development agencies and in international targets such as the millenium development goals. PMID:20621748
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Coutinho, Letícia Maria Silva; Matijasevich, Alícia; Scazufca, Márcia; Menezes, Paulo Rossi
2014-09-01
Social context can play a important role in the etiology and prevalence of mental disorders. The aim of the present study was to investigate risk factors for common mental disorders (CMD), considering different contextual levels: individual, household, and census tract. The study used a population-based sample of 2,366 respondents from the São Paulo Ageing & Health Study. Presence of CMD was identified by the SRQ-20. Sex, age, education, and occupation were individual characteristics associated with prevalence of CMD. Multilevel logistic regression models showed that part of the variance in prevalence of CMD was associated with the household level, showing associations between crowding, family income, and CMD, even after controlling for individual characteristics. These results suggest that characteristics of the environment where people live can influence their mental health status.
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Coherent mode decomposition using mixed Wigner functions of Hermite-Gaussian beams.
Tanaka, Takashi
2017-04-15
A new method of coherent mode decomposition (CMD) is proposed that is based on a Wigner-function representation of Hermite-Gaussian beams. In contrast to the well-known method using the cross spectral density (CSD), it directly determines the mode functions and their weights without solving the eigenvalue problem. This facilitates the CMD of partially coherent light whose Wigner functions (and thus CSDs) are not separable, in which case the conventional CMD requires solving an eigenvalue problem with a large matrix and thus is numerically formidable. An example is shown regarding the CMD of synchrotron radiation, one of the most important applications of the proposed method.
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Khan, Ahad Mahmud; Flora, Meerjady Sabrina
2017-01-01
Poor maternal mental health has a negative impact on child growth and development. The objective of the study was to find out the associated factors of maternal common mental disorders (CMD) in an urban slum area of Bangladesh. This cross-sectional study was carried out from September to November 2013 among conveniently selected 264 mothers having under-five children at Kamrangirchar area of Dhaka. A structured questionnaire based on Self-Reporting Questionnaire-20 (SRQ-20) was used for data collection where a cut-off of 7 was considered to ascertain CMD. Majority of the mothers were housewives (89.8%), educated up to primary level (40.9%) and lived in nuclear families (83.0%) with low socioeconomic status (64.4%) and moderate household food insecurity (57.5%). The prevalence of maternal CMD was 46.2%. In bivariate analysis, the associated factors of CMD were higher maternal age ( p = 0.043), lower educational qualification ( p = 0.015), low socioeconomic status ( p = 0.004), household food insecurity ( p < 0.001), maternal undernutrition ( p = 0.001), child wasting (p = 0.005) and child underweight (p < 0.001). Household food insecurity ( p < 0.001) and maternal undernutrition ( p = 0.004) were identified as associated factors of maternal CMD after controlling for socio-demographic variables. There were about 5 times and 12 times increased odds of having maternal CMD in moderately (adjusted OR = 4.8, 95% CI 2.0-11.7) and severely food insecure household (adjusted OR = 11.6, 95% CI 3.5-38.1), respectively, than food secure one. Underweight mothers had 2.5 times increased odds of experiencing CMD as compared with mothers who were not underweight (adjusted OR = 2.6, 95% CI 1.4-5.0). The prevalence of maternal CMD was relatively higher than other developing countries studied so far. Household food insecurity and maternal under-nutrition were the associated factors of maternal CMD. Therefore, interventions to improve household food security and maternal nutrition can improve maternal CMD and thus make useful contributions to child growth and development.
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ULTRA-DEEP GEMINI NEAR-INFRARED OBSERVATIONS OF THE BULGE GLOBULAR CLUSTER NGC 6624
DOE Office of Scientific and Technical Information (OSTI.GOV)
Saracino, S.; Dalessandro, E.; Ferraro, F. R.
2016-11-20
We used ultra-deep J and K {sub s} images secured with the near-infrared (NIR) GSAOI camera assisted by the multi-conjugate adaptive optics system GeMS at the GEMINI South Telescope in Chile, to obtain a ( K {sub s} , J - K {sub s} ) color–magnitude diagram (CMD) for the bulge globular cluster NGC 6624. We obtained the deepest and most accurate NIR CMD from the ground for this cluster, by reaching K {sub s} ∼ 21.5, approximately 8 mag below the horizontal branch level. The entire extension of the Main Sequence (MS) is nicely sampled and at K {submore » s} ∼ 20 we detected the so-called MS “knee” in a purely NIR CMD. By taking advantage of the exquisite quality of the data, we estimated the absolute age of NGC 6624 ( t {sub age} = 12.0 ± 0.5 Gyr), which turns out to be in good agreement with previous studies in the literature. We also analyzed the luminosity and mass functions of MS stars down to M ∼ 0.45 M{sub ⊙}, finding evidence of a significant increase of low-mass stars at increasing distances from the cluster center. This is a clear signature of mass segregation, confirming that NGC 6624 is in an advanced stage of dynamical evolution.« less
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Odaka, Yuji; Takahashi, Jun; Tsuburaya, Ryuji; Nishimiya, Kensuke; Hao, Kiyotaka; Matsumoto, Yasuharu; Ito, Kenta; Sakata, Yasuhiko; Miyata, Satoshi; Manita, Daisuke; Hirowatari, Yuji; Shimokawa, Hiroaki
2017-02-14
Although the importance of coronary microvascular dysfunction (CMD) has been emerging, reliable biomarkers for CMD remain to be developed. We examined the potential usefulness of plasma concentration of serotonin to diagnose CMD in patients with suspected angina and unobstructive coronary arteries. We enrolled 198 consecutive patients (M/F 116/82, 60.2 ± 13.3 years old) who underwent acetylcholine provocation test and measured plasma serotonin concentration. Coronary microvascular dysfunction was defined as myocardial lactate production without or prior to the occurrence of epicardial coronary spasm during acetylcholine provocation test. Although no statistical difference in plasma concentration of serotonin [median (inter-quartile range) nmol/L] was noted between the vasospastic angina (VSA) and non-VSA groups [6.8 (3.8, 10.9) vs. 5.1 (3.7, 8.4), P = 0.135], it was significantly higher in patients with CMD compared with those without it [7.7 (4.5, 14.2) vs. 5.6 (3.7, 9.3), P = 0.008]. Among the four groups classified according to the presence or absence of VSA and CMD, serotonin concentration was highest in the VSA with CMD group. Importantly, there was a positive correlation between plasma serotonin concentration and baseline thrombolysis in myocardial infarction frame count (P = 0.001), a marker of coronary vascular resistance. The classification and regression trees analysis showed that plasma serotonin concentration of 9.55 nmol/L was the first discriminator to stratify the risk for the presence of CMD. In multivariable analysis, serotonin concentration greater than the cut-off value had the largest odds ratio in the prediction of CMD [odds ratio (95% confidence interval) 2.63 (1.28-5.49), P = 0.009]. Plasma concentration of serotonin may be a novel biomarker for CMD in patients with angina and unobstructive coronary arteries. Published on behalf of the European Society of Cardiology. All rights reserved. © The Author 2016. For Permissions, please email: journals.permissions@oup.com.
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Unravelling the Genetic Diversity among Cassava Bemisia tabaci Whiteflies Using NextRAD Sequencing.
Wosula, Everlyne N; Chen, Wenbo; Fei, Zhangjun; Legg, James P
2017-11-01
Bemisia tabaci threatens production of cassava in Africa through vectoring viruses that cause cassava mosaic disease (CMD) and cassava brown streak disease (CBSD). B. tabaci sampled from cassava in eight countries in Africa were genotyped using NextRAD sequencing, and their phylogeny and population genetics were investigated using the resultant single nucleotide polymorphism (SNP) markers. SNP marker data and short sequences of mitochondrial DNA cytochrome oxidase I (mtCOI) obtained from the same insect were compared. Eight genetically distinct groups were identified based on mtCOI, whereas phylogenetic analysis using SNPs identified six major groups, which were further confirmed by PCA and multidimensional analyses. STRUCTURE analysis identified four ancestral B. tabaci populations that have contributed alleles to the six SNP-based groups. Significant gene flows were detected between several of the six SNP-based groups. Evidence of gene flow was strongest for SNP-based groups occurring in central Africa. Comparison of the mtCOI and SNP identities of sampled insects provided a strong indication that hybrid populations are emerging in parts of Africa recently affected by the severe CMD pandemic. This study reveals that mtCOI is not an effective marker at distinguishing cassava-colonizing B. tabaci haplogroups, and that more robust SNP-based multilocus markers should be developed. Significant gene flows between populations could lead to the emergence of haplogroups that might alter the dynamics of cassava virus spread and disease severity in Africa. Continuous monitoring of genetic compositions of whitefly populations should be an essential component in efforts to combat cassava viruses in Africa. © The Author(s) 2017. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution.
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The fast-folding HP35 double mutant has a substantially reduced primary folding free energy barrier
NASA Astrophysics Data System (ADS)
Lei, Hongxing; Deng, Xiaojian; Wang, Zhixiang; Duan, Yong
2008-10-01
The LYS24/29NLE double mutant of villin headpiece subdomain (HP35) is the fastest folding protein known so far with a folding time constant of 0.6μs. In this work, the folding mechanism of the mutant has been investigated by both conventional and replica exchange molecular dynamics (CMD and REMD) simulations with AMBER FF03 force field and a generalized-Born solvation model. Direct comparison to the ab initio folding of the wild type HP35 enabled a close examination on the mutational effect on the folding process. The mutant folded to the native state, as demonstrated by the 0.50Å Cα-root mean square deviation (RMSD) sampled in both CMD and REMD simulations and the high population of the folded conformation compared with the denatured conformations. Consistent with experiments, the significantly reduced primary folding free energy barrier makes the mutant closer to a downhill folder than the wild type HP35 that directly leads to the faster transition and higher melting temperature. However, unlike the proposed downhill folding which envisages a smooth shift between unfolded and folded states without transition barrier, we observed a well-defined folding transition that was consistent with experiments. Further examination of the secondary structures revealed that the two mutated residues have higher intrinsic helical preference that facilitated the formation of both helix III and the intermediate state which contains the folded segment helix II/III. Other factors contributing to the faster folding include the more favorable electrostatic interactions in the transition state with the removal of the charged NH3+ groups from LYS. In addition, both transition state ensemble and denatured state ensemble are shifted in the mutant.
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Role and Value of the Corporate Medical Director.
Pawlecki, J Brent; Burton, Wayne N; Christensen, Cherryl; Crighton, K Andrew; Heron, Richard; Hudson, T Warner; Hymel, Pamela A; Roomes, David
2018-05-01
: The role of the corporate medical director (CMD) has evolved over the last 300 years since Ramazzini first identified diseases of Italian workers in the early 1700s. Since then, there has been a gradual blurring of the boundaries between private and workplace health concerns. Today's CMD must have intimate knowledge of their corporation's industry and the businesses that they support, particularly the occupational and environmental programs that comply with all local, state, and/or national standards and regulations. Leading companies not only measure compliance with such standards but also may hold programs to their own internal corporate global standards even if these go beyond local government requirements. This document will explore in greater depth the strength and importance that the CMD brings to the business operations to support a healthy, engaged, and high performing workforce. Part 1 describes the role and value of the CMD, while Part 2 provides collective wisdom for the new CMD from current and past highly experienced CMDs.
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Lopes, Claudia S; Faerstein, Eduardo; Chor, Dóra; Werneck, Guilherme L
2008-03-01
In Brazil, violence is a major public health problem. However, up until now, the extent to which violence acts as a risk factor for mental disorders has not been investigated prospectively. We determined the risk of common mental disorders (CMD) associated with personal experience with physical violence (PV). A cohort of 3253 public employees in Rio de Janeiro completed questionnaires that measured CMD (GHQ-12), experience with PV and stressful life events (SLE). After adjusting for age, income and SLE, those who experienced PV in either 1999 or 2001 and those who experienced PV in both years had, respectively, 1.2-fold (95% CI; 1.0-1.4) and 2.1-fold (1.6-2.6) increased risks of CMD. Direct exposure to violence may act cumulatively on the risk of developing CMD. The absence of association for reporting CMD both in 1999 and 2001 suggests that other determinants may be more relevant for chronic mental disorders.
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Gaowa, Arong; Horibe, Tomohisa; Kohno, Masayuki; Tabata, Yasuhiko; Harada, Hiroshi; Hiraoka, Masahiro; Kawakami, Koji
2015-05-01
To improve the anti-tumor activity of EGFR2R-lytic hybrid peptide, we prepared peptide-modified dextran conjugates with the disulfide bonds between thiolated carboxymethyl dextran (CMD-Cys) and cysteine-conjugated peptide (EGFR2R-lytic-Cys). In vitro release studies showed that the peptide was released from the CMD-s-s-peptide conjugate in a concentration-dependent manner in the presence of glutathione (GSH, 2μM-2mM). The CMD-s-s-peptide conjugate exhibited a similar cytotoxic activity with free peptide alone against human pancreatic cancer BxPC-3 cells in vitro. Furthermore, it was shown that the CMD-s-s-peptide conjugates were highly accumulated in tumor tissue in a mouse xenograft model using BxPC-3 cells, and the anti-tumor activity of the conjugate was more effective than that of the free peptide. In addition, the plasma concentrations of peptide were moderately increased and the elimination half-life of the peptide was prolonged after intravenous injection of CMD-s-s-peptide conjugates. These results demonstrated that the conjugate based on thiolated CMD polymer would be potentially useful carriers for the sustained release of the hybrid peptide in vivo. Copyright © 2015 Elsevier B.V. All rights reserved.
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The Italian Code of Medical Deontology. Historical, ethical and legal issues.
Patuzzo, Sara; De Stefano, Francesco; Ciliberti, Rosagemma
2018-06-15
Medical deontology is increasingly important, owing to the interests and rights which the medical profession involves. This paper focuses on the relationships of the Italian Code of Medical Deontology (CMD) with both the ethical and legal dimensions, in order to clarify the role of medical ethics within the medical profession, society and the overall system of the sources of law. The authors analyze the CMD from an ethical perspective and through the new doctrinal guidelines and current trends in the Italian law courts. From an ethical point of view, moral philosophical analysis scarcely seems to address professional medical ethics. Nonetheless, the CMD needs to undergo careful ethical analysis. From a legal perspective, the Italian CMD contains provisions which do not have an official legal nature. However, they are directly binding for medical practitioners, and therefore could be understood as a supplement to the general rules of the legal system. At an ethical level, rigorous debate on the CMD is indispensable, in order to update its specific principles and to make it a real moral normative document. At a legislative level, there is a possible contradiction between a legal system that does not take into account the CMD, but which then attributes significant importance to the violation of its rules.
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DI VENERE, D.; GAUDIO, R. M.; LAFORGIA, A.; STEFANACHI, G.; TAFURI, S.; PETTINI, F.; SILVESTRE, F.; PETRUZZI, M.; CORSALINI, M.
2016-01-01
SUMMARY Purpose The aim of this retrospective case-control study was to identify, in a group of growing children and adolescents affected by malocclusion, specific dento-skeletal characteristics which could be correlated to the onset, in the above-mentioned subjects, of craniomandibular disorders (CMD). Materials and methods Among the patients treated at the Paedodontics and Orthodontics department of Bari Dental School, we recruited a group of patients with malocclusion and symptoms of temporomandibular disorders, as an experimental group. We considered as controls those patients who, match-paired to their skeletal class depending on the ANB angle, did not show any CMD sign or symptom. Results Of the 128 examined patients, 15 showed signs and/or symptoms of CMD (11.7%). When compared to 15 patients non-affected by CMD, we could not detect statistically significant differences in both skeletal and occlusal characteristics. It is still interesting to notice how in CMD patients, characteristics of skeletal hyperdivergence are often to be found. Conclusions The present study seems to confirm that in growing children and adolescents, the presence of signs and/or symptoms of CMD is not associable to a specific vertical skeletal growth pattern or to other specific occlusal characteristics. PMID:28042446
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Clark, C; Pike, C; McManus, S; Harris, J; Bebbington, P; Brugha, T; Jenkins, R; Meltzer, H; Weich, S; Stansfeld, S
2012-04-01
Evidence for an effect of work stressors on common mental disorders (CMD) has increased over the past decade. However, studies have not considered whether the effects of work stressors on CMD remain after taking co-occurring non-work stressors into account. Data were from the 2007 Adult Psychiatric Morbidity Survey, a national population survey of participants 6 years living in private households in England. This paper analyses data from employed working age participants (N=3383: 1804 males; 1579 females). ICD-10 diagnoses for depressive episode, generalized anxiety disorder, obsessive compulsive disorder, agoraphobia, social phobia, panic or mixed anxiety and depression in the past week were derived using a structured diagnostic interview. Questionnaires assessed self-reported work stressors and non-work stressors. The effects of work stressors on CMD were not explained by co-existing non-work stressors. We found independent effects of work and non-work stressors on CMD. Job stress, whether conceptualized as job strain or effort-reward imbalance, together with lower levels of social support at work, recent stressful life events, domestic violence, caring responsibilities, lower levels of non-work social support, debt and poor housing quality were all independently associated with CMD. Social support at home and debt did not influence the effect of work stressors on CMD. Non-work stressors do not appear to make people more susceptible to work stressors; both contribute to CMD. Tackling workplace stress is likely to benefit employee psychological health even if the employee's home life is stressful but interventions incorporating non-work stressors may also be effective.
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Effects of boron supplements on bones from rats fed calcium and magnesium deficient diets
DOE Office of Scientific and Technical Information (OSTI.GOV)
McCoy, H.; Irwin, A.; Kenney, M.A.
1991-03-15
Sixty female, weanling rats were fed, for 6 wks, diets providing: casein, 20; CHO, 40; fat, 40. Vitamins and minerals, except Ca and Mg, were fed according to AIN'76 recommendations. Gp A (control) was fed 100% AIN Ca, Mg and P with no boron (B) added. Gps CD and CD+B were fed 30% AIN Ca and 100% AIN Mg and P; Gps MD and MD+B were fed 20% AIN Mg and 100% AIN Ca and P; Gps CMD and CMD+B were fed 20% AIN Mg, 30% AIN Ca and 100% AIN P. The +B groups were supplemented with B atmore » 12 mcg/g diet. Femurs (F) and 2 vertebrae (V) were scraped clean, weighed, sealed in saline-wet gauze, and refrigerated overnight. Bones were equilibrated at {sup {approximately}}25C. F lengths and diameters at the breakpoint were measured before a 3-point flexure test. V were subjected to a compression test. Maximum force (kg) at breakpoint was recorded. Data for right and left F and for 2 V were pooled. Although DIET' (CD, MD, CMD) affected numerous characteristics of F and V, B supplementation of diets affected only % moisture in F, Ca concentration in dry F and in F ash for CD and CMD diets. Interactions between B and diet affected F Mg concentrations in bone and in ash. Group CMD+B had higher Mg/g F than CMD. B increased Mg/g ash for CMD, decreased it for CD and did not affect it for MD.« less
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Hifumi, Toru; Kawakita, Kenya; Yoda, Takeshi; Okazaki, Tomoya; Kuroda, Yasuhiro
2017-01-01
Out-of-hospital cardiac arrest (OHCA) is associated with poor prognosis. Cerebral microdialysis (CMD) is an efficient sampling technique to detect neurochemical changes in brain interstitial tissue. In this retrospective study, we hypothesised that there are different CMD levels between patients with favourable and unfavourable neurological outcomes. Data of patients with OHCA admitted to Kagawa University Hospital and administered therapeutic hypothermia (TH) were collected. Using a CMD probe, extracellular glucose, lactate and pyruvate levels were measured hourly along with intracranial perfusion pressure (ICP) and cerebral perfusion pressure (CPP) for the initial 72h during TH. The lactate/pyruvate (LP) ratio was calculated. Patients were divided into favourable [Glasgow-Pittsburgh cerebral performance category 1-2 at 30days after cardiac arrest] or unfavourable neurological outcome groups. CMD biochemical markers and blood lactate and glucose levels were compared between two groups. Ten patients were included. ICP was significantly higher in the unfavourable than in the favourable neurological outcome group; there were no significant differences with respect to CPP. The CMD LP ratio in the unfavourable outcome group progressively increased; significant differences were observed on days 2, 3 and 4 (p<0.01). Significant differences in blood lactate levels were observed between the groups only on day 3.5. CMD and blood glucose levels were higher in the unfavourable than in the favourable outcome group during TH. The association of CMD levels with long-term outcomes would be better defined in a large randomised prospective study. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.
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C2 Core and UCore Message Design Capstone: Interoperable Message Structure
2009-09-01
there are sufficient resources to carry out a mission. The Team used the Theatre Battle Management Command System ( TBMCS ) to generate sample CMD...System ( TBMCS ) was used to generate CMD messages as inputs for both use cases. These were programmatically transformed into the three-layer message...used for the experiment was generated from the TBMCS in the form of a CMD XML document. The Capstone experiment included transforming that document to
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Moradi, Ali; Pramanik, Sumit; Ataollahi, Forough; Abdul Khalil, Alizan; Kamarul, Tunku; Pingguan-Murphy, Belinda
2014-01-01
Native cartilage matrix derived (CMD) scaffolds from various animal and human sources have drawn attention in cartilage tissue engineering due to the demonstrable presence of bioactive components. Different chemical and physical treatments have been employed to enhance the micro-architecture of CMD scaffolds. In this study we have assessed the typical effects of physical cross-linking methods, namely ultraviolet (UV) light, dehydrothermal (DHT) treatment, and combinations of them on bovine articular CMD porous scaffolds with three different matrix concentrations (5%, 15% and 30%) to assess the relative strengths of each treatment. Our findings suggest that UV and UV–DHT treatments on 15% CMD scaffolds can yield architecturally optimal scaffolds for cartilage tissue engineering. PMID:27877731
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Kiliç, Ö; Aoki, H; Goedhart, E; Hägglund, M; Kerkhoffs, G M M J; Kuijer, P P F M; Waldén, M; Gouttebarge, V
2018-03-01
Psychological factors have shown to be predictors of injury in professional football. However, it seems that this is a two-way relationship, as severe musculoskeletal time-loss injuries have shown to be associated with the onset of symptoms of common mental disorders (CMD). There is no longitudinal study performed exploring this interaction between symptoms of CMD and injuries. The purpose of this study was to explore the interaction between severe musculoskeletal time-loss injuries and symptoms of CMD in professional football players over a 12-month period. Players were recruited by their national players' unions in five European countries. Symptoms of CMD included in the study were related to distress, anxiety/depression, sleep disturbance and adverse alcohol use. A total of 384 professional football players were enrolled in the study, of whom 262 (68%) completed the 12-month follow-up period. The mean age of the participants at baseline was 27 ± 5 years, and they had played professional football for 8 ± 5 years on average. Symptoms of CMD at baseline were not associated with the onset of severe musculoskeletal time-loss injuries during the follow-up period with relative risks (and 95% CI) ranging from 0.6 (0.3-1.0) to 1.0 (0.5-2.2). In contrast, severe musculoskeletal time-loss injuries reported at baseline were associated with the onset of symptoms of CMD during the follow-up period with relative risks ranging from 1.8 (0.8-3.7) to 6.9 (4.0-11.9). No relationship was found between symptoms of CMD and the onset of severe musculoskeletal time-loss injuries. However, professional football players who suffered from severe musculoskeletal time-loss injuries are likely to develop subsequent symptoms of CMD. This study emphasizes the need for an interdisciplinary medical approach, which not only focuses on the physical but also on the mental health of professional football players. An early identification of players at risk of symptoms of CMD, such as those suffering from severe musculoskeletal injuries, creates the opportunity for an interdisciplinary clinical medical team to treat the players timely and adequately. Prospective cohort study, Level II.
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Common mental and musculoskeletal disorders as predictors of disability retirement among Finns.
Kaila-Kangas, Leena; Haukka, Eija; Miranda, Helena; Kivekäs, Teija; Ahola, Kirsi; Luukkonen, Ritva; Shiri, Rahman; Kääriä, Sanna; Heliövaara, Markku; Leino-Arjas, Päivi
2014-08-01
The contribution of common mental disorders (CMD) co-occurring with chronic musculoskeletal disorders (MSD) to disability retirement is not known. A nationally representative sample (the Health 2000 survey) comprised 3943 occupationally active Finns aged 30-63. MSD and other chronic disorders were assessed by a physician in a standardized clinical examination, and CMD using the Composite International Diagnostic Interview. Disability pension data for 2000-2011 was retrieved from national pension records. Cox regression was used with censoring for death and pension other than that for disability. Covariate information was based on an interview. The baseline prevalence of CMD was 9.4% and of MSD 31.1%. CMD co-occurred with MSD in 3.3% of participants. The risks inflicted by CMD and MSD were additive. Thirty-eight per cent of the co-morbid subjects, 18% of those with CMD and 19% of those with MSD retired prematurely during the average follow-up of 8.6 years. Compared with those with neither type of disorder, the hazard ratio (HR) for disability pension was 2.4 (95% CI 1.7-2.7) for CMD only, 2.2 (1.8-2.7) for MSD only, and 4.1 (2.9-5.7) for the occurrence of both, allowing for age, gender, other chronic disorders, working conditions, and socio-economic and lifestyle factors. No synergistic or antagonistic interactive effects were observed. The determinants were measured only once and we had no information on incident disorders during the follow-up. It is important to identify subjects with both mental and musculoskeletal complaints in order to efficiently support their work ability. Copyright © 2014 Elsevier B.V. All rights reserved.
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Clark, C.; Pike, C.; McManus, S.; Harris, J.; Bebbington, P.; Brugha, T.; Jenkins, R.; Meltzer, H.; Weich, S.; Stansfeld, S.
2012-01-01
Background Evidence for an effect of work stressors on common mental disorders (CMD) has increased over the past decade. However, studies have not considered whether the effects of work stressors on CMD remain after taking co-occurring non-work stressors into account. Method Data were from the 2007 Adult Psychiatric Morbidity Survey, a national population survey of participants ⩾16 years living in private households in England. This paper analyses data from employed working age participants (N=3383: 1804 males; 1579 females). ICD-10 diagnoses for depressive episode, generalized anxiety disorder, obsessive compulsive disorder, agoraphobia, social phobia, panic or mixed anxiety and depression in the past week were derived using a structured diagnostic interview. Questionnaires assessed self-reported work stressors and non-work stressors. Results The effects of work stressors on CMD were not explained by co-existing non-work stressors. We found independent effects of work and non-work stressors on CMD. Job stress, whether conceptualized as job strain or effort–reward imbalance, together with lower levels of social support at work, recent stressful life events, domestic violence, caring responsibilities, lower levels of non-work social support, debt and poor housing quality were all independently associated with CMD. Social support at home and debt did not influence the effect of work stressors on CMD. Conclusions Non-work stressors do not appear to make people more susceptible to work stressors; both contribute to CMD. Tackling workplace stress is likely to benefit employee psychological health even if the employee's home life is stressful but interventions incorporating non-work stressors may also be effective. PMID:21896237
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Pastore, Adriana; Pierri, Grazia; Fabio, Giada; Ferramosca, Silvia; Gigante, Angelo; Superbo, Maria; Pellicciari, Roberta; Margari, Francesco
2018-01-01
Typically, the diagnosis of conversion motor disorder (CMD) is achieved by the exclusion of a wide range of organic illnesses rather than by applying positive criteria. New diagnostic criteria are highly needed in this scenario. The main aim of this study was to explore the use of behavioral features as an inclusion criterion for CMD, taking into account the relationship of the patients with physicians, and comparing the results with those from patients affected by organic dystonia (OD). Patients from the outpatient Movement Disorder Service were assigned to either the CMD or the OD group based on Fahn and Williams criteria. Differences in sociodemographics, disease history, psychopathology, and degree of satisfaction about care received were assessed. Patient-neurologist agreement about the etiological nature of the disorder was also assessed using the k -statistic. A logistic regression analysis estimated the discordance status as a predictor to case/control status. In this study, 31 CMD and 31 OD patients were included. CMD patients showed a longer illness life span, involvement of more body regions, higher comorbidity with anxiety, depression, and borderline personality disorder, as well as higher negative opinions about physicians' delivering of proper care. Contrary to our expectations, CMD disagreement with neurologists about the etiological nature of the disorder was not statistically significant. Additional analysis showed that having at least one personality disorder was statistically associated with the discordance status. This study suggests that CMD patients show higher conflicting behavior toward physicians. Contrary to our expectations, they show awareness of their psychological needs, suggesting a possible lack of recognition of psychological distress in the neurological setting.
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Pastore, Adriana; Pierri, Grazia; Fabio, Giada; Ferramosca, Silvia; Gigante, Angelo; Superbo, Maria; Pellicciari, Roberta; Margari, Francesco
2018-01-01
Purpose Typically, the diagnosis of conversion motor disorder (CMD) is achieved by the exclusion of a wide range of organic illnesses rather than by applying positive criteria. New diagnostic criteria are highly needed in this scenario. The main aim of this study was to explore the use of behavioral features as an inclusion criterion for CMD, taking into account the relationship of the patients with physicians, and comparing the results with those from patients affected by organic dystonia (OD). Patients and methods Patients from the outpatient Movement Disorder Service were assigned to either the CMD or the OD group based on Fahn and Williams criteria. Differences in sociodemographics, disease history, psychopathology, and degree of satisfaction about care received were assessed. Patient–neurologist agreement about the etiological nature of the disorder was also assessed using the k-statistic. A logistic regression analysis estimated the discordance status as a predictor to case/control status. Results In this study, 31 CMD and 31 OD patients were included. CMD patients showed a longer illness life span, involvement of more body regions, higher comorbidity with anxiety, depression, and borderline personality disorder, as well as higher negative opinions about physicians’ delivering of proper care. Contrary to our expectations, CMD disagreement with neurologists about the etiological nature of the disorder was not statistically significant. Additional analysis showed that having at least one personality disorder was statistically associated with the discordance status. Conclusion This study suggests that CMD patients show higher conflicting behavior toward physicians. Contrary to our expectations, they show awareness of their psychological needs, suggesting a possible lack of recognition of psychological distress in the neurological setting. PMID:29849460
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Tuithof, Marlous; Ten Have, Margreet; Beekman, Aartjan; van Dorsselaer, Saskia; Kleinjan, Marloes; Schaufeli, Wilmar; de Graaf, Ron
2017-09-01
Previous research established that emotional exhaustion - the often assumed core dimension of burnout - diminishes job-related functioning, but knowledge of its association with functioning and health care utilization is largely lacking. Moreover, as exhaustion frequently co-occurs with mood and anxiety disorders (i.e. common mental disorders (CMD)), the question should be addressed whether these associations hold after adjustment for CMD, and whether CMD intensifies the burden of exhaustion. Cross-sectional data was used from 2902 workers included in the third wave of the Netherlands Mental Health Survey and Incidence Study-2, a nationally representative face-to-face survey. Exhaustion was assessed with the exhaustion scale of the Maslach Burnout Inventory; work loss (including presenteeism and absenteeism) with the WHO Disability Assessment Schedule; and general functioning with the 36-item Short Form. Health care use is defined as ≥1 general or mental health care contact for mental health problems. Confounders included sociodemographics, job characteristics, CMD, and physical health. The Composite International Diagnostic Interview assessed CMD. Mild and severe exhaustion occurred in 14.9% and 2.3% of the workers, respectively, and was significantly associated with work loss, impaired emotional, physical and social functioning, and health care use, even after adjustment for confounders. Co-occurrence of CMD strengthened the association between exhaustion and work loss as well as impaired emotional and social functioning. Exhaustion is uniquely associated with work loss, impaired functioning and health care use. Moreover, co-occurring CMD intensified impairments in functioning. This stresses the need for clinical attention to the exhaustion dimension of burnout. Copyright © 2017 Elsevier Inc. All rights reserved.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Dolphin, Andrew E., E-mail: adolphin@raytheon.com
The combination of spectroscopic stellar metallicities and resolved star color–magnitude diagrams (CMDs) has the potential to constrain the entire star formation history (SFH) of a galaxy better than fitting CMDs alone (as is most common in SFH studies using resolved stellar populations). In this paper, two approaches to incorporating external metallicity information into CMD-fitting techniques are presented. Overall, the joint fitting of metallicity and CMD information can increase the precision of measured age–metallicity relationships (AMRs) and star formation rates by 10% over CMD fitting alone. However, systematics in stellar isochrones and mismatches between spectroscopic and photometric determinations of metallicity canmore » reduce the accuracy of the recovered SFHs. I present a simple mitigation of these systematics that can reduce their amplitude to the level obtained from CMD fitting alone, while ensuring that the AMR is consistent with spectroscopic metallicities. As is the case in CMD-fitting analysis, improved stellar models and calibrations between spectroscopic and photometric metallicities are currently the primary impediment to gains in SFH precision from jointly fitting stellar metallicities and CMDs.« less
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Burden and Distress in Caregivers of Patients With Panic Disorder and Agoraphobia.
Borgo, Evandro Luis Pampani; Ramos-Cerqueira, Ana Teresa de Abreu; Torres, Albina Rodrigues
2017-01-01
We estimated the prevalence, severity, and correlates of burden and distress in caregivers of patients with panic disorder and agoraphobia. The instruments used in this cross-sectional study with 40 caregivers and 40 outpatients were Carer Burden Interview (CBI), Family Burden Interview Schedule (FBIS-BR), Self-Reporting Questionnaire (SRQ), Panic and Agoraphobia Scale (PAS), and Mini-international Neuropsychiatric Interview. Bivariate analyses were followed by regression analyses. The patients' mean PAS score was 29.6, and the mean scores in the caregivers' burden scales were 27 (CBI) and 1.64 (FBIS-BR). Distress (or common mental disorder [CMD]) occurred in 37.5% and was associated with higher burden. In the multivariate analysis, the SRQ score was predicted by female sex and worse self-evaluation of health, the CBI score by CMD and public service, the FBIS-BR score by CMD and not living with the patient, the FBIS-objective score by CMD and being employed, the FBIS-subjective score by CMD, and the level of worry by the severity of patients' avoidance and panic attacks.
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Fernandes, Andrea C; Hayes, Richard D; Patel, Vikram
2013-04-01
There is a paucity of known correlates of common mental disorders (CMDs) among the youth age group in India. This analysis aims to determine risk factors associated with a probable diagnosis of CMD in a youth sample in India. This is a secondary analysis of data collected via a door-to-door (community) survey of 3,662 youth (aged 16-24 years) in selected urban and rural areas in Goa. The urban and rural areas were selected based on their engagement with a Goan-based mental health charity organisation, Sangath. Point prevalence of CMD was estimated using the general health questionnaire-12 (GHQ-12). Multivariate logistic regression analyses determined factors associated with CMD and associations were stratified by gender. In total, 3,649 (1,796 urban; 1,853 rural) youth were assessed for probable diagnosis of CMD. There was an almost equal ratio of males (49 %) to females (51 %) in the sample. During the time of the survey, 91 % of the sample was residing with parents, with 83 % being between the ages of 22 and 24 years living with parents. A small proportion of the sample never attended school (1.1 %) with the rest either educated, employed or unemployed. The point prevalence of probable CMD in the sample was 7.87 %; 95 % CI 7.01-8.80 %. Those living in urban areas had a higher prevalence of CMD (9.12 %; 95 % CI 7.90-10.52 %) compared to those living in rural areas (6.60 %; 95 % CI 5.50-7.82 %). After adjusting for a range of potential confounders, independent risk factors for CMD were being older, i.e., between 22- and 24-years old, (OR 1.60; 95 % CI 1.10-2.24; p = 0.015), residing in urban areas (OR 1.51; 95 % CI 1.12-2.04; p = 0.007), physical abuse (beaten in the last 3 months) by parents, teachers or others (OR 3.10; 95 % CI 2.11-4.51; p < 0.001), sexual harassment (OR 2.01; 95 % CI 1.30-3.20; p = 0.003) and sexual abuse (OR 2.54; 95 % CI 1.94-3.33; p < 0.001). Being able to talk about personal problems (OR 0.52; 95 % CI 0.34-0.80; p = 0.003) was a protective factor. After stratifying by gender, sexual harassment, physical and sexual abuse were associated with a likely CMD diagnosis in females and males. Sexual and recent physical abuses were independent risk factors for CMD in both genders. In addition, being older and being able to discuss problems were associated with CMD diagnosis in females but not in males.
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NASA Technical Reports Server (NTRS)
Hu, Shaowen; Cucinotta, Francis A.
2009-01-01
The Ku70/80 heterodimer is the first repair protein in the initial binding of double-strand break (DSB) ends following DNA damage, and is a component of nonhomologous end joining repair, the primary pathway for DSB repair in mammalian cells. In this study we constructed a full-length human Ku70 structure based on its crystal structure, and performed 20 ns conventional molecular dynamic (CMD) simulations on this protein and several other complexes with short DNA duplexes of different sequences. The trajectories of these simulations indicated that, without the topological support of Ku80, the residues in the bridge and C-terminal arm of Ku70 are more flexible than other experimentally identified domains. We studied the two missing loops in the crystal structure and predicted that they are also very flexible. Simulations revealed that they make an important contribution to the Ku70 interaction with DNA. Dislocation of the previously studied SAP domain was observed in several systems, implying its role in DNA binding. Targeted molecular dynamic (TMD) simulation was also performed for one system with a far-away 14bp DNA duplex. The TMD trajectory and energetic analysis disclosed detailed interactions of the DNA-binding residues during the DNA dislocation, and revealed a possible conformational transition for a DSB end when encountering Ku70 in solution. Compared to experimentally based analysis, this study identified more detailed interactions between DNA and Ku70. Free energy analysis indicated Ku70 alone is able to bind DNA with relatively high affinity, with consistent contributions from various domains of Ku70 in different systems. The functional implications of these domains in the processes of Ku heterodimerization and DNA damage recognition and repair can be characterized in detail based upon this analysis.
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NASA Astrophysics Data System (ADS)
Young, Mitchell. E.; Short, C. Ian
2017-02-01
We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.
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Peñalvo, José L; Cudhea, Frederick; Micha, Renata; Rehm, Colin D; Afshin, Ashkan; Whitsel, Laurie; Wilde, Parke; Gaziano, Tom; Pearson-Stuttard, Jonathan; O'Flaherty, Martin; Capewell, Simon; Mozaffarian, Dariush
2017-11-27
Fiscal interventions are promising strategies to improve diets, reduce cardiovascular disease and diabetes (cardiometabolic diseases; CMD), and address health disparities. The aim of this study is to estimate the impact of specific dietary taxes and subsidies on CMD deaths and disparities in the US. Using nationally representative data, we used a comparative risk assessment to model the potential effects on total CMD deaths and disparities of price subsidies (10%, 30%) on fruits, vegetables, whole grains, and nuts/seeds and taxes (10%, 30%) on processed meat, unprocessed red meats, and sugar-sweetened beverages. We modeled two gradients of price-responsiveness by education, an indicator of socioeconomic status (SES), based on global price elasticities (18% greater price-responsiveness in low vs. high SES) and recent national experiences with taxes on sugar-sweetened beverages (65% greater price-responsiveness in low vs. high SES). Each price intervention would reduce CMD deaths. Overall, the largest proportional reductions were seen in stroke, followed by diabetes and coronary heart disease. Jointly altering prices of all seven dietary factors (10% each, with 18% greater price-responsiveness by SES) would prevent 23,174 (95% UI 22,024-24,595) CMD deaths/year, corresponding to 3.1% (95% UI 2.9-3.4) of CMD deaths among Americans with a lower than high school education, 3.6% (95% UI 3.3-3.8) among high school graduates/some college, and 2.9% (95% UI 2.7-3.5) among college graduates. Applying a 30% price change and larger price-responsiveness (65%) in low SES, the corresponding reductions were 10.9% (95% UI 9.2-10.8), 9.8% (95% UI 9.1-10.4), and 6.7% (95% UI 6.2-7.6). The latter scenario would reduce disparities in CMD between Americans with lower than high school versus a college education by 3.5 (95% UI 2.3-4.5) percentage points. Modest taxes and subsidies for key dietary factors could meaningfully reduce CMD and improve US disparities.
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Cornish, Rosie P; John, Ann; Boyd, Andy; Tilling, Kate; Macleod, John
2016-12-01
To compare the prevalence of common mental disorders (CMDs) derived from data held in primary care records with that measured using the revised Clinical Interview Schedule (CIS-R) in order to assess the potential robustness of findings based only on routinely collected data. Comparison study using linkage between the Avon Longitudinal Study of Parents and Children (ALSPAC) and electronic primary care records. We studied 1562 adolescents who had completed the CIS-R in ALSPAC at age 17-18 years and had linkage established to their primary care records. Outcome measures from ALSPAC were whether or not an individual met International Classification of Diseases-10 criteria for a diagnosis of (1) a CMD or, specifically, (2) depression. Lists of Read codes corresponding to diagnoses, symptoms and treatments were used to create 12 definitions of CMD and depression alone using the primary care data. We calculated sensitivities and specificities of these, using CIS-R definitions as the reference standard. Sensitivities ranged from 5.2% to 24.3% for depression and from 3.8% to 19.2% for CMD. The specificities of all definitions were above 98% for depression and above 96% for CMD.For both outcomes, the definition that included current diagnosis, treatment or symptoms identified the highest proportion of CIS-R cases. Most individuals meeting case definitions for CMD based on primary care data also met CIS-R case definitions. Conversely many individuals identified as cases using the CIS-R had no evidence of CMD in their clinical records. This suggests that clinical databases are likely to yield underestimates of the burden of CMD in the population. However, clinical records appear to yield valid diagnoses which may be useful for studying risk factors and consequences of CMD. The greatest epidemiological value may be obtained when information is available from survey and clinical records. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.
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Hong, Hue-Hua L.; Hoenerhoff, Mark J.; Ton, Thai-Vu; Herbert, Ronald A.; Kissling, Grace E.; Hooth, Michelle J.; Behl, Mamta; Witt, Kristine L.; Smith-Roe, Stephanie L.; Sills, Robert C.; Pandiri, Arun R.
2015-01-01
Rodent lung tumors are morphologically similar to a subtype of human lung adenocarcinomas. The objective of this study was to evaluate Kras, Egfr and Tp53 mutations, which are relevant to human lung cancer, in cobalt metal dust (CMD) induced alveolar/bronchiolar tumors of B6C3F1/N mice and F344/NTac rats. Kras mutations were detected in 67% (mice) and 31% (rats) of CMD-induced lung tumors, and were predominantly exon 1 codon 12 G to T transversions (80% in mice and 57% in rats). Egfr mutations were detected in 17% (both mice and rats) of CMD-induced lung tumors, and were predominantly in exon 20 with 50% G to A transitions (mice and rats). Tp53 mutations were detected in 19% (mice) and 23% (rats) of CMD-induced lung tumors and were predominantly in exon 5 (mice, 69% transversions) and exon 6 (rats, all transitions). No mutations were observed for these genes in spontaneous lung tumors or normal lungs from untreated controls. Ames assays indicated that CMD is mutagenic in the absence but not in the presence of S9 mix. Thus, the mutation data (G to T transversions) and Ames assay results suggest that oxidative damage to DNA may be a contributing factor in CMD-induced pulmonary carcinogenesis in rodents. PMID:26059825
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Physical activity and common mental disorder: results from the Caerphilly study.
Wiles, Nicola J; Haase, Anne M; Gallacher, John; Lawlor, Debbie A; Lewis, Glyn
2007-04-15
The authors examined associations between leisure-time and occupational physical activity and common mental disorder (CMD), defined as anxiety and depression, using data from a cohort of middle-aged men in Caerphilly, South Wales, United Kingdom, who were followed for 5 years (1989-1993) and 10 years (1993-1997). CMD was measured using the General Health Questionnaire. Total leisure-time activity and percentage of time spent in heavy-intensity activity were estimated from self-reports (Minnesota Leisure Time Physical Activity Questionnaire). Men were classified into four classes of occupational activity. Among 1,158 men with complete data, those who participated in any heavy-intensity leisure-time activity had reduced odds of CMD 5 years later (below median vs. none: adjusted odds ratio (OR(adj)) = 0.61, 95% confidence interval (CI): 0.40, 0.93); median or above vs. none: OR(adj) = 0.54, 95% CI: 0.35, 0.83). Analyses using multiple imputation to deal with missing data found weaker evidence for an association (OR(adj) = 0.79 (95% CI: 0.54, 1.15) and OR(adj) = 0.73 (95% CI: 0.49, 1.09), respectively). There was little evidence that men in the most physically demanding jobs had reduced odds of CMD after 5 years, and there was no association between physical activity and CMD 10 years later. Among these men, heavy-intensity leisure-time physical activity was associated with a small reduction in CMD over 5 years.
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Relationship between craniomandibular disorders and poor posture.
Nicolakis, P; Nicolakis, M; Piehslinger, E; Ebenbichler, G; Vachuda, M; Kirtley, C; Fialka-Moser, V
2000-04-01
The purpose of this research was to show that a relationship between craniomandibular disorders (CMD) and postural abnormalities has been repeatedly postulated, but still remains unproven. This study was intended to test this hypothesis. Twenty-five CMD patients (mean age 28.2 years) were compared with 25 gender and age matched controls (mean age 28.3 years) in a controlled, investigator-blinded trial. Twelve postural and ten muscle function parameters were examined. Measurements were separated into three subgroups, consisting of those variables associated with the cervical region, the trunk in the frontal plane, and the trunk in the sagittal plane. Within these subgroups, there was significantly more dysfunction in the patients, compared to control subjects (Mann-Whitney U test p < 0.001, p < 0.05, p < 0.01). Postural and muscle function abnormalities appeared to be more common in the CMD group. Since there is evidence of the mutual influence of posture and the craniomandibular system, control of body posture in CMD patients is recommended, especially if they do not respond to splint therapy. Whether poor posture is the reason or the result of CMD cannot be distinguished by the data presented here.
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Absence of microRNA-21 does not reduce muscular dystrophy in mouse models of LAMA2-CMD.
Moreira Soares Oliveira, Bernardo; Durbeej, Madeleine; Holmberg, Johan
2017-01-01
MicroRNAs (miRNAs) are short non-coding RNAs that modulate gene expression post-transcriptionally. Current evidence suggests that miR-21 plays a significant role in the progression of fibrosis in muscle diseases. Laminin-deficient congenital muscular dystrophy (LAMA2-CMD) is a severe form of congenital muscular dystrophy caused by mutations in the gene encoding laminin α2 chain. Mouse models dy3K/dy3K and dy2J/dy2J, respectively, adequately mirror severe and milder forms of LAMA2-CMD. Both human and mouse LAMA2-CMD muscles are characterized by extensive fibrosis and considering that fibrosis is the final step that destroys muscle during the disease course, anti-fibrotic therapies may be effective strategies for prevention of LAMA2-CMD. We have previously demonstrated a significant up-regulation of the pro-fibrotic miR-21 in dy3K/dy3K and dy2J/dy2J skeletal muscle. Hence, the objective of this study was to explore if absence of miR-21 reduces fibrogenesis and improves the phenotype of LAMA2-CMD mice. Thus, we generated dy3K/dy3K and dy2J/dy2J mice devoid of miR-21 (dy3K/miR-21 and dy2J/miR-21 mice, respectively). However, the muscular dystrophy phenotype of dy3K/miR-21 and dy2J/miR-21 double knock-out mice was not improved compared to dy3K/dy3K or dy2J/dy2J mice, respectively. Mice displayed the same body weight, dystrophic muscles (with fibrosis) and impaired muscle function. These data indicate that miR-21 may not be involved in the development of fibrosis in LAMA2-CMD.
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Trends in surgical treatment of Chiari malformation Type I in the United States.
Wilkinson, D Andrew; Johnson, Kyle; Garton, Hugh J L; Muraszko, Karin M; Maher, Cormac O
2017-02-01
OBJECTIVE The goal of this analysis was to define temporal and geographic trends in the surgical treatment of Chiari malformation Type I (CM-I) in a large, privately insured health care network. METHODS The authors examined de-identified insurance claims data from a large, privately insured health care network of over 58 million beneficiaries throughout the United States for the period between 2001 and 2014 for all patients undergoing surgical treatment of CM-I. Using a combination of International Classification of Diseases (ICD) diagnosis codes and Current Procedural Terminology (CPT) codes, the authors identified CM-I and associated diagnoses and procedures over a 14-year period, highlighting temporal and geographic trends in the performance of CM-I decompression (CMD) surgery as well as commonly associated procedures. RESULTS There were 2434 surgical procedures performed for CMD among the beneficiaries during the 14-year interval; 34% were performed in patients younger than 20 years of age. The rate of CMD increased 51% from the first half to the second half of the study period among younger patients (p < 0.001) and increased 28% among adult patients between 20 and 65 years of age (p < 0.001). A large sex difference was noted among adult patients; 78% of adult patients undergoing CMD were female compared with only 53% of the children. Pediatric patients undergoing CMD were more likely to be white with a higher household net worth. Regional variability was identified among rates of CMD as well. The average annual rate of surgery ranged from 0.8 surgeries per 100,000 insured person-years in the Pacific census division to 2.0 surgeries per 100,000 insured person-years in the East South Central census division. CONCLUSIONS Analysis of a large nationwide health care network showed recently increasing rates of CMD in children and adults over the past 14 years.
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US long-haul truck driver work organization and the association with cardiometabolic disease risk.
Hege, Adam; Lemke, Michael Kenneth; Apostolopoulos, Yorghos; Perko, Mike; Sönmez, Sevil; Strack, Robert
2017-09-03
Work organization, including long working hours, irregular work schedules, and job stress, has been associated with increased cardiometabolic disease (CMD) risk for numerous working populations. The purpose of this study was to examine the associations between work hours, work schedules, job stress, and CMD risk for a sample of US long-haul truck drivers (LHTDs). A nonexperimental, descriptive, cross-sectional design was employed to collect survey and anthropometric data from 260 US LHTDs at a major truck stop. The mean BMI was 33.40 kg/m 2 and mean waist circumference was 114.77 cm. Using logistic regression, researchers found longer work hours, especially greater than 11 hours daily, were associated with increased odds for an extremely high risk of CMD. Results support comprehensive and integrated approaches that address work organization, and in particular long working hours, to reduce drivers' CMD risk.
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Invisalign(®) treatment of patients with craniomandibular disorders.
Schupp, Werner; Haubrich, Julia; Neumann, Iris
2010-09-01
The temporomandibular joint is one of the most complex joint systems in the human body. Craniomandibular disorders (CMD) are a common condition in which symptoms and signs may vary within a single individual and from one person to another. As anatomic and functional aspects of the craniomandibular system (CMS) and the upper cervical spine are closely interconnected, CMD need a close interdisciplinary approach combining orthopedics, manual medicine, orthodontics and dentistry. Splints as a therapeutic treatment instrument in CMD patients are widely accepted. The association of splint therapy and the Invisalign(®) system not only provides comfortable and almost invisible treatment but also constitutes a powerful instrument for the orthodontic treatment of the CMD patient. To this end, precise knowledge of the temporomandibular joint, temporomandibular disorders and treatment using removable and fixed splints is indispensable. Copyright © 2010 CEO. Published by Elsevier Masson SAS. All rights reserved.
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VizieR Online Data Catalog: Star formation histories of LG dwarf galaxies (Weisz+, 2014)
NASA Astrophysics Data System (ADS)
Weisz, D. R.; Dolphin, A. E.; Skillman, E. D.; Holtzman, J.; Gilbert, K. M.; Dalcanton, J. J.; Williams, B. F.
2017-03-01
For this paper, we have selected only dwarf galaxies that are located within the zero surface velocity of the LG (~1 Mpc; e.g., van den Bergh 2000, The Galaxies of the Local Group (Cambridge: Cambridge Univ. Press) ; McConnachie 2012, J/AJ/144/4). This definition excludes some dwarfs that have been historically associated with the LG, such as GR8 and IC 5152, but which are located well beyond 1 Mpc. We have chosen to include two galaxies with WFPC2 imaging that are located on the periphery of the LG (Sex A and Sex B), because of their ambiguous association with the LG, the NGC 3109 sub-group, or perhaps neither (although see Bellazzini et al. 2013A&A...559L..11B for discussion of the possible association of these systems). We measured the SFH of each field using the maximum likelihood CMD fitting routine, MATCH (Dolphin 2002MNRAS.332...91D). Briefly, MATCH works as follows: it accepts a range of input parameters (e.g., initial mass function (IMF) slope, binary fraction, age and metallicity bin widths, etc.), uses these parameters to construct synthetic CMDs of simple stellar populations (SSPs), and then linearly combines them with a model foreground CMD to form a composite model CMD with a complex SFH. The composite model CMD is then convolved with the noise model from the artificial star tests (i.e., completeness, photometric uncertainties, and color/magnitude biases). The resulting model CMD is then compared to the observed CMD using a Poisson likelihood statistic. (3 data files).
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Quintard, Hervé; Patet, Camille; Zerlauth, Jean-Baptiste; Suys, Tamarah; Bouzat, Pierre; Pellerin, Luc; Meuli, Reto; Magistretti, Pierre J.
2016-01-01
Abstract Energy dysfunction is associated with worse prognosis after traumatic brain injury (TBI). Recent data suggest that hypertonic sodium lactate infusion (HL) improves energy metabolism after TBI. Here, we specifically examined whether the efficacy of HL (3h infusion, 30–40 μmol/kg/min) in improving brain energetics (using cerebral microdialysis [CMD] glucose as a main therapeutic end-point) was dependent on baseline cerebral metabolic state (assessed by CMD lactate/pyruvate ratio [LPR]) and cerebral blood flow (CBF, measured with perfusion computed tomography [PCT]). Using a prospective cohort of 24 severe TBI patients, we found CMD glucose increase during HL was significant only in the subgroup of patients with elevated CMD LPR >25 (n = 13; +0.13 [95% confidence interval (CI) 0.08–0.19] mmol/L, p < 0.001; vs. +0.04 [–0.05–0.13] in those with normal LPR, p = 0.33, mixed-effects model). In contrast, CMD glucose increase was independent from baseline CBF (coefficient +0.13 [0.04–0.21] mmol/L when global CBF was <32.5 mL/100 g/min vs. +0.09 [0.04–0.14] mmol/L at normal CBF, both p < 0.005) and systemic glucose. Our data suggest that improvement of brain energetics upon HL seems predominantly dependent on baseline cerebral metabolic state and support the concept that CMD LPR – rather than CBF – could be used as a diagnostic indication for systemic lactate supplementation following TBI. PMID:26421521
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Ye, Lingzhen; Huang, Yuqing; Dai, Fei; Ning, Huajiang; Li, Chengdao; Zhou, Meixue; Zhang, Guoping
2015-06-11
In bright beer, haze formation is a serious quality problem, degrading beer quality and reducing its shelf life. The quality of barley (Hordeum vulgare L) malt, as the main raw material for beer brewing, largely affects the colloidal stability of beer. In this study, the genetic mechanism of the factors affecting beer haze stability in barley was studied. Quantitative trait loci (QTL) analysis of alcohol chill haze (ACH) in beer was carried out using a Franklin/Yerong double haploid (DH) population. One QTL, named as qACH, was detected for ACH, and it was located on the position of about 108 cM in chromosome 4H and can explain about 20 % of the phenotypic variation. Two key haze active proteins, BATI-CMb and BATI-CMd were identified by proteomics analysis. Bioinformatics analysis showed that BATI-CMb and BATI-CMd had the same position as qACH in the chromosome. It may be deduced that BATI-CMb and BATI-CMd are candidate genes for qACH, controlling colloidal stability of beer. Polymorphism comparison between Yerong and Franklin in the nucleotide and amino acid sequence of BATI-CMb and BATI-CMd detected the corresponding gene specific markers, which could be used in marker-assisted selection for malt barley breeding. We identified a novel QTL, qACH controlling chill haze of beer, and two key haze active proteins, BATI-CMb and BATI-CMd. And further analysis showed that BATI-CMb and BATI-CMd might be the candidate genes associated with beer chill haze.
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Symptoms of craniomandibular dysfunction in professional orchestra musicians.
Steinmetz, A; Zeh, A; Delank, K S; Peroz, I
2014-01-01
Up to 80% of professional musicians are affected by playing-related musculoskeletal disorders, but data regarding the frequency of craniomandibular dysfunction (CMD) in professional orchestra musicians is scarce. To evaluate the frequency of CMD and its relation to musculoskeletal pain in various body regions. A questionnaire-based survey approach assessing CMD symptoms and musculoskeletal pain in professional orchestra players was adopted. Relative prevalence rates and prevalence ratios for different instrument groups were estimated. A total of 408 musicians completed the questionnaire (response rate 57%). Playing-related pain in the teeth or jaw was reported by 19-47% of musicians and TMJ pain by 15-34%, depending on the instrument group. Current pain in the face indicating a painful CMD was reported in 6-10% and related symptoms such as teeth grinding in 25-34%, jaw clenching in 33-42% and jaw locking in 11-18% of musicians. Females were 2.4 times (95% confidence intervals (CI) 1.49-3.84) more likely to report having had orofacial pain within the last month. Musicians reporting orofacial pain within the last month were 4.8 times (95% CI: 2.83-8.02) more likely to report pain in the neck and 2.5-3.8 times (P < 0.05) more likely to report pain in other body regions, including shoulders, right wrist, left fingers and the thoracic and lumbar spine. Symptoms suggesting CMD were common in this study of professional orchestra musicians and were associated with pain in the neck, shoulder and hands. There is a need to enhance awareness of CMD to optimize early medical diagnosis and treatment.
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Variability in benthic exchange rate, depth, and residence time beneath a shallow coastal estuary
NASA Astrophysics Data System (ADS)
Russoniello, C. J.; Michael, H. A.; Heiss, J.
2017-12-01
Hydrodynamically-driven exchange of water between the water column and shallow seabed aquifer, benthic exchange, is a significant and dynamic component of coastal and estuarine fluid budgets, but wave-induced benthic exchange has not been measured in the field. Mixing between surface water and groundwater solutes promotes ecologically important chemical reactions, so quantifying benthic exchange rates, depths, and residence times, constrains estimates of coastal chemical cycling. In this study, we present the first field-based direct measurements of wave-induced exchange and compare it to exchange induced by the other primary drivers of exchange - tides, and currents. We deployed instruments in a shallow estuary to measure benthic exchange and temporal variability over an 11-day period. Differential pressure sensors recorded pressure gradients across the seabed, and up-and down-looking ADCPs recorded currents and pressures from which wave parameters, surface-water currents, and water depth were determined. Wave-induced exchange was calculated directly from 1) differential pressure measurements, and indirectly with an analytical solution based on wave parameters from 2) ADCP and 3) weather station data. Groundwater flow models were used to assess the effects of aquifer properties on benthic exchange depth and residence time. Benthic exchange driven by tidal pumping or current-bedform interaction was calculated from tidal stage variation and from ADCP-measured currents at the bed, respectively. Waves were the primary benthic exchange driver (average = 20.0 cm/d, maximum = 92.3 cm/d) during the measurement period. Benthic exchange due to tides (average = 3.7 cm/d) and current-bedform interaction (average = 6.5x10-2 cm/d) was much lower. Wave-induced exchange calculated from pressure measurements and ADCP-measured wave parameters matched well, but wind-based rates underestimated wave energy and exchange. Groundwater models showed that residence time and depth increased in high-permeability, incompressible aquifers, and exchange rates increased in low-permeability, compressible aquifers. These findings support and extend the utility of existing wave-induced exchange solutions and will help managers assess the importance of benthic exchange on coastal chemical cycling.
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Ionic structures and transport properties of hot dense W and U plasmas
NASA Astrophysics Data System (ADS)
Hou, Yong; Yuan, Jianmin
2016-10-01
We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.
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The Blue Straggler Star Population in NGC 1261: Evidence for a Post-core-collapse Bounce State
NASA Astrophysics Data System (ADS)
Simunovic, Mirko; Puzia, Thomas H.; Sills, Alison
2014-11-01
We present a multi-passband photometric study of the Blue Straggler Star (BSS) population in the Galactic globular cluster (GC) NGC 1261, using available space- and ground-based survey data. The inner BSS population is found to have two distinct sequences in the color-magnitude diagram (CMD), similar to double BSS sequences detected in other GCs. These well defined sequences are presumably linked to single short-lived events such as core collapse, which are expected to boost the formation of BSSs. In agreement with this, we find a BSS sequence in NGC 1261 which can be well reproduced individually by a theoretical model prediction of a 2 Gyr old population of stellar collision products, which are expected to form in the denser inner regions during short-lived core contraction phases. Additionally, we report the occurrence of a group of BSSs with unusually blue colors in the CMD, which are consistent with a corresponding model of a 200 Myr old population of stellar collision products. The properties of the NGC 1261 BSS populations, including their spatial distributions, suggest an advanced dynamical evolutionary state of the cluster, but the core of this GC does not show the classical signatures of core collapse. We argue that these apparent contradictions provide evidence for a post-core-collapse bounce state seen in dynamical simulations of old GCs.
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Using ParaView Software on the Peregrine System | High-Performance
come pre-installed on most Linux and Mac systems. On Windows the ssh and terminal functions are provided by the programs plink.exe and cmd.exe, of which only cmd.exe will come pre-installed. The ssh
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Haffner 16 Redux: Revisiting a Young Cluster in the Outer Galaxy
NASA Astrophysics Data System (ADS)
Davidge, T. J.
2017-08-01
Images and spectra recorded with the Gemini Multi-Object Spectrograph on Gemini South are used to investigate the stellar content of the open cluster Haffner 16. The (I\\prime ,g\\prime -I\\prime ) color-magnitude diagram (CMD) constructed from these data extends over 10 mag in I\\prime , sampling the cluster main sequence (MS) and 5 mag of the pre-MS (PMS). The fraction of unresolved equal mass binaries among PMS stars is estimated to be 0.6 ± 0.1. The isochrones do not track the PMS on the CMD, in the sense that the PMS has a shallower slope on the CMD than predicted by the models. Still, a dip in star counts, which is associated with the relaxation of PMS stars onto the MS, is identified near I\\prime =17. The depth and brightness of this feature—as well as the morphology of the cluster MS on the CMD—are matched by models with a slightly sub-solar metallicity that have an age of ˜20 Myr and a distance modulus of 12.3 ± 0.2. A light profile of Haffner 16 is constructed in the W1 filter ({λ }{cen}=3.4 μ {{m}}), which suggests that the cluster is surrounded by a diffuse stellar halo. Spectra of candidate cluster MS and PMS stars selected according to location on the CMD are presented. The spectra show characteristics that are suggestive of a sub-solar metallicity. Hα emission is common among objects on the PMS locus on the CMD near I\\prime =18. It is suggested that the location of the Haffner 16 PMS on the CMD is affected by large-scale cool spot activity, likely induced by rapid stellar rotation.
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Meng, Ge; Liu, Fangfang; Fang, Liyun; Li, Chunlei; Zhang, Qing; Liu, Li; Wu, Hongmei; Du, Huanmin; Shi, Hongbin; Xia, Yang; Guo, Xiaoyan; Liu, Xing; Bao, Xue; Su, Qian; Gu, Yeqing; Yu, Fei; Yang, Huijun; Yu, Bin; Sun, Shaomei; Wang, Xing; Zhou, Ming; Jia, Qiyu; Guo, Qi; Chen, Xin; Song, Kun; Wang, Guolin; Huang, Guowei; Niu, Kaijun
2016-11-01
The computer/mobile devices usage time (CMD-UT) is closely related to a sedentary lifestyle, which is an important risk factor for non-alcoholic fatty liver disease (NAFLD). But their direct relationship remains unclear. We aimed to examine the relationship between CMD-UT and newly diagnosed non-alcoholic fatty liver disease (NAFLD) in Chinese adults. This cross-sectional study was conducted on 7516 adults in Tianjin, China. The CMD-UT was collected via a questionnaire included five categories. NAFLD [with normal or elevated alanine transaminase (ALT) levels] was diagnosed by at least twice liver ultrasonography examinations and serum ALT concentrations (>41 U/L in males and >33 U/L in females). The prevalence of overall NAFLD, NAFLD with normal or elevated ALT levels was 18.2, 14.2, and 4.0%, respectively. After adjustments for potential confounding factors, the odds ratios (95% confidence interval) of having overall NAFLD by increasing CMD-UT levels were 1.00 for <1 h/d, 1.58 (1.22-2.05) for 1-3 h/d, 1.58 (1.18-2.11) for 3-5 h/d, 1.65 (1.21-2.27) for 5-10 h/d, and 1.99 (1.29-3.05) for ≥10h/d (P-trend for CMD-UT levels = 0.02), respectively. Similar relations were observed with the use of NAFLD with normal or elevated ALT levels. The present study is the first to find that CMD-UT levels are independently associated with NAFLD. Key Messages The computer/mobile devices usage time levels are independently associated with the prevalence of non-alcoholic fatty liver disease.
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Saftics, Andras; Kurunczi, Sándor; Szekrényes, Zsolt; Kamarás, Katalin; Khánh, Nguyen Quoc; Sulyok, Attila; Bősze, Szilvia; Horvath, Robert
2016-10-01
Surface coatings of the polysaccharide dextran and its derivatives are key ingredients especially in label-free biosensors for the suppression of non-specific binding and for receptor immobilization. Nevertheless, the nanostructure of these ultrathin coatings and its tailoring by the variation of the preparation conditions have not been profoundly characterized and understood. In this work carboxymethylated dextran (CMD) was prepared and used for fabricating ultrathin surface coatings. A grafting method based on covalent coupling to aminosilane- and epoxysilane-functionalized surfaces was applied to obtain thin CMD layers. The carboxyl moiety of the CMD was coupled to the aminated surface by EDC-NHS reagents, while CMD coupling through epoxysilane molecules was performed without any additional reagents. The surface analysis following the grafting procedures consisted of X-ray photoelectron spectroscopy (XPS), attenuated total reflection infrared spectroscopy (ATR-IR), spectroscopic ellipsometry, atomic force microscopy (AFM) and optical waveguide lightmode spectroscopy (OWLS). The XPS and AFM measurements showed that the grafting resulted in a very thin dextran layer of a few nanometers. The OWLS method allowed devising the structure of the interfacial dextran layers by the evaluation of the optogeometrical parameters. The alteration in the nanostructure of the CMD layer with the chemical composition of the silane coverage and the pH of the grafting solution was revealed by in situ OWLS, specifically, lain down chains were found to be prevalent on the surface under neutral and basic conditions on epoxysilylated surfaces. The developed methodologies allowed to design and fabricate nanometer scale CMD layers with well-controlled surface structure, which are very difficult to characterize in aqueous environments using present instrumentations and highly hydrated surface layers. Copyright © 2016 Elsevier B.V. All rights reserved.
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Technology for Diagnosis, Treatment, and Prevention of Cardiometabolic Disease in India.
Hameed, Safraj Shahul; Rawal, Ishita; Soni, Deepa; Ajay, Vamadevan S; Goenka, Shifalika; Prabhakaran, Dorairaj
2016-01-01
Cardiometabolic diseases (CMD) are a major cause of mortality, morbidity and disability worldwide. Among Indians, CMD onset is at a much younger age and is prevalent in all sections of the society. Prevention, control and management of CMD and its risk factors is a major public health challenge, and alternative approaches need to be explored and integrated into public health programs. Advancements in the fields of computers, electronics, telecommunication and medicine have resulted in the rapid development of health-related technology. In this paper we provide an overview of the major technological advances in diagnosis, treatment and prevention within the field of CMD in the last few decades. This non-exhaustive review focuses on the most promising technologies that the authors feel might be of relevance in the Indian context. Some of the techniques detailed include advances in imaging and mobile phone technology, surgical techniques, electronic health records, Nano medicine, telemedicine and decision support systems. Copyright © 2016 Elsevier Inc. All rights reserved.
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Common mental disorders and work.
Nicholson, Paul J
2018-06-01
Governments and employers' organizations have sustained focus on common mental disorders (CMD), how they impact a person's ability to gain or continue work, the costs of sickness absence, presenteeism and job loss, and the positive impact of work on wellbeing. Scientific literature, mainly systematic reviews and grey literature, i.e. publications not accessible through medical databases. CMD are a major cause of disability, unemployment and dependency on welfare benefits. Good and healthy work is important for maintaining mental health and for promoting recovery from mental disorders. Evidence is limited with respect to the effectiveness of workplace interventions to prevent CMD and especially with respect to work outcomes and work reintegration of those who have been off sick. There is growing interest in, and an increasing number of, best practice guidelines for employers, that could be improved and shared more actively. There is need for high-quality studies of interventions that examine work outcomes in patients who have been unable to obtain or continue work because of CMD.
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Spatial variability of induced ground-water recharge beneath the Russian River, California
NASA Astrophysics Data System (ADS)
Rosenberry, D. O.; Hatch, C. E.; Cox, M. H.; Zamora, C.; Cloud, A.; Constantz, J. E.; Seymour, D.
2004-12-01
The Sonoma County Water Agency extracts water from the alluvial aquifer adjacent to and beneath the Russian River via large-volume Ranney-type collector wells. To aid in this extraction, the stage of the river is increased approximately 3 meters by an inflatable dam. In addition, raising the dam allows water to be diverted into infiltration basins that are located adjacent to the river. Removal of aquifer water induces large fluxes from surface water to ground water through the beds of the infiltration basins and the river. Total extraction during maximum summer withdrawals via five collector wells indicates an average flux from surface water to ground water through the riverbed and infiltration basins of 153 cm/d. Measurements of flux using in-river and in-pond piezometers, diurnal sediment-temperature data, and seepage meters, indicate that actual seepage fluxes are spatially variable and large seepage fluxes are concentrated in specific locations, some of which may not be intuitive. For example, we expected greatest induced seepage fluxes to occur above laterals that extend beneath the river and deliver water to a collector well. Seepage flux along a transverse transect of the riverbed that was located above laterals from one of the collector wells averaged 10 cm/d. At the same time, seepage flux along a transect that was 500 m upstream, and farther from the influence of the collector-well system, averaged 40 cm/d. Seepage fluxes from the central portion of one of the recharge basins averaged 3 cm/d whereas seepage fluxes near the margin of that infiltration basin averaged 250 cm/d. Seepage fluxes derived from in-stream-piezometer Darcy calculations were surprisingly consistent with seepage fluxes derived from seepage-meter measurements. Seepage fluxes derived from temperature measurements were slightly less comparable to the piezometer and seepage-meter measurements. The 121 cm/d average of all seepage-flux measurements was similar to the spatially-integrated rate (153 cm/d) based on the volume of water extracted from the river by the pumping wells divided by the affected area of the riverbed and the flooded infiltration ponds.
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Legg, J P; Jeremiah, S C; Obiero, H M; Maruthi, M N; Ndyetabula, I; Okao-Okuja, G; Bouwmeester, H; Bigirimana, S; Tata-Hangy, W; Gashaka, G; Mkamilo, G; Alicai, T; Lava Kumar, P
2011-08-01
The rapid geographical expansion of the cassava mosaic disease (CMD) pandemic, caused by cassava mosaic geminiviruses, has devastated cassava crops in 12 countries of East and Central Africa since the late 1980s. Region-level surveys have revealed a continuing pattern of annual spread westward and southward along a contiguous 'front'. More recently, outbreaks of cassava brown streak disease (CBSD) were reported from Uganda and other parts of East Africa that had been hitherto unaffected by the disease. Recent survey data reveal several significant contrasts between the regional epidemiology of these two pandemics: (i) severe CMD radiates out from an initial centre of origin, whilst CBSD seems to be spreading from independent 'hot-spots'; (ii) the severe CMD pandemic has arisen from recombination and synergy between virus species, whilst the CBSD pandemic seems to be a 'new encounter' situation between host and pathogen; (iii) CMD pandemic spread has been tightly linked with the appearance of super-abundant Bemisia tabaci whitefly vector populations, in contrast to CBSD, where outbreaks have occurred 3-12 years after whitefly population increases; (iv) the CMGs causing CMD are transmitted in a persistent manner, whilst the two cassava brown streak viruses appear to be semi-persistently transmitted; and (v) different patterns of symptom expression mean that phytosanitary measures could be implemented easily for CMD but have limited effectiveness, whereas similar measures are difficult to apply for CBSD but are potentially very effective. An important similarity between the pandemics is that the viruses occurring in pandemic-affected areas are also found elsewhere, indicating that contrary to earlier published conclusions, the viruses per se are unlikely to be the key factors driving the two pandemics. A diagrammatic representation illustrates the temporal relationship between B. tabaci abundance and changing incidences of both CMD and CBSD in the Great Lakes region. This emphasizes the pivotal role played by the vector in both pandemics and the urgent need to identify effective and sustainable strategies for controlling whiteflies on cassava. Copyright © 2011 Elsevier B.V. All rights reserved.
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Blue pigment in Hypocrea caerulescens sp. nov. and two additional new species in sect. Trichoderma
Jaklitsch, Walter M.; Stadler, Marc; Voglmayr, Hermann
2012-01-01
Three new species of Hypocrea/Trichoderma sect. Trichoderma (Hypocreaceae, Hypocreales, Ascomycota, Fungi) are described from recent collections in southern Europe and the Canary Islands. They have been characterized by morphological and molecular methods, including microscopic examination of the teleomorph in thin sections, the anamorph, growth rate experiments and phylogenetic analyses based on a part of the translation elongation factor 1-alpha encoding gene (tef1) containing the two last introns and a part of the rpb2 gene, encoding the second largest RNA polymerase subunit. Analyses involving tef1 did not unequivocally resolve the sister clade relationship of Hypocrea caerulescens relative to the Koningii and Viride clades, while analyses based on rpb2 clearly suggest a close relationship with the former, although the phenotype of H. caerulescens is similar to H. viridescens, particularly by its warted conidia and a coconut-like odor in CMD culture. Hypocrea hispanica and T. samuelsii however are clearly related to the Viride clade by both phylogenetic markers, despite their morphological similarity to H. koningii and its relatives. An apparently specific blue pigment is formed in CMD cultures by Hypocrea caerulescens but could not be obtained by extraction with organic solvents. PMID:22453122
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Cai, Chen; Liu, Huiling
2018-04-15
Land application of treated cephalosporin mycelial dreg (CMD) as a soil amendment is an alternative to its disposal in landfills and incineration because it has environmental and agronomic benefits. This study validated the efficacy of using the dewatered, microwave-pretreated CMD as a soil amendment. Pot experiments were conducted to assess the temporal changes in soil organic matter (SOM) profiles via chemical and fluorescent parameters. During the ageing period, the CMD-treated soil experienced a sudden rise in soil pH and soil electrical conductivity, along with a rapid decline in soil organic carbon and soil organic nitrogen content. The specific Ex/Em peak related to protein-like substances gradually disappeared, while those related to humic acid-like substances continued to increase thereafter. Fluorescence regional integration (FRI) results showed an ascended P V,n /P III,n index (1.94) and significant correlations with chemical data (M 2 =0.2875, r=0.8441, P<0.001, 999 permutations for Procrustes analysis). Taken together, despite the temporal changes in chemical and fluorescent data after soil conditioning, the increased content of SOM containing humic acid-like substances was observed at the end of the incubation period compared with control soil samples, indicating that the microwave-pretreated CMD might be applied as a soil amendment. Copyright © 2017. Published by Elsevier B.V.
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Fondong, Vincent N.
2017-01-01
The cassava mosaic disease (CMD), which occurs in all cassava growing regions of Africa and the Indian subcontinent, is caused by cassava mosaic geminiviruses (CMGs). CMGs are considered to be the most damaging vector-borne plant pathogens. So far, the most successful approach used to control these viruses has been the transfer of a polygenic recessive resistance locus, designated CMD1, from wild cassava to cassava cultivars. Further progress in harnessing natural resistance to contain CMGs has come from the discovery of the dominant monogenic resistance locus, CMD2, in some West African cassava cultivars. CMD2 has been combined with CMD1 through genetic crosses. Because of the limitations of the cassava breeding approach, especially with regard to time required to produce a variety and the loss of preferred agronomic attributes, efforts have been directed toward the deployment of genetic engineering approaches. Most of these approaches have been centered on RNA silencing strategies, developed mainly in the model plant Nicotiana benthamiana. Early RNA silencing platforms assessed for CMG resistance have been use of viral genes for co-suppression, antisense suppression or for hairpin RNAs-mediated gene silencing. Here, progress and challenges in the deployment of these approaches in the control of CMGs are discussed. Novel functional genomics approaches with potential to overcome some of the drawbacks of the current strategies are also discussed. PMID:28392798
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Marquez-Arrico, Julia E; López-Vera, Silvia; Prat, Gemma; Adan, Ana
2016-03-30
Previous research has not considered the influence of the Comorbid Mental Disorder (CMD) among Substance Use Disorders (SUD) patients. We explored the possible differences in personality dimensions among SUD patients taking into account their CMD (Schizophrenia, SZ; Bipolar Disorder, BD; Major Depressive Disorder, MDD); and elucidated clinical factors related to personality dimensions according to the CMD. The Temperament and Character Inventory Revised was used to assess a sample of 102 SUD male patients, considered in three groups according to their CMD: SUD+SZ (N=37), SUD+BD (N=30) and SUD+MDD (N=35). SUD+BD patients had the highest levels of Novelty Seeking and Persistence, SUD+SZ patients showed the highest levels of Harm Avoidance, and SUD+MDD patients reported a lower level of Self-transcendence. Novelty Seeking was positively associated with severity of addiction for SUD+BD; Harm Avoidance was positively associated with psychiatric symptoms for SUD+SZ; and the age of SUD onset was positively linked to Cooperativeness for SUD+BD and to Self-transcendence for SUD+MDD. The different personality characteristics associated to the type of CMD among SUD patients are related to several clinical variables. Interventions in these patients should be tailored according the personality traits that could influence treatment outcomes and patients' prognoses. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.
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Uriyo, Jacqueline G.; Abubakar, Amina; Swai, Mark; Msuya, Sia E.; Stray-Pedersen, Babill
2013-01-01
Background Although poor maternal mental health is a major public health problem, with detrimental effects on the individual, her children and society, information on its correlates in low-income countries is sparse. Aims This study investigates the prevalence of common mental disorders (CMD) among at-risk mothers, and explores its associations with sociodemographic factors. Methods This population-based survey of mothers of children aged 0–36 months used the 14-item Shona Symptom Questionnaire (SSQ). Mothers whose response was “yes” to 8 or more items on the scale were defined as “at risk of CMD.” Results Of the 1,922 mothers (15–48 years), 28.8% were at risk of CMD. Risk of CMD was associated with verbal abuse, physical abuse, a partner who did not help with the care of the child, being in a polygamous relationship, a partner with low levels of education, and a partner who smoked cigarettes. Cohabiting appeared to be protective. Conclusions Taken together, our results indicate the significance of the quality of relations with one’s partner in shaping maternal mental health. The high proportion of mothers who are at risk of CMD emphasizes the importance of developing evidence-based mental health programmes as part of the care package aimed at improving maternal well-being in Tanzania and other similar settings. PMID:23844249
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Lam, Linda Chiu-Wa; Wong, Corine Sau-Man; Wang, Min-Jung; Chan, Wai-Chi; Chen, Eric Yu-Hai; Ng, Roger Man-Kin; Hung, Se-Fong; Cheung, Eric Fuk-Chi; Sham, Pak-Chung; Chiu, Helen Fung-Kum; Lam, Ming; Chang, Wing-Chung; Lee, Edwin Ho-Ming; Chiang, Tin-Po; Lau, Joseph Tak-Fai; van Os, Jim; Lewis, Glyn; Bebbington, Paul
2015-09-01
Data on mental disorder prevalence and health service utilization required to inform healthcare management and planning are lacking in Hong Kong. The current study determined the prevalence of common mental disorders (CMD), and examined the patterns of mental health service utilization and associated factors. We analyzed data from the Hong Kong Mental Morbidity Survey (HKMMS) of 5,719 Chinese adults aged 16-75 years in the general Hong Kong population, using the Chinese Revised Clinical Interview Schedule (CIS-R). The weighted prevalence estimate for any past-week CMD was 13.3 %, with mixed anxiety and depressive disorder being the most frequent diagnoses. CMD was positively associated with female gender, being divorced or separated, alcohol misuse, substance dependence, lack of regular physical exercise, and a family history of mental disorder. Among individuals with CMD, only 26 % had consulted mental health services in the past year; less than 10 % consulted general practitioners or family physicians. Lack of mental health service usage was significantly more likely in men and those with lower educational attainment. Apart from attention to psychosocial risks, health and lifestyle factors are important considerations for mental health promotion. Service utilization for individuals with CMD in Hong Kong remains suboptimal, and would be enhanced by strengthening community primary care.
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Emotional Intelligence and Cognitive Moral Development in Undergraduate Business Students
ERIC Educational Resources Information Center
McBride, Elizabeth A.
2010-01-01
This study examines relationships between emotional intelligence (EI) and cognitive moral development (CMD) in undergraduate business students. The ability model of emotional intelligence was used in this study, which evaluated possible relationships between EI and CMD in a sample of 82 undergraduate business students. The sample population was…
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Pang, Bo; Ding, Xiong; Wang, Guoping; Zhao, Chao; Xu, Yanan; Fu, Kaiyue; Sun, Jingjing; Song, Xiuling; Wu, Wenshuai; Liu, Yushen; Song, Qi; Hu, Jiumei; Li, Juan; Mu, Ying
2017-12-27
Vibrio parahemolyticus (VP) mostly isolated from aquatic products is one of the major causes of bacterial food-poisoning events worldwide, which could be reduced using a promising on-site detection method. Herein, a rapid and quantitative method for VP detection was developed by applying a mixed-dye-loaded loop-mediated isothermal amplification (LAMP) assay on a self-priming compartmentalization (SPC) microfluidic chip, termed on-chip mixed-dye-based LAMP (CMD-LAMP). In comparison to conventional approaches, CMD-LAMP was advantageous on the limit of detection, which reached down to 1 × 10 3 CFU/mL in food-contaminated samples without the pre-enrichment of bacteria. Additionally, as a result of the use of a mixed dye and SPC chip, the quantitative result could be easily acquired, avoiding the requirement of sophisticated instruments and tedious operation. Also, CMD-LAMP was rapid and cost-effective. Conclusively, CMD-LAMP has great potential in realizing the on-site quantitative analysis of VP for food safety.
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Li, Juan; Gu, Honghong; Wu, Caihong; Du, Lijuan
2014-11-28
In this study, the Cu(OAc)2- and [PdCl2(PhCN)2]-catalyzed syntheses of benzimidazoles from amidines were theoretically investigated using density functional theory calculations. For the Cu-catalyzed system, our calculations supported a four-step-pathway involving C-H activation of an arene with Cu(II) via concerted metalation-deprotonation (CMD), followed by oxidation of the Cu(II) intermediate and deprotonation of the imino group by Cu(III), and finally reductive elimination from Cu(III). In our calculations, the barriers for the CMD step and the oxidation step are the same. The results are different from the ones reported by Fu et al. in which the whole reaction mechanism includes three steps and the CMD step is rate determining. On the basis of the calculation results for the [PdCl2(PhCN)2]-catalyzed system, C-H bond breaking by CMD occurs first, followed by the rate-determining C-N bond formation and N-H deprotonation. Pd(III) species is not involved in the [PdCl2(PhCN)2]-catalyzed syntheses of benzimidazoles from amidines.
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Effect of binary fraction on color-magnitude diagram of NGC 1904
NASA Astrophysics Data System (ADS)
Li, Zhongmu; Deng, Yangyang
2018-05-01
The age of a southern globular cluster in Milky Way, NGC 1904, was shown to be larger than the typical age of the universe, around 13.7 Gyr, by some photometric studies which assumed all stars as single stars. Besides the uncertainties in photometry, isochrone and fitting technique, the neglect of binary stars possibly distorted the result. We study the effect of binary fraction on the color-magnitude diagram (CMD) of NGC 1904, via a new tool for CMD studies, Powerful CMD, which can determine binary fraction, age, metallicity, distance modulus, color excess, rotating star fraction and star formation history simultaneously. We finally obtain the youngest age of 14.1±2.1 Gyr with a zero-age binary fraction of 60 percent for cluster NGC 1904. The result is consistent with the age of the universe. Although our result suggests that binary fraction affects the determination of age slightly, it can improve the fitting to observed CMD, in particular blue stragglers. This suggests us to consider the effect of binaries in the studies of star clusters.
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Li, Xin; Yang, Lei; Zhao, Peiyan; Yao, Yun; Lu, Fangjie; Tu, Liqun; Liu, Jiwei; Li, Zhiqin; Yu, Yongli; Wang, Liying
2017-04-25
Cytotoxic T-lymphocyte antigen 4 (CTLA-4) is recognized as a critical inhibitory regulator of T-cell proliferation and activation, opposing the action of CD28-mediated co-stimulation. Interfering or blocking CTLA-4 can result in continuous T-cell activation required for the full immune response to pathogenic microbes and vaccines. To test if nucleic acid-based CTLA-4 inhibitors could be developed into a novel adjuvant, we designed two oligonucleotides, CMD-1 and CMD-2, with the sequences complementary to the conserve regions identical between human and mouse CTLA-4 mRNA 3' untranslated region (3' UTR), and tested their in vitro effects on CTLA-4 production and their adjuvanticity for vaccines in mice. We found that CMD-1 inhibited the antigen-induced CTLA-4 up-regulation on the CD4 + T cells by interfering its mRNA expression, maintained higher levels of CD80 and CD86 on the CD11c + cells and promoted the recalled proliferation of the CD4 + T cells and CD19 + B cells, and that the CMD-1 enhanced the antibody response against recombinant PCV2b capsid protein or inactivated foot-and-mouth disease virus in both ICR and BALB/c mice. These data suggest that the CMD-1 could be used as a novel vaccine adjuvant capable of inhibiting inhibitory signals rather than inducing stimulatory signals of immune cells. Copyright © 2017 Elsevier Ltd. All rights reserved.
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In vitro and in vivo response after exposure to man-made mineral and asbestos insulation fibers.
Pickrell, J A; Hill, J O; Carpenter, R L; Hahn, F F; Rebar, A H
1983-08-01
The relative in vitro and in vivo toxicity of several types of manufactured fibrous glass insulation and crocidolite asbestos was investigated to aid in selection of a suitable glass fiber for subsequent use in inhalation exposures. The in vitro cytotoxicity to pulmonary alveolar macrophages of small glass fibers from microfiber insulation (count median diameter (CMD) approximately 0.1-0.2 micrometer) was greater than that of the larger fibers from household insulation (CMD approximately 2.4 micrometers). To screen for in vivo pulmonary toxicity, 2-21 mg of glass or asbestos fibers were administered in divided doses to male Syrian hamsters by intratracheal instillation. Animals were sacrificed at 1, 3.5 and 11 months following initial administration of material. One type of glass microfiber [count median diameter (CMD) approximately 0.1 micrometer] caused deaths from pulmonary edema at early times after instillation. High levels of asbestos, a second glass microfiber (CMD approximately 0.2 micrometer) and one type of household insulation fiber (CMD 2.3 micrometers) all resulted in increase in total collagen and mild pulmonary fibrosis at later times after instillation, although microfiber insulation produced a greater response than household insulation. Asbestos insulation produced the greatest response. A five-day inhalation exposure to a high level of glass microfibers deposited in lung less than 10 percent of the lowest instilled amount which elicited indications of lung injury. This amount did not produce significant biological changes at 1 to 12 months after exposure.
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Das-Munshi, Jayati; Lund, Crick; Mathews, Catherine; Clark, Charlotte; Rothon, Catherine; Stansfeld, Stephen
2016-01-01
South Africa is one of the most 'unequal' societies in the world. Despite apartheid ending more than 20 years ago, material inequalities remain interwoven with ethnic/racial inequalities. There is limited research on the prevalence/predictors of common mental disorders (CMD) among young people. Adolescence is a unique time-point during which intervention may lead to improved mental health and reduced social problems later. The study objective was to assess mental health disparities in a representative sample of adolescents growing up in South Africa. Cross-sectional associations of race/ethnicity and material disadvantage with CMD and Post Traumatic Stress Disorder (PTSD) were assessed in a stratified random sample representative of school-attendees, aged 14-15 years, in a large metropolitan area of Cape Town. Validated instruments assessed mental disorders; these included: Harvard Trauma Questionnaire (PTSD); Short Moods and Feelings Questionnaire (depression); Zung self-rated anxiety scale (anxiety). Self-ascribed ethnicity was determined using procedures similar to the South African census and previous national surveys. Response rate was 88% (1034 of 1169 individuals). Adolescents experienced a high prevalence of depression (41%), anxiety (16%) and PTSD (21%). A gradient between material disadvantage and CMD/ PTSD was evident across all ethnic/racial groups. Respondents self-identifying as 'black' or 'coloured' were disadvantaged across most indicators. After adjusting for confounders, relative to white children, relative risk (RR) of CMD in black children was 2.27 (95% CI:1.24, 4.15) and for PTSD was RR: 2.21 (95% CI:1.73, 2.83). Relative risk of CMD was elevated in children self-identifying as 'coloured' (RR: 1.73, 95% CI:1.11, 2.70). Putative mediators (violence, racially motivated bullying, social support, self-esteem) partially accounted for differences in CMD and fully for PTSD. Adolescent mental health inequalities in Cape Town are associated with material disadvantage and self-identification with historically disadvantaged groups.
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Smartt, Caroline; Medhin, Girmay; Alem, Atalay; Patel, Vikram; Dewey, Michael; Prince, Martin; Hanlon, Charlotte
2016-03-01
Fatigue is a common complaint worldwide and associated with disability and high health service use costs. We tested the hypothesis that maternal fatigue would be associated independently with maternal common mental disorder ('maternal CMD') in a rural, low-income country setting. The analysis was conducted using data from a population-based cohort located in the Butajira demographic surveillance site, Ethiopia. A total of 1065 women were recruited in pregnancy and followed up to 2.5 (n = 1009; 94.7%) and 3.5 years post-partum (n = 989; 92.9%). Maternal CMD symptoms were measured using a locally validated version of the Self-Reporting Questionnaire and fatigue was measured using a dichotomised item from the Patient Health Questionnaire-15. Physical health indicators included haemoglobin level, body mass index and illness episodes. Generalised estimating equations were used to conduct hypothesis-driven and exploratory multivariable analyses in the panel at 2.5 and 3.5 years. The prevalence of maternal fatigue was 8.3% at 2.5 years and 5.5% at 3.5 years post-partum. Psychological symptoms of maternal CMD were associated independently with complaints of fatigue after adjusting for anaemia, body mass index, physical ill health, poverty and other confounding variables: adjusted odds ratio (aOR), 1.46; 95% confidence interval (CI), 1.28-1.66 for each one point increase in SRQ score. In the multivariable model, only psychosocial factors (CMD and stressful life events) and self-reported physical ill health were associated significantly with complaints of fatigue. Complaints of fatigue are associated strongly with maternal CMD and other psychosocial risk factors in this rural, low-income country setting with a high burden of undernutrition and infectious disease. Fatigue should be understood as a potential indicator of CMD in primary care to improve detection and treatment. © 2015 The Authors. Tropical Medicine & International Health Published by John Wiley & Sons Ltd.
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Stansfeld, Stephen; Smuk, Melanie; Onwumere, Juliana; Clark, Charlotte; Pike, Cleo; McManus, Sally; Harris, Jenny; Bebbington, Paul
2014-11-01
This study investigates potential explanations of the association between caring and common mental disorder, using the English Adult Psychiatric Morbidity Survey 2007. We examined whether carers are more exposed to other stressors additional to caring--such as domestic violence and debt--and if so whether this explains their elevated rates of mental disorder. We analysed differences between carers and non-carers in common mental disorders (CMD), suicidal thoughts, suicidal attempts, recent stressors, social support, and social participation. We used multivariate models to investigate whether differences between carers and non-carers in identifiable stressors and supports explained the association between caring and CMD, as measured by the revised Clinical Interview Schedule. The prevalence of CMD (OR=1.64 95% CI 1.37-1.97), suicidal thoughts in the last week (OR=2.71 95% CI 1.31-5.62) and fatigue (OR=1.33 95% CI 1.14-1.54) was increased in carers. However, caring remained independently associated with CMD (OR=1.58 1.30-1.91) after adjustment for other stressors and social support. Thus caring itself is associated with increased risk of CMD that is not explained by other identified social stressors. Carers should be recognized as being at increased risk of CMD independent of the other life stressors they have to deal with. Interventions aimed at a direct reduction of the stressfulness of caring are indicated. However, carers also reported higher rates of debt problems and domestic violence and perceived social support was slightly lower in carers than in non-carers. So carers are also more likely to experience stressors other than caring and it is likely that they will need support not only aimed at their caring role, but also at other aspects of their lives. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.
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Perera, G; Di Gessa, G; Corna, L M; Glaser, K; Stewart, R
2017-08-24
Associations between employment status and mental health are well recognised, but evidence is sparse on the relationship between paid employment and mental health in the years running up to statutory retirement ages using robust mental health measures. In addition, there has been no investigation into the stability over time in this relationship: an important consideration if survey findings are used to inform future policy. The aim of this study is to investigate the association between employment status and common mental disorder (CMD) in 50-64-year old residents in England and its stability over time, taking advantage of three national mental health surveys carried out over a 14-year period. Data were analysed from the British National Surveys of Psychiatric Morbidity of 1993, 2000 and 2007. Paid employment status was the primary exposure of interest and CMD the primary outcome - both ascertained identically in all three surveys (CMD from the revised Clinical Interview Schedule). Multivariable logistic regression models were used. The prevalence of CMD was higher in people not in paid employment across all survey years; however, this association was only present for non-employment related to poor health as an outcome and was not apparent in those citing other reasons for non-employment. Odds ratios for the association between non-employment due to ill health and CMD were 3.05 in 1993, 3.56 in 2000, and 2.80 in 2007, after adjustment for age, gender, marital status, education, social class, housing tenure, financial difficulties, smoking status, recent physical health consultation and activities of daily living impairment. The prevalence of CMD was higher in people not in paid employment for health reasons, but was not associated with non-employment for other reasons. Associations had been relatively stable in strength from 1993 to 2007 in those three cross-sectional nationally representative samples.
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Das-Munshi, Jayati; Lund, Crick; Mathews, Catherine; Clark, Charlotte; Rothon, Catherine; Stansfeld, Stephen
2016-01-01
Background South Africa is one of the most ‘unequal’ societies in the world. Despite apartheid ending more than 20 years ago, material inequalities remain interwoven with ethnic/racial inequalities. There is limited research on the prevalence/predictors of common mental disorders (CMD) among young people. Adolescence is a unique time-point during which intervention may lead to improved mental health and reduced social problems later. The study objective was to assess mental health disparities in a representative sample of adolescents growing up in South Africa. Methods Cross-sectional associations of race/ethnicity and material disadvantage with CMD and Post Traumatic Stress Disorder (PTSD) were assessed in a stratified random sample representative of school-attendees, aged 14–15 years, in a large metropolitan area of Cape Town. Validated instruments assessed mental disorders; these included: Harvard Trauma Questionnaire (PTSD); Short Moods and Feelings Questionnaire (depression); Zung self-rated anxiety scale (anxiety). Self-ascribed ethnicity was determined using procedures similar to the South African census and previous national surveys. Results Response rate was 88% (1034 of 1169 individuals). Adolescents experienced a high prevalence of depression (41%), anxiety (16%) and PTSD (21%). A gradient between material disadvantage and CMD/ PTSD was evident across all ethnic/racial groups. Respondents self-identifying as ‘black’ or ‘coloured’ were disadvantaged across most indicators. After adjusting for confounders, relative to white children, relative risk (RR) of CMD in black children was 2.27 (95% CI:1.24, 4.15) and for PTSD was RR: 2.21 (95% CI:1.73, 2.83). Relative risk of CMD was elevated in children self-identifying as ‘coloured’ (RR: 1.73, 95% CI:1.11, 2.70). Putative mediators (violence, racially motivated bullying, social support, self-esteem) partially accounted for differences in CMD and fully for PTSD. Conclusions Adolescent mental health inequalities in Cape Town are associated with material disadvantage and self-identification with historically disadvantaged groups. PMID:27139456
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Patel, Vikram; Kirkwood, Betty R; Pednekar, Sulochana; Pereira, Bernadette; Barros, Preetam; Fernandes, Janice; Datta, Jane; Pai, Reshma; Weiss, Helen; Mabey, David
2006-04-01
Gender disadvantage and reproductive health are major determinants of women's health in developing countries. To determine the association of factors indicative of gender disadvantage and reproductive health with the risk of common mental disorders (CMDs) in women. Cross-sectional survey from November 1, 2001, to June 15, 2003. A total of 3000 women randomly selected from a sampling frame of women aged 18 to 45 years in Goa; 2494 women participated. The primary outcome was the presence of a CMD, as defined by the Revised Clinical Interview Schedule. An interview and blood and vaginal/urine specimens were collected to ascertain risk factors. The prevalence of CMD was 6.6% (95% confidence interval [CI], 5.7%-7.6%). Mixed anxiety-depressive disorder was the most common diagnosis (64.8%). Factors independently associated with the risk for CMD were factors indicative of gender disadvantage, particularly sexual violence by the husband (odds ratio [OR], 2.3; 95% CI, 1.1-4.6), being widowed or separated (OR, 5.4; 95% CI, 1.0-30.0), having low autonomy in decision making (OR, 1.98; 95% CI, 1.2-3.2), and having low levels of support from one's family (OR, 2.2; 95% CI, 1.4-3.3); reproductive health factors, particularly gynecological complaints such as vaginal discharge (OR, 3.2; 95% CI, 2.2-4.8) and dyspareunia (OR, 2.5; 95% CI, 1.4-4.6); and factors indicative of severe economic difficulties, such as hunger (OR, 2.7; 95% CI, 1.6-4.6). There was no association between biological indicators (anemia and reproductive tract infections) and CMD. The clinical assessment of CMD in women must include exploration of violence and gender disadvantage. Gynecological symptoms may be somatic equivalents of CMD in women in Asian cultures.
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NASA Astrophysics Data System (ADS)
Stewart, B. W.; Capo, R. C.; Hedin, B. C.; Wallrich, I. L. R.; Hedin, R. S.
2016-12-01
Abandoned coal mine discharges are a serious threat to ground and surface waters due to their high metal content and often high acidity. However, these discharges represent a potential source of rare earth elements (REE), many of which are considered to be critical resources. Trace element data from 18 coal mine drainage (CMD) sites within the Appalachian Basin suggest CMD is enriched in total REE by 1-4 orders of magnitude relative to concentrations expected in unaffected surface or ground waters. When normalized to the North American Shale Composite (NASC), the discharges generally show a pattern of enrichment in the middle REE, including several identified as critical resources (Nd, Eu, Dy, Tb). In contrast, shale, sandstone and coal samples from Appalachian Basin coal-bearing units have concentrations and patterns similar to NASC, indicating that the REE in CMD are fractionated during interaction with rock in the mine pool. The highest total REE contents (up to 2800 mg/L) are found in low-pH discharges (acid mine drainage, or AMD). A precipitous drop in REE concentration in CMD with pH ≥6.6 suggests adsorption or precipitation of REE in the mine pool at circumneutral pH. Precipitated solids from 21 CMD active and passive treatment sites in the Appalachian Basin, including Fe oxy-hydroxides, Ca-Mg lime slurries, and Si- and Al-rich precipitates, are enriched in total REE content relative to the average CMD discharges by about four orders of magnitude. Similar REE trends in the discharges and precipitates, including MREE enrichment, suggest minimal fractionation of REE during precipitation; direct comparisons over multiple seasonal cycles are needed to confirm this. Although the data are limited, Al-rich precipitates generally have high REE concentrations, while those in iron oxy-hydroxides tend to be lower. Based on the area of mined coal in the Appalachian Basin, estimated infiltration rates, and the mean REE flux from discharges analyzed in this study and that of Cravotta and Brady (2015, Appl. Geochem. 62, 108-130), we estimate that coal mine drainage outflows in this region generate approximately 450 metric tons of dissolved REE per year, a portion of which could be targeted for resource recovery during CMD treatment.
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Hatch, S L; Gazard, B; Williams, D R; Frissa, S; Goodwin, L; Hotopf, M
2016-05-01
Few studies have examined discrimination and mental health in the UK, particularly by migrant status and in urban contexts with greater demographic diversity. This study aims to (1) describe the prevalence of discrimination experiences across multiple life domains; (2) to describe associations between discrimination experiences and common mental disorder (CMD); (3) to determine whether or not the relationship between discrimination and CMD varies by migrant status and ethnicity. Data on major, anticipated and everyday discrimination and CMD symptoms were collected from an ethnically diverse prospective sample of 1052 participants followed up from 2008 to 2013 in the South East London Community Health study, a population-based household survey. With few exceptions, discrimination was most prevalent among those in the Black Caribbean group. However, those in the White Other ethnic group had similar or greater reporting major and anticipated discrimination to Black or mixed ethnic minority groups. The effects of discrimination on CMD were most pronounced for individuals who had recently migrated to the UK, an ethnically heterogeneous group, and for Black and Mixed ethnic minority groups in partially adjusted models. Prior CMD accounted for differences between the Mixed and White British ethnic groups, but the strength of the association for the most recent migrant group and the Black ethnic groups remained two or more times greater than the reference groups. The strength of the relationship suggests a need for more consideration of migration status along with ethnicity in examining the impact of discrimination on mental disorder in community and clinical samples.
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NASA Astrophysics Data System (ADS)
Hossain, Jaker; Ohki, Tatsuya; Ichikawa, Koki; Fujiyama, Kazuhiko; Ueno, Keiji; Fujii, Yasuhiko; Hanajiri, Tatsuro; Shirai, Hajime
2016-03-01
Chemical mist deposition (CMD) of poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) was investigated in terms of cavitation frequency f, solvent, flow rate of nitrogen, substrate temperature Ts, and substrate dc bias Vs as variables for efficient PEDOT:PSS/crystalline silicon (c-Si) heterojunction solar cells. The high-speed-camera and differential mobility analysis characterizations revealed that the average size and flux of PEDOT:PSS mist depend on f, type of solvent, and Vs. Film deposition occurred when positive Vs was applied to the c-Si substrate at Ts of 30-40 °C, whereas no deposition of films occurred with negative Vs, implying that the film is deposited mainly from negatively charged mist. The uniform deposition of PEDOT:PSS films occurred on textured c-Si(100) substrates by adjusting Ts and Vs. The adhesion of CMD PEDOT:PSS film to c-Si was greatly enhanced by applying substrate dc bias Vs compared with that of spin-coated film. The CMD PEDOT:PSS/c-Si heterojunction solar cell devices on textured c-Si(100) in 2 × 2 cm2 exhibited a power conversion efficiency η of 11.0% with better uniformity of the solar cell parameters. Furthermore, η was increased to 12.5% by adding an AR coating layer of molybdenum oxide MoOx formed by CMD. These findings suggest that CMD with negatively charged mist has great potential for the uniform deposition of organic and inorganic materials on textured c-Si substrates by suitably adjusting Ts and Vs.
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Managerial Cognitive Moral Development and the Firm's Owners' Salience: Empirical Evidence
ERIC Educational Resources Information Center
Martynov, Aleksey; Logachev, Sergey
2016-01-01
In this paper, we study the agency relationship between the firm's owners and managers. We apply the theory of Cognitive Moral Development (CMD) to answer the question: What factors affect salience of the interests of the firm's owners to the managers? Using a sample of Russian managers, we found that higher levels of CMD weaken the relationship…
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Dose, Nynne; Michelsen, Marie Mide; Mygind, Naja Dam; Pena, Adam; Ellervik, Christina; Hansen, Peter R; Kanters, Jørgen K; Prescott, Eva; Kastrup, Jens; Gustafsson, Ida; Hansen, Henrik Steen
CMD could be the explanation of angina pectoris with no obstructive CAD and may cause ventricular repolarization changes. We compared T-wave morphology and QTc interval in women with angina pectoris with a control group as well as the associations with CMD. Women with angina pectoris and no obstructive coronary artery disease (n=138) and age-matched controls were compared in regard to QTc interval and morphology combination score (MCS) based on T-wave asymmetry, flatness and presence of T-wave notch. CMD was assessed as a coronary flow velocity reserve (CFVR) by transthoracic echocardiography. Women with angina pectoris had significantly longer QTc intervals (429±20ms) and increased MCS (IQR) (0.73 [0.64-0.80]) compared with the controls (419±20ms) and (0.63 [(0.53-0.73]), respectively (both p<0.001). CFVR was associated with longer QTc interval (p=0.02), but the association was attenuated after multivariable adjustment (p=0.08). This study suggests that women with angina pectoris have alterations in T-wave morphology as well as longer QTc interval compared with a reference population. CMD might be an explanation. Copyright © 2017 Elsevier Inc. All rights reserved.
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Brusseau, M.L.; Mainhagu, J.; Morrison, C.; Carroll, K.C.
2015-01-01
Vapor-phase multi-stage contaminant mass discharge (CMD) tests were conducted at three field sites to measure mass discharge associated with contaminant sources located in the vadose zone. The three sites represent the three primary stages along the soil vapor extraction (SVE) operations lifecycle- pre/initial-SVE, mid-lifecycle, and near-closure. A CMD of 32 g/d was obtained for a site at which soil vapor SVE has been in operation for approximately 6 years, and for which mass removal is currently in the asymptotic stage. The contaminant removal behavior exhibited for the vapor extractions conducted at this site suggests that there is unlikely to be a significant mass of non-vapor-phase contaminant (e.g., DNAPL, sorbed phase) remaining in the advective domains, and that most remaining mass is likely located in poorly accessible domains. Given the conditions for this site, this remaining mass is hypothesized to be associated with the low-permeability (and higher water saturation) region in the vicinity of the saturated zone and capillary fringe. A CMD of 25 g/d was obtained for a site wherein SVE has been in operation for several years but concentrations and mass-removal rates are still relatively high. A CMD of 270 g/d was obtained for a site for which there were no prior SVE operations. The behavior exhibited for the vapor extractions conducted at this site suggest that non-vapor-phase contaminant mass (e.g., DNAPL) may be present in the advective domains. Hence, the asymptotic conditions observed for this site most likely derive from a combination of rate-limited mass transfer from DNAPL (and sorbed) phases present in the advective domain as well as mass residing in lower-permeability (“non-advective”) regions. The CMD values obtained from the tests were used in conjunction with a recently developed vapor-discharge tool to evaluate the impact of the measured CMDs on groundwater quality. PMID:26047819
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Brusseau, M L; Mainhagu, J; Morrison, C; Carroll, K C
2015-08-01
Vapor-phase multi-stage contaminant mass discharge (CMD) tests were conducted at three field sites to measure mass discharge associated with contaminant sources located in the vadose zone. The three sites represent the three primary stages of the soil vapor extraction (SVE) operations lifecycle-pre/initial-SVE, mid-lifecycle, and near-closure. A CMD of 32g/d was obtained for a site at which soil vapor SVE has been in operation for approximately 6years, and for which mass removal is currently in the asymptotic stage. The contaminant removal behavior exhibited for the vapor extractions conducted at this site suggests that there is unlikely to be a significant mass of non-vapor-phase contaminant (e.g., DNAPL, sorbed phase) remaining in the advective domains, and that most remaining mass is likely located in poorly accessible domains. Given the conditions for this site, this remaining mass is hypothesized to be associated with the low-permeability (and higher water saturation) region in the vicinity of the saturated zone and capillary fringe. A CMD of 25g/d was obtained for a site wherein SVE has been in operation for several years but concentrations and mass-removal rates are still relatively high. A CMD of 270g/d was obtained for a site for which there were no prior SVE operations. The behavior exhibited for the vapor extractions conducted at this site suggest that non-vapor-phase contaminant mass (e.g., DNAPL) may be present in the advective domains. Hence, the asymptotic conditions observed for this site most likely derive from a combination of rate-limited mass transfer from DNAPL (and sorbed) phases present in the advective domain as well as mass residing in lower-permeability ("non-advective") regions. The CMD values obtained from the tests were used in conjunction with a recently developed vapor-discharge tool to evaluate the impact of the measured CMDs on groundwater quality. Copyright © 2015 Elsevier B.V. All rights reserved.
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Habtamu, Kassahun; Minaye, Abebaw; Zeleke, Waganesh A
2017-04-19
Ethiopian migrants to the Middle East and South Africa experience a range of problems at various stages of their migration including overwork, sleep deprivation, denial of food, emotional abuse, difficulty adapting to the host culture, salary denial, sexual abuse, labor exploitation, confiscation of their travel documents, confinement, denial of medication, lack of access to legal service and degrading attitude by employers, traffickers and smugglers. These experiences can be associated with different types of mental disorders. This study sought to determine the prevalence of common mental disorders (CMD) and socio-demographic and other migration related associated factors among Ethiopian migrant returnees from the Middle East and South Africa. A cross-sectional study was conducted using non-probability (i.e. purposive, availability and snowball) sampling techniques. Migrant returnees (n = 1036) were contacted individually at their homes in eight high prevalent immigrant returnee locations in Ethiopia. Common mental disorders were assessed using the self-reporting questionnaire (SRQ-20) and a structured questionnaire was employed to collect data on socio-demographic and migration related characteristics. Data were analyzed using descriptive statistics, univariate logistic regression, and multivariable logistic regression. The prevalence of CMD among migrant returnees was found to be 27.6%. Highly prevalent specific CMD symptoms included headaches, poor appetite, being tired, sleeping problems, and feeling unhappy or nervous. Being originally from Amhara and Oromia regions, being Christian, being divorced, not receiving salary on time, not being able to contact family, unable to prepare for domestic labor abroad, lack of cross- cultural awareness, and lack of knowledge and skills for work were all important risk factors for CMD. Migrants experienced adversities at different stages of their migration which are associated with psychological distress and even to long term mental illnesses. CMD symptoms were found to be prevalent among Ethiopian migrant returnees. As pre-migration factors are associated with CMD symptoms, pre-departure training could be useful to mitigate the risk factors. Creating and routinely arranging mental health interventions and rehabilitation services are advisable for returnees who are screened for, or diagnosed with, mental health problems.
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Hatch, Stephani L.; Woodhead, Charlotte; Frissa, Souci; Fear, Nicola T.; Verdecchia, Maria; Stewart, Robert; Reichenberg, Abraham; Morgan, Craig; Bebbington, Paul; McManus, Sally; Brugha, Traolach; Kankulu, Bwalya; Clark, Jennifer L.; Gazard, Billy; Medcalf, Robert; Hotopf, Matthew
2012-01-01
Background Reliance on national figures may be underestimating the extent of mental ill health in urban communities. This study demonstrates the necessity for local information on common mental disorder (CMD) and substance use by comparing data from the South East London Community Health (SELCoH) study with those from a national study, the 2007 English Adult Psychiatric Morbidity Study (APMS). Methodology/Principal Findings Data were used from two cross-sectional surveys, 1698 men and women residing in south London and 7403 men and women in England. The main outcome, CMD, was indicated by a score of 12 or above on the Revised Clinical Interview Schedule. Secondary outcomes included hazardous alcohol use and illicit drug use. SELCoH sample prevalence estimates of CMD were nearly twice that of the APMS England sample estimates. There was a four-fold greater proportion of depressive episode in the SELCoH sample than the APMS sample. The prevalence of hazardous alcohol use was higher in the national sample. Illicit drug use in the past year was higher in the SELCoH sample, with cannabis and cocaine the illicit drugs reported most frequently in both samples. In comparisons of the SELCoH sample with the APMS England sample and the APMS sample from the Greater London area in combined datasets, these differences remained after adjusting for socio-demographic and socioeconomic indicators for all outcomes. Conclusions/Significance Local information for estimating the prevalence of CMD and substance use is essential for surveillance and service planning. There were similarities in the demographic and socioeconomic factors related to CMD and substance use across samples. PMID:23251330
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Dodson, Erich K; Root, Heather T
2015-02-01
Community re-assembly following future disturbances will often occur under warmer and more moisture-limited conditions than when current communities assembled. Because the establishment stage is regularly the most sensitive to climate and competition, the trajectory of recovery from disturbance in a changing environment is uncertain, but has important consequences for future ecosystem functioning. To better understand how ongoing warming and rising moisture limitation may affect recovery, we studied native and exotic plant composition 11 years following complete stand-replacing wildfire in a dry coniferous forest spanning a large gradient in climatic moisture deficit (CMD) from warm and dry low elevation sites to relatively cool and moist higher elevations sites. We then projected future precipitation, temperature and CMD at our study locations for four scenarios selected to encompass a broad range of possible future conditions for the region. Native perennials dominated relatively cool and moist sites 11 years after wildfire, but were very sparse at the warmest and driest (high CMD) sites, particularly when combined with high topographic sun exposure. In contrast, exotic species (primarily annual grasses) were dominant or co-dominant at the warmest and driest sites, especially with high topographic sun exposure. All future scenarios projected increasing temperature and CMD in coming decades (e.g., from 4.5% to 29.5% higher CMD by the 2080's compared to the 1971-2000 average), even in scenarios where growing season (May-September) precipitation increased. These results suggest increasing temperatures and moisture limitation could facilitate longer term (over a decade) transitions toward exotic-dominated communities after severe wildfire when a suitable exotic seed source is present. © 2014 John Wiley & Sons Ltd.
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Tracing submarine groundwater discharge flux in Tolo Harbor, Hong Kong (China)
NASA Astrophysics Data System (ADS)
Liu, Yi; Jiao, Jiu Jimmy; Cheng, Ho Kwan
2018-02-01
Submarine groundwater discharge (SGD) is an important pathway for groundwater and associated chemicals to discharge to the sea. Groundwater levels monitored along a transect perpendicular to the shoreline are used to calculate SGD flux from the nearshore aquifer to Tolo Harbor, Hong Kong (China). The calculated SGD flux—recharge/discharge measured with Darcy's Law methods—agrees well with estimates based on geo-tracer techniques and seepage meter in Tolo Harbor during previous studies. The estimated freshwater SGD is 1.69-2.0 m2/d at the study site and 0.3 ± 0.04 cm/d for the whole of Tolo Harbor, which is comparable to the river discharge (0.25 ± 0.07 cm/d) and precipitation (0.45 ± 0.15 cm/d). The tide-driven SGD in the intertidal zone is 13.98-17.59 m2/d at the study site and 2.42 ± 0.56 cm/d for the whole of Tolo Harbor. The SGD occurring in the subtidal zone and the bottom of Tolo Harbor is 3.12 ± 4.63 cm/d. Fresh SGD accounts for 5% of the total SGD, while the rest ( 95%) is contributed by saline SGD driven by various forces. About 96% of the tide-driven SGD in the intertidal zone occurs in the ebbing tide period because the head difference between the groundwater level and sea level is great during this period. Tide-driven SGD in the spring tide is 1.2 times that during neap tide. The tidal fluctuation amplitude and tide-driven SGD in the intertidal zone are positively correlated to each other; thus, a spring neap variation of the tide-driven SGD is observed.
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Social support and common mental disorder among medical students.
Silva, Adriano Gonçalves; Cerqueira, Ana Teresa de Abreu Ramos; Lima, Maria Cristina Pereira
2014-01-01
Different kinds of psychological distress have been identified for students in the health field, especially in the medical school. To estimate the prevalence of mental suffering among medical students in the Southeastern Brazil and asses its association with social support. It is a cross-sectional study. Structured questionnaires were applied for students from the 1st up to the 6th years of the medical school of Universidade Estadual Paulista "Júlio de Mesquita Filho", assessing demographic variables related to aspects of graduation and adaptation to the city. Psychological suffering was defined as a common mental disorder (CMD) assessed by the Self Reporting Questionnaire (SRQ-20). Social support was assessed by the social support scale of the Medical Outcomes Study (MOS). The association between the outcome and explanatory variables was assessed by the χ2 test and Logistic Regression, for the multivariate analyses, using p < 0.05. The response rate was of 80.7%, with no differences between sample and the population regarding gender (p = 0.78). The average age was 22 years old (standard deviation - SD = 2.2), mainly women (58.2%) and students who were living with friends (62%). The prevalence of CMD was 44.9% (95%CI 40.2 - 49.6). After the multivariate analyses, the explanatory variables that were associated with CMD were: feeling rejected in the past year (p < 0.001), thinking about leaving medical school (p < 0.001) and "interaction" in the MOS scale (p = 0.002). The prevalence of CMD among medical students was high and insufficient social support was an important risk factor. Our findings suggest that interventions to improve social interaction among those students could be beneficial, decreasing the prevalence of CMD in this group.
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Norton, Joanna; Engberink, Agnès Oude; Gandubert, Catherine; Ritchie, Karen; Mann, Anthony; David, Michel; Capdevielle, Delphine
2017-08-01
Provide up-to-date detection rates for common mental disorders (CMD) and examine patient service-use since the Preferred Doctor scheme was introduced to France in 2005, with patients encouraged to register with and consult a family practitioner (FP) of their choice. Study of 1133 consecutive patients consulting 38 FPs in the Montpellier region, replicating a study performed before the scheme. Patients in the waiting room completed the self-report Patient Health Questionnaire (PHQ) and Client Service-Receipt Inventory with questions on registration with a Preferred Doctor and doctor-shopping. CMD was defined as reaching PHQ criteria for depression, somatoform, panic or anxiety disorder. For each patient, FPs completed a questionnaire capturing psychiatric caseness. 81.2% of patients were seeing their Preferred Doctor on the survey-day. Of those with a CMD, 52.6% were detected by the FP. This increased with CMD severity and comorbidity. Detected cases were more likely to be consulting their Preferred Doctor (84.7% versus 79.4% for non-detected cases, p = 0.05) rather than another FP. They declared more visits to psychiatrists (17.2% versus 6.7%, p = 0.002). There was no association with consultation frequency or doctor-shopping, which both declined between the two studies. The CMD detection rate is relatively high, with no increase compared to our previous study, despite a decline in doctor-shopping. An explanation is the same high proportion of patients visiting their usual FP on the survey-day at both periods, suggesting a limited impact of the scheme on care continuity. FP action taken highlights the importance of improving detection for providing care to patients with CMDs.
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Engberink, Agnès Oude; Gandubert, Catherine; Ritchie, Karen; Mann, Anthony; David, Michel; Capdevielle, Delphine
2017-01-01
Objective: Provide up-to-date detection rates for common mental disorders (CMD) and examine patient service-use since the Preferred Doctor scheme was introduced to France in 2005, with patients encouraged to register with and consult a family practitioner (FP) of their choice. Methods: Study of 1133 consecutive patients consulting 38 FPs in the Montpellier region, replicating a study performed before the scheme. Patients in the waiting room completed the self-report Patient Health Questionnaire (PHQ) and Client Service-Receipt Inventory with questions on registration with a Preferred Doctor and doctor-shopping. CMD was defined as reaching PHQ criteria for depression, somatoform, panic or anxiety disorder. For each patient, FPs completed a questionnaire capturing psychiatric caseness. Results: 81.2% of patients were seeing their Preferred Doctor on the survey-day. Of those with a CMD, 52.6% were detected by the FP. This increased with CMD severity and comorbidity. Detected cases were more likely to be consulting their Preferred Doctor (84.7% versus 79.4% for non-detected cases, p = 0.05) rather than another FP. They declared more visits to psychiatrists (17.2% versus 6.7%, p = 0.002). There was no association with consultation frequency or doctor-shopping, which both declined between the two studies. Conclusion: The CMD detection rate is relatively high, with no increase compared to our previous study, despite a decline in doctor-shopping. An explanation is the same high proportion of patients visiting their usual FP on the survey-day at both periods, suggesting a limited impact of the scheme on care continuity. FP action taken highlights the importance of improving detection for providing care to patients with CMDs. PMID:28107037
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Anderson, P J; Wilson, J D; Hiller, F C
1989-07-01
Accurate measurement of cigarette smoke particle size distribution is important for estimation of lung deposition. Most prior investigators have reported a mass median diameter (MMD) in the size range of 0.3 to 0.5 micron, with a small geometric standard deviation (GSD), indicating few ultrafine (less than 0.1 micron) particles. A few studies, however, have suggested the presence of ultrafine particles by reporting a smaller count median diameter (CMD). Part of this disparity may be due tot he inefficiency to previous sizing methods in measuring ultrafine size range, to evaluate size distribution of smoke from standard research cigarettes, commercial filter cigarettes, and from marijuana cigarettes with different delta 9-tetrahydrocannabinol contents. Four 35-cm3, 2-s puffs were generated at 60-s intervals, rapidly diluted, and passed through a charge neutralizer and into a 240-L chamber. Size distribution for six cigarettes of each type was measured, CMD and GSD were determined from a computer-generated log probability plot, and MMD was calculated. The size distribution parameters obtained were similar for all cigarettes tested, with an average CMD of 0.1 micron, a MMD of 0.38 micron, and a GSD of 2.0. The MMD found using the EAA is similar to that previously reported, but the CMD is distinctly smaller and the GSD larger, indicating the presence of many more ultrafine particles. These results may explain the disparity of CMD values found in existing data. Ultrafine particles are of toxicologic importance because their respiratory tract deposition is significantly higher than for particles 0.3 to 0.5 micron and because their large surface area facilitates adsorption and delivery of potentially toxic gases to the lung.
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2014-01-01
Background Although studies suggest the relevance of intimate partner violence (IPV) and other health-related social characteristics as risk factors for postpartum mental health, literature lacks evidence about how these are effectively connected. This study thus aims to explore how socio-economic position, maternal age, household and marital arrangements, general stressors, alcohol misuse and illicit drug abuse, and especially psychological and physical IPV relate in a framework leading to postpartum common mental disorder (CMD). Methods The study was carried out in five primary health care units of Rio de Janeiro, Brazil, and included 810 randomly selected mothers of children up to five postpartum months waiting for pediatric visits. The postulated pathways between exposures and outcome were based on literature evidence and were further examined using structural equation models. Results Direct pathways to postpartum CMD arose from a latent variable depicting socio-economic position, a general stressors score, and both IPV variables. Notably, the effect of psychological IPV on postpartum CMD ran partly through physical IPV. The effect of teenage pregnancy, conjugal instability and maternal burden apparently happens solely through substance use, be it alcohol misuse, illicit drug abuse or both in tandem. Moreover, the effect of the latter on CMD seems to be entirely mediated through both types of IPV. Conclusion Although the theoretical model underlying the analysis still requires in-depth detailing, results of this study may have shed some light on the role of both psychological and physical IPV as part of an intricate network of events leading to postpartum CMD. Health initiatives may want to make use of this knowledge when designing preventive and intervention approaches. PMID:24884951
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Laine, Hanna; Saastamoinen, Peppiina; Lahti, Jouni; Rahkonen, Ossi; Lahelma, Eero
2014-06-11
Common mental disorders (CMD) are prevalent in working populations and have adverse consequences for employee well-being and work ability, even leading to early retirement. Several studies report associations between psychosocial working conditions and CMD. However, there is a lack of longitudinal research within a broad framework of psychosocial working conditions and improvement in CMD. The aim of this study was to examine the associations between several psychosocial working conditions and deteriorating and improving CMD among ageing employees over a five-to-six-year follow-up period. The study is based on the Helsinki Health Study baseline survey in 2001-2002 and a follow-up in 2007 (N = 4340, response rate 83%) conducted among 40-60-year-old female and male employees. The General Health Questionnaire (GHQ-12) was used to measure common mental disorders. Psychosocial working conditions were measured in terms of job strain, organisational justice, work-family interface, social support and workplace bullying. The covariates included sociodemographic and health factors. Following adjustment for all the covariates, family-to-work (OR 1.41, 95% Cl 1.04-1.91) and work-to-family conflicts (OR 1.99, 95% Cl 1.42-2.78) and workplace bullying (OR 1.40, 95% Cl 1.09-1.79) were associated with deterioration, and family-to-work conflicts (OR 1.65, 95% Cl 1.66-2.34) and social support (OR 1.47, 95% Cl 1.07-2.00) with improvement in CMD. Adverse psychosocial working conditions contribute to poor mental health among employees. Preventing workplace bullying, promoting social support and achieving a better balance between work and family may help employees to maintain their mental health.
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NASA Astrophysics Data System (ADS)
Alves, D. R.; Alcock, C.; Allsman, R. A.; Axelrod, T. S.; Basu, A.; Becker, A. C.; Bennett, D. P.; Cook, K. H.; Drake, A. J.; Freeman, K. C.; Geha, M.; Griest, K.; King, L. J.; Lehner, M. J.; Marshall, S. L.; Minniti, D.; Peterson, B. A.; Popowski, P.; Pratt, M. R.; Quinn, P. J.; Rodgers, A. W.; Stubbs, C. W.; Sutherland, W.; Tomaney, A.; Vandehei, T.; Welch, D. L.; MACHO Collaboration
1998-12-01
We present a 9 million star color-magnitude diagram (9M CMD) of the Large Magellanic Cloud (LMC) bar. The 9M CMD reveals a complex superposition of different age and metallicity stellar populations. Young LMC stellar populations are prominent in the 9M CMD. Of these, the red and blue supergiants are potentially useful probes of the late stages of evolution in intermediate mass stars. Old LMC stellar populations are also evident in the 9M CMD. These are used to reconstruct the evolution of the LMC during cosmologically interesting epochs. We first build a plausible model for the old LMC populations consistent with features observed in the 9M CMD. We choose the 1.5 Gyr old cluster NGC 411 and the ancient globular cluster M3, with metal abundances of [Fe/H] = -0.7 and -1.5 dex respectively, as good representations of the giant branch and horizontal branch (HB) stars. The evolved asymptotic giant branch appears bimodal, which supports a model of two discrete older populations in the LMC field. We conclude the old populations in the LMC bar are likely a mix similar to NGC 411 and M3. Next, we infer the old and low metallicity LMC field population has a red HB morphology, which implies this population formed ~ 2 Gyr after the truly ancient LMC clusters formed. We find the surface density profile of this old LMC field population (traced by RRab variable stars) is exponential, favoring a disk-like rather than spheroidal distribution. We conclude the LMC disk formed ~ 10 Gyr ago, at the same time the Milky Way disk formed.
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Reichenheim, Michael Eduardo; Moraes, Claudia Leite; Lopes, Claudia Souza; Lobato, Gustavo
2014-05-05
Although studies suggest the relevance of intimate partner violence (IPV) and other health-related social characteristics as risk factors for postpartum mental health, literature lacks evidence about how these are effectively connected. This study thus aims to explore how socio-economic position, maternal age, household and marital arrangements, general stressors, alcohol misuse and illicit drug abuse, and especially psychological and physical IPV relate in a framework leading to postpartum common mental disorder (CMD). The study was carried out in five primary health care units of Rio de Janeiro, Brazil, and included 810 randomly selected mothers of children up to five postpartum months waiting for pediatric visits. The postulated pathways between exposures and outcome were based on literature evidence and were further examined using structural equation models. Direct pathways to postpartum CMD arose from a latent variable depicting socio-economic position, a general stressors score, and both IPV variables. Notably, the effect of psychological IPV on postpartum CMD ran partly through physical IPV. The effect of teenage pregnancy, conjugal instability and maternal burden apparently happens solely through substance use, be it alcohol misuse, illicit drug abuse or both in tandem. Moreover, the effect of the latter on CMD seems to be entirely mediated through both types of IPV. Although the theoretical model underlying the analysis still requires in-depth detailing, results of this study may have shed some light on the role of both psychological and physical IPV as part of an intricate network of events leading to postpartum CMD. Health initiatives may want to make use of this knowledge when designing preventive and intervention approaches.
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2014-01-01
Background Common mental disorders (CMD) are prevalent in working populations and have adverse consequences for employee well-being and work ability, even leading to early retirement. Several studies report associations between psychosocial working conditions and CMD. However, there is a lack of longitudinal research within a broad framework of psychosocial working conditions and improvement in CMD. The aim of this study was to examine the associations between several psychosocial working conditions and deteriorating and improving CMD among ageing employees over a five-to-six-year follow-up period. Methods The study is based on the Helsinki Health Study baseline survey in 2001–2002 and a follow-up in 2007 (N = 4340, response rate 83%) conducted among 40-60-year-old female and male employees. The General Health Questionnaire (GHQ-12) was used to measure common mental disorders. Psychosocial working conditions were measured in terms of job strain, organisational justice, work-family interface, social support and workplace bullying. The covariates included sociodemographic and health factors. Results Following adjustment for all the covariates, family-to-work (OR 1.41, 95% Cl 1.04-1.91) and work-to-family conflicts (OR 1.99, 95% Cl 1.42-2.78) and workplace bullying (OR 1.40, 95% Cl 1.09-1.79) were associated with deterioration, and family-to-work conflicts (OR 1.65, 95% Cl 1.66-2.34) and social support (OR 1.47, 95% Cl 1.07-2.00) with improvement in CMD. Conclusions Adverse psychosocial working conditions contribute to poor mental health among employees. Preventing workplace bullying, promoting social support and achieving a better balance between work and family may help employees to maintain their mental health. PMID:24916716
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Zapata-Martín Del Campo, Carlos Manuel; Martínez-Rosas, Martín; Guarner-Lans, Verónica
2018-05-14
Mechanisms controlling mitochondrial function, protein folding in the endoplasmic reticulum (ER) and nuclear processes such as telomere length and DNA repair may be subject to epigenetic cues that relate the genomic expression and environmental exposures in early stages of life. They may also be involved in the comorbid appearance of cardiometabolic (CMD) and neuropsychiatric disorders (NPD) during adulthood. Mitochondrial function and protein folding in the endoplasmic reticulum are associated with oxidative stress and elevated intracellular calcium levels and may also underlie the vulnerability for comorbid CMD and NPD. Mitochondria provide key metabolites such as nicotinamide adenine dinucleotide (NAD+), ATP, α-ketoglutarate and acetyl coenzyme A that are required for many transcriptional and epigenetic processes. They are also a source of free radicals. On the other hand, epigenetic markers in nuclear DNA determine mitochondrial biogenesis. The ER is the subcellular organelle in which secretory proteins are folded. Many environmental factors stop the ability of cells to properly fold proteins and modify post-translationally secretory and transmembrane proteins leading to endoplasmic reticulum stress and oxidative stress. ER functioning may be epigenetically determined. Chronic ER stress is emerging as a key contributor to a growing list of human diseases, including CMD and NPD. Telomere loss causes chromosomal fusion, activation of the control of DNA damage-responses, unstable genome and altered stem cell function, which may underlie the comorbidity of CMD and NPD. The length of telomeres is related to oxidative stress and may be epigenetically programmed. Pathways involved in DNA repair may be epigenetically programmed and may contribute to diseases. In this paper, we describe subcellular mechanisms that are determined by epigenetic markers and their possible relation to the development of increased susceptibility to develop CMD and NPD.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Kamai, Brittany L.; Stassun, Keivan G.; Vrba, Frederick J.
2014-08-01
We present new BVI{sub C} photometry for 350 Pleiades proper motion members with 9 < V ≲ 17. Importantly, our new catalog includes a large number of K- and early M-type stars, roughly doubling the number of low-mass stars with well-calibrated Johnson/Cousins photometry in this benchmark cluster. We combine our new photometry with existing photometry from the literature to define a purely empirical isochrone at Pleiades age (≈100 Myr) extending from V = 9 to 17. We use the empirical isochrone to identify 48 new probable binaries and 14 likely nonmembers. The photometrically identified single stars are compared against theirmore » expected positions in the color-magnitude diagram (CMD). At 100 Myr, the mid K and early M stars are predicted to lie above the zero-age main sequence (ZAMS) having not yet reached the ZAMS. We find in the B – V versus V CMD that mid K and early M dwarfs are instead displaced below (or blueward of) the ZAMS. Using the stars' previously reported rotation periods, we find a highly statistically significant correlation between rotation period and CMD displacement, in the sense that the more rapidly rotating stars have the largest displacements in the B – V CMD.« less
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[Stressful life events and common mental disorders: results of the Pro-Saude Study].
Lopes, Claudia S; Faerstein, Eduardo; Chor, Dóra
2003-01-01
This study investigates the association between stressful life events (SLE) and common mental disorders (CMD) among university employees in Rio de Janeiro, Brazil. Phase 1 sectional data from a cohort study (the Pro-Saude Study) were collected among 4,030 participants. A standardized self-administered questionnaire (General Health Questionnaire) assessed the presence of CMD during the previous two weeks, the occurrence of SLE in the previous 12 months, and socio-demographic characteristics. After adjustment for gender, age, income, and marital status, severe financial problems were associated with the greatest risk of CMD (OR = 2.6; 95%CI: 2.2-3.0), followed by physical aggression (OR = 2.1; 95%CI: 1.5-2.8), disruption of a love relationship (OR = 1.9; 95%CI: 1.6-2.3), forced change of residence (OR = 1.9; 95%CI: 1.5-2.4), serious disease (OR = 1.8; 95%CI: 1.5-2.1), hold-up or theft (OR = 1.5; 95%CI: 1.2-1.8), and hospitalization (OR = 1.4; 95%CI: 1.1-1.8). Results suggest that long-term effects of SLE should be investigated, as well as other potential modifying factors in the development and maintenance of CMD in order to support more effective mental health interventions.
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Is there a relationship between head posture and craniomandibular pain?
Visscher, C M; De Boer, W; Lobbezoo, F; Habets, L L M H; Naeije, M
2002-11-01
An often-suggested factor in the aetiology of craniomandibular disorders (CMD) is an anteroposition of the head. However, the results of clinical studies to the relationship between CMD and head posture are contradictory. Therefore, the first aim of this study was to determine differences in head posture between well-defined CMD pain patients with or without a painful cervical spine disorder and healthy controls. The second aim was to determine differences in head posture between myogenous and arthrogenous CMD pain patients and controls. Two hundred and fifty persons entered the study. From each person, a standardized oral history was taken and blind physical examinations of the masticatory system and of the neck were performed. The participants were only included into one of the subgroups when the presence or absence of their symptoms was confirmed by the results of the physical examination. Head posture was quantified using lateral photographs and a lateral radiograph of the head and the cervical spine. After correction for age and gender effects, no difference in head posture was found between any of the patient and non-patient groups (P > 0.27). Therefore, this study does not support the suggestion that painful craniomandibular disorders, with or without a painful cervical spine disorder, are related to head posture.
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Ultra-deep GEMINI Near-infrared Observations of the Bulge Globular Cluster NGC 6624.
NASA Astrophysics Data System (ADS)
Saracino, S.; Dalessandro, E.; Ferraro, F. R.; Geisler, D.; Mauro, F.; Lanzoni, B.; Origlia, L.; Miocchi, P.; Cohen, R. E.; Villanova, S.; Moni Bidin, C.
2016-11-01
We used ultra-deep J and K s images secured with the near-infrared (NIR) GSAOI camera assisted by the multi-conjugate adaptive optics system GeMS at the GEMINI South Telescope in Chile, to obtain a (K s , J - K s ) color-magnitude diagram (CMD) for the bulge globular cluster NGC 6624. We obtained the deepest and most accurate NIR CMD from the ground for this cluster, by reaching K s ˜ 21.5, approximately 8 mag below the horizontal branch level. The entire extension of the Main Sequence (MS) is nicely sampled and at K s ˜ 20 we detected the so-called MS “knee” in a purely NIR CMD. By taking advantage of the exquisite quality of the data, we estimated the absolute age of NGC 6624 (t age = 12.0 ± 0.5 Gyr), which turns out to be in good agreement with previous studies in the literature. We also analyzed the luminosity and mass functions of MS stars down to M ˜ 0.45 M⊙, finding evidence of a significant increase of low-mass stars at increasing distances from the cluster center. This is a clear signature of mass segregation, confirming that NGC 6624 is in an advanced stage of dynamical evolution. Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the National Research Council (Canada), CONICYT (Chile), the Australian Research Council (Australia), Ministério da Ciência, Tecnologia e Inovação (Brazil) and Ministerio de Ciencia, Tecnología e Innovación Productiva (Argentina). Based on observations gathered with ESO-VISTA telescope (program ID 179.B-2002).
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Common Mental Disorders at the Time of Deportation: A Survey at the Mexico-United States Border.
Bojorquez, Ietza; Aguilera, Rosa M; Ramírez, Jacobo; Cerecero, Diego; Mejía, Silvia
2015-12-01
Deportations from the Unites States (US) to Mexico increased substantially during the last decade. Considering deportation as a stressful event with potential consequences on mental health, we aimed to (1) estimate the prevalence of common mental disorders (CMD) among deported migrants; and (2) explore the association between migratory experience, social support and psychological variables, and CMD in this group. In repatriation points along the border, a probability sample of deportees responded to the Self Reporting Questionnaire (SRQ). The prevalence of CMD was 16.0% (95% CI 12.3, 20.6). There was a U-shaped association between time in the US and SRQ score. Times returned to Mexico, having a spouse in the US, number of persons in household, less social support, anxiety as a personality trait, and avoidant coping style were directly associated with SRQ score. Public health policies should address the need for mental health care among deported migrants.
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Nepomuceno, Bárbara Barbosa; Cardoso, Antonio Alan Vieira; Ximenes, Verônica Morais; Barros, João Paulo Pereira; Leite, Jáder Ferreira
2016-01-01
This article analyzes the relations between mental health and well-being in urban and rural contexts marked by poverty. The analysis takes as its basis a quantitative research conducted with 417 adult inhabitants of two communities, one rural and the other urban, in Northeastern Brazil. The data were constructed using questionnaires composed of sociodemographic data, the Personal Wellbeing Index and Self Report Questionnaire (SRQ-20) scales. We found significant differences between the inhabitants of the rural and urban communities regarding well-being and the prevalence of common mental disorders (CMD), with a higher average well-being score in the rural context; the urban sample had a higher average regarding the prevalence of CMD. The variable income significantly influenced the SRQ-20 average scores; the same was not observed with well-being scores. Besides, it was observed that there is a negative correlation with well-being and CMD.
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Penicillium simile sp. nov. revealed by morphological and phylogenetic analysis.
Davolos, Domenico; Pietrangeli, Biancamaria; Persiani, Anna Maria; Maggi, Oriana
2012-02-01
The morphology of three phenetically identical Penicillium isolates, collected from the bioaerosol in a restoration laboratory in Italy, displayed macro- and microscopic characteristics that were similar though not completely ascribable to Penicillium raistrickii. For this reason, a phylogenetic approach based on DNA sequencing analysis was performed to establish both the taxonomic status and the evolutionary relationships of these three peculiar isolates in relation to previously described species of the genus Penicillium. We used four nuclear loci (both rRNA and protein coding genes) that have previously proved useful for the molecular investigation of taxa belonging to the genus Penicillium at various evolutionary levels. The internal transcribed spacer region (ITS1-5.8S-ITS2), domains D1 and D2 of the 28S rDNA, a region of the tubulin beta chain gene (benA) and part of the calmodulin gene (cmd) were amplified by PCR and sequenced. Analysis of the rRNA genes and of the benA and cmd sequence data indicates the presence of three isogenic isolates belonging to a genetically distinct species of the genus Penicillium, here described and named Penicillium simile sp. nov. (ATCC MYA-4591(T) = CBS 129191(T)). This novel species is phylogenetically different from P. raistrickii and other related species of the genus Penicillium (e.g. Penicillium scabrosum), from which it can be distinguished on the basis of morphological trait analysis.
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What is muscular dystrophy? Forty years of progressive ignorance.
Dubowitz, V
2000-01-01
This lecture traces recent advances in knowledge of the muscular dystrophies, as well as their increasing complexity. They are described through the eyes of the author from his first exposure to and complete ignorance of the disease in the late 1950s, through the advent of modern techniques, to the molecular genetic revolution, with the recognition of individual genes and proteins for disorders within the muscular dystrophy umbrella. There initially seemed to be a logical sequence of linked membrane proteins from dystrophin in Duchenne and Becker dystrophy, through the dystrophin-associated glycoproteins (sarcoglycans) in some of the limb girdle muscular dystrophies (LGMD), to the extracellular matrix protein merosin (alpha-2 laminin) in congenital muscular dystrophy (CMD). The first spoke in the wheel came with the discovery of a calcium activated protease enzyme, calpain 3, in one form of LGMD, and subsequently another novel non-membrane protein, dysferlin, in another. There are currently at least eight distinct genetic forms of LGMD alone, and another eight separate genetic entities in the CMD group. This has highlighted our ignorance of the pathogenesis of the muscular dystrophies in relation to a diverse array of protein deficiencies. To compound things further, the X-linked and dominant forms of Emery-Dreifuss muscular dystrophy have recently been linked to emerin and lamin A/C, respectively, two proteins of the nuclear membrane, opening up yet another new ballpark of discovery.
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Cassava brown streak disease: historical timeline, current knowledge and future prospects.
Tomlinson, Katie R; Bailey, Andy M; Alicai, Titus; Seal, Sue; Foster, Gary D
2018-05-01
Cassava is the second most important staple food crop in terms of per capita calories consumed in Africa and holds potential for climate change adaptation. Unfortunately, productivity in East and Central Africa is severely constrained by two viral diseases: cassava mosaic disease (CMD) and cassava brown streak disease (CBSD). CBSD was first reported in 1936 from northeast Tanzania. For approximately 70 years, CBSD was restricted to coastal East Africa and so had a relatively low impact on food security compared with CMD. However, at the turn of the 21st century, CBSD re-emerged further inland, in areas around Lake Victoria, and it has since spread through many East and Central African countries, causing high yield losses and jeopardizing the food security of subsistence farmers. This recent re-emergence has attracted intense scientific interest, with studies shedding light on CBSD viral epidemiology, sequence diversity, host interactions and potential sources of resistance within the cassava genome. This review reflects on 80 years of CBSD research history (1936-2016) with a timeline of key events. We provide insights into current CBSD knowledge, management efforts and future prospects for improved understanding needed to underpin effective control and mitigation of impacts on food security. © 2017 The Authors. Molecular Plant Pathology published by British Society for Plant Pathology and John Wiley & Sons Ltd.
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Genetic map of the spinocerebellar ataxia type 2 (SCA2) region on chromosome 12
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nechiporuk, A.; Frederick, T.; Pulst, S.M.
1994-09-01
The autosomal dominant ataxias (SCAs) are a clinically and genetically heterogeneous group of neurodegenerative diseases characterized by progressive ataxia. At least four gene loci have been identified: SCA1 on chromosome (CHR) 6, SCA2 on CHR12, Machado-Joseph disease on CHR14, and SCA families that are not linked to any of the above loci. In addition, the gene causing dentato-rubro-pallido-luysian atrophy has been identified as an expanded CAG repeat on CHR 12p. As a necessary step in identifying the gene for SCA2, we now identified closer flanking markers. To do this we ordered microsatellite markers in the now identified closer flanking markers.more » To do this we ordered microsatellite markers in the region and then determined pairwise and multipoint lod scores between the markers and SCA2 in three large pedigrees with SCA. The following order was established with odds > 1,000:1 using six non-SCA pedigrees: D12S101-7.1cM-D12S58-0cM-IGF1-3.6cM-D12S78-1.4cM-D12S317-3.7cM-D12S84-0cM-D12S105-7.2cM-D12S79-7.0cM-PLA2. Using this ordered set of markers we examined linkage to SCA2 in three pedigrees of Italian, Austrian and French-Canadian descent. Pairwise linkage analysis resulted in significant positive lod scores for all markers. The highest pairwise lod score was obtained with D12S84/D12S105 (Z{sub max}=7.98, theta{sub max}=0.05). To further define the location of SCA2, we performed multipoint linkage analysis using the genetic map established above. The highest location score was obtained between D12S317 and D12S84/D12S105. A location of SCA2 between these loci was favored with odds > 100:1. These data likely narrow the SCA2 candidate region to approximately 3.7 cM. The relatively large large number of markers tightly linked to SCA2 will facilitate the assignment of additional SCA pedigrees to CHR12, and will help in the presymptomatic diagnosis of individuals in families with proven linkage to CHR12.« less
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Cravotta, C.A.
2008-01-01
Complete hydrochemical data are rarely reported for coal-mine discharges (CMD). This report summarizes major and trace-element concentrations and loadings for CMD at 140 abandoned mines in the Anthracite and Bituminous Coalfields of Pennsylvania. Clean-sampling and low-level analytical methods were used in 1999 to collect data that could be useful to determine potential environmental effects, remediation strategies, and quantities of valuable constituents. A subset of 10 sites was resampled in 2003 to analyze both the CMD and associated ochreous precipitates; the hydrochemical data were similar in 2003 and 1999. In 1999, the flow at the 140 CMD sites ranged from 0.028 to 2210 L s-1, with a median of 18.4 L s-1. The pH ranged from 2.7 to 7.3; concentrations (range in mg/L) of dissolved (0.45-??m pore-size filter) SO4 (34-2000), Fe (0.046-512), Mn (0.019-74), and Al (0.007-108) varied widely. Predominant metalloid elements were Si (2.7-31.3 mg L-1), B ( C > P = N = Se) were not elevated in the CMD samples compared to average river water or seawater. Compared to seawater, the CMD samples also were poor in halogens (Cl > Br > I > F), alkalies (Na > K > Li > Rb > Cs), most alkaline earths (Ca > Mg > Sr), and most metalloids but were enriched by two to four orders of magnitude with Fe, Al, Mn, Co, Be, Sc, Y and the lanthanide rare-earth elements, and one order of magnitude with Ni and Zn. The ochre samples collected at a subset of 10 sites in 2003 were dominantly goethite with minor ferrihydrite or lepidocrocite. None of the samples for this subset contained schwertmannite or was Al rich, but most contained minor aluminosilicate detritus. Compared to concentrations in global average shale, the ochres were rich in Fe, Ag, As and Au, but were poor in most other metals and rare earths. The ochres were not enriched compared to commercial ore deposits mined for Au or other valuable metals. Although similar to commercial Fe ores in composition, the ochres are dispersed and present in relatively small quantities at most sites. Nevertheless, the ochres could be valuable for use as pigment.
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Linnemann, Birgit; Kraft, Christiane; Roskos, Martin; Zgouras, Dimitrios; Lindhoff-Last, Edelgard
2012-06-01
Splanchnic vein thrombosis (SVT) is a typical manifestation of polycythaemia vera (PV) or essential thrombocythaemia (ET). The recently discovered JAK2V617F somatic mutation is closely associated with chronic myeloproliferative disease (CMD). We investigated whether thrombosis involving the inferior vena cava (IVC) is also related to the JAK2V617F mutation or CMD. Blood samples were obtained from 40 IVC thrombosis patients. Fifty-three patients with isolated lower extremity deep vein thrombosis (LE-DVT) and 20 SVT patients served as controls. The presence of the JAK2V617F mutation was assessed by real-time polymerase chain reaction (RT-PCR). The JAK2V617F allele was not detected in any of the IVC thrombosis patients but was detected in one patient (2%) with isolated LE-DVT. However, the mutation-carrying patient did not exhibit symptoms of CMD. Even after an observation period of 30months, the patient's complete blood cell count did not exhibit any pathology. In contrast, the JAK2V617F allele was detected in four patients with SVT (20%) and CMD. According to our data, there is no evidence that IVC thrombosis is associated with the JAK2V617F mutation or the presence of chronic myeloproliferative disease. Copyright © 2011 Elsevier Ltd. All rights reserved.
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Kilic, Özgür; Johnson, Urban; Kerkhoffs, Gino M M J; Rosier, Philippe; Gouttebarge, Vincent
2018-01-01
The study aim was to explore the association of physical and psychosocial stressors (severe injuries, surgeries, recent life events, social support) with one-season onset of symptoms of common mental disorders (CMDs) among European professional football referees. An observational prospective cohort study over a follow-up period of one season (2015-2016) was conducted among professional football referees from Belgium, Finland, France, Germany, Norway, Russia, Scotland and Sweden. Based on physical and psychosocial stressors as well as symptoms of CMD, an electronic questionnaire in English and French was set up and distributed by eight football federations involved. The prevalence of symptoms of CMD ranged from 5.9% for distress to 19.2% for eating disorders. A higher number of severe injuries and a lower degree of satisfaction about social support were significantly related to the occurrence of symptoms of CMD with an OR of 2.63 and an OR of 1.10, respectively. A higher number of severe injuries and a lower degree on satisfaction about social support were found to be significantly associated with the onset of symptoms of CMD among European professional football referees. Referees suffering from severe injuries were nearly three times more likely to report symptoms of anxiety and depression. Referees who reported a low satisfaction of social support were significantly more likely to report symptoms of eating disorder.
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A morphological novelty for feeding and sound production in the yellowtail clownfish.
Olivier, Damien; Frédérich, Bruno; Herrel, Anthony; Parmentier, Eric
2015-04-01
The yellowtail clownfish Amphiprion clarkii is able to close its mouth very quickly by means of the cerato-mandibular (c-md) ligament, a synapomorphic trait of Pomacentridae joining the hyoid bar to the medial part of the lower jaw. This fast closure induces tooth collision, thus producing sounds that the clownfish uses during agonistic behaviors. To investigate whether this rapid jaw movement is also used during feeding, we analyzed the kinematics of sound production and feeding. Sound production, feeding on live planktonic prey, and feeding on food attached to tweezers was filmed with a high-speed camera. Three kinds of kinematic patterns were detected and were associated with the two different types of food presented: one performed to catch planktonic prey (PP), and two (called B-1 and B-2) to bite attached food items. The kinematic pattern of B-2 is similar to that observed during sound production (SP) and the transection of the c-md ligament highlights that sound production and biting-2 motions are dependent on this morphological trait. Our data show that the c-md ligament in addition to its role in sound production allows duplication of the mouth-closing mechanism during feeding. This highlights the key role played by the c-md ligament in sound production and feeding on attached prey. J. Exp. Zool. 323A: 227-238, 2015. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
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Accretion-induced luminosity spreads in young clusters: evidence from stellar rotation
NASA Astrophysics Data System (ADS)
Littlefair, S. P.; Naylor, Tim; Mayne, N. J.; Saunders, Eric; Jeffries, R. D.
2011-05-01
We present an analysis of the rotation of young stars in the associations Cepheus OB3b, NGC 2264, 2362 and the Orion Nebula Cluster (ONC). We discover a correlation between rotation rate and position in a colour-magnitude diagram (CMD) such that stars which lie above an empirically determined median pre-main sequence rotate more rapidly than stars which lie below this sequence. The same correlation is seen, with a high degree of statistical significance, in each association studied here. If position within the CMD is interpreted as being due to genuine age spreads within a cluster, then the stars above the median pre-main sequence would be the youngest stars. This would in turn imply that the most rapidly rotating stars in an association are the youngest, and hence those with the largest moments of inertia and highest likelihood of ongoing accretion. Such a result does not fit naturally into the existing picture of angular momentum evolution in young stars, where the stars are braked effectively by their accretion discs until the disc disperses. Instead, we argue that, for a given association of young stars, position within the CMD is not primarily a function of age, but of accretion history. We show that this hypothesis could explain the correlation we observe between rotation rate and position within the CMD.
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von Renesse, Anja; Petkova, Mina V; Lützkendorf, Susanne; Heinemeyer, Jan; Gill, Esther; Hübner, Christoph; von Moers, Arpad; Stenzel, Werner; Schuelke, Markus
2014-04-01
Congenital muscular dystrophies (CMD) with hypoglycosylation of α-dystroglycan are clinically and genetically heterogeneous disorders that are often associated with brain malformations and eye defects. Presently, 16 proteins are known whose dysfunction impedes glycosylation of α-dystroglycan and leads to secondary dystroglycanopathy. To identify the cause of CMD with secondary merosin deficiency, hypomyelination and intellectual disability in two siblings from a consanguineous family. Autozygosity mapping followed by whole exome sequencing and immunochemistry were used to discover and verify a new genetic defect in two siblings with CMD. We identified a homozygous missense mutation (c.325C>T, p.Q109*) in protein O-mannosyl kinase (POMK) that encodes a glycosylation-specific kinase (SGK196) required for function of the dystroglycan complex. The protein was absent from skeletal muscle and skin fibroblasts of the patients. In patient muscle, β-dystroglycan was normally expressed at the sarcolemma, while α-dystroglycan failed to do so. Further, we detected co-localisation of POMK with desmin at the costameres in healthy muscle, and a substantial loss of desmin from the patient muscle. Homozygous truncating mutations in POMK lead to CMD with secondary merosin deficiency, hypomyelination and intellectual disability. Loss of desmin suggests that failure of proper α-dystroglycan glycosylation impedes the binding to extracellular matrix proteins and also affects the cytoskeleton.
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Gouttebarge, Vincent; Aoki, Haruhito; Lambert, Michael; Stewart, William; Kerkhoffs, Gino
2017-11-01
Recent reports suggest that exposure to repetitive concussions in sports is associated with an increased risk of symptoms of distress, anxiety and depression, sleep disturbance or substance abuse/dependence (typically referred as symptoms of common mental disorders[CMD]) and of later development of neurodegenerative disease, in particular chronic traumatic encephalopathy (CTE). The primary aim of this study was to explore the relationship between sports career-related concussions and the subsequent occurrence of symptoms of CMD among former male professional athletes retired from football (soccer), ice hockey and rugby (union). Cross-sectional analyses were performed on baseline electronic questionnaires from three prospective cohort studies among former male professional athletes retired from football (soccer), ice hockey and rugby (union). The number of confirmed concussions was examined through a single question, while symptoms of distress, anxiety and depression, sleep disturbance and adverse alcohol use were assessed using validated questionnaires. From 1,957 former professional athletes contacted, a total of 576 (29%) completed the questionnaire. Of these, 23% had not incurred a concussion during their career, 34% had two or three, 18% four or five, and 11% six or more concussions. The number of sports career-related concussions was a predictor for all outcome measures (β = 0.072-0.109; P ≤ 0.040). Specifically, former professional athletes who reported a history of four or five concussions were approximately 1.5 times more likely to report symptoms of CMD, rising to a two- to five-fold increase in those reporting a history of six or more sports career-related concussions. These data demonstrate an association between exposure to sports concussion and subsequent risk of symptoms of CMD in former professional athletes across a range of contact sports. Further work to explore the association between sports concussion and symptoms of CMD is required; in the meanwhile, strategies for effective risk reduction and improved management appear indicated.
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Roberts, Claire-Marie; Faull, Andrea L.; Tod, David
2016-01-01
Through the awareness-raising efforts of several high-profile current and former athletes, the issue of common mental disorders (CMD) in this population is gaining increasing attention from researchers and practitioners alike. Yet the prevalence is unclear and most likely, under-reported. Whilst the characteristics of the sporting environment may generate CMD within the athletic population, it also may exacerbate pre-existing conditions, and hence it is not surprising that sport psychology and sport science practitioners are anecdotally reporting increased incidences of athletes seeking support for CMD. In a population where there are many barriers to reporting and seeking help for CMD, due in part to the culture of the high performance sporting environment, anecdotal reports suggest that those athletes asking for help are approaching personnel who they are most comfortable talking to. In some cases, this may be a sport scientist, the sport psychologist or sport psychology consultant. Among personnel in the sporting domain, there is a perception that the sport psychologist or sport psychology consultant is best placed to assist athletes seeking assistance for CMD. However, sport psychology as a profession is split by two competing philosophical perspectives; one of which suggests that sport psychologists should work exclusively with athletes on performance enhancement, and the other views the athlete more holistically and accepts that their welfare may directly impact on their performance. To add further complication, the development of the profession of sport psychology varies widely between countries, meaning that practice in this field is not always clearly defined. This article examines case studies that illustrate the blurred lines in applied sport psychology practice, highlighting challenges with the process of referral in the U.K. athletic population. The article concludes with suggestions for ensuring the field of applied sport psychology is continually evolving and reconfiguring to ensure that it continues to meet the demands of its clients. PMID:27468273
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Bendixen, Roxanna M.; Butrum, Jocelyn; Jain, Mina S.; Parks, Rebecca; Hodsdon, Bonnie; Nichols, Carmel; Hsia, Michelle; Nelson, Leslie; Keller, Katherine C.; McGuire, Michelle; Elliott, Jeffrey S.; Linton, Melody M.; Arveson, Irene C.; Tounkara, Fatou; Vasavada, Ruhi; Harnett, Elizabeth; Punjabi, Monal; Donkervoort, Sandra; Dastgir, Jahannaz; Leach, Meganne E.; Rutkowski, Anne; Waite, Melissa; Collins, James; Bönnemann, Carsten G.; Meilleur, Katherine G.
2017-01-01
Purpose Congenital muscular dystrophy (CMD) comprises a rare group of genetic muscle diseases that present at birth or early during infancy. Two common subtypes of CMD are collagen VI-related muscular dystrophy (COL6-RD) and laminin alpha 2-related dystrophy (LAMA2-RD). Traditional outcome measures in CMD include gross motor and mobility assessments, yet significant motor declines underscore the need for valid upper extremity (UE) motor assessments as a clinical endpoint. This study validated a battery of UE measures in these two CMD subtypes for future clinical trials. Methods For this cross-sectional study, 42 participants were assessed over the same 2–5 day period at the National Institutes of Health Clinical Center (CC). All UE measures were correlated with the Motor Function Measure 32 (MFM32). The battery of UE assessments included the Jebsen Taylor Hand Function Test, Quality of Upper Extremity Skills Test (QUEST), hand held dynamometry, goniometry, and MyoSet Tools. Spearman Rho was used for correlations to the MFM32. Pearson was performed to correlate the Jebsen, QUEST, hand-held dynamometry, goniometry and the MyoSet Tools. Correlations were considered significant at the 0.01 level (2-tailed). Results Significant correlations were found between both the MFM32 and MFM Dimension 3 only (Distal Motor function) and the Jebsen, QUEST, MyoGrip and MyoPinch, elbow flexion/extension ROM and myometry. Additional correlations between the assessments are reported. Conclusions The Jebsen, the Grasp and Dissociated Movements domains of the QUEST, the MyoGrip and the MyoPinch tools, as well as elbow ROM and myometry were determined to be valid and feasible in this population, provided variation in test items, and assessed a range of difficulty in CMD. To move forward, it will be of utmost importance to determine whether these UE measures are reproducible and sensitive to change over time. PMID:28087121
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Tran, Thach Duc; Biggs, Beverley-Ann; Tran, Tuan; Casey, Gerard J.; Hanieh, Sarah; Simpson, Julie Anne; Dwyer, Terence; Fisher, Jane
2013-01-01
Objectives The aim of this study was to examine the relationships between psychological and social factors and late pregnancy IDA among pregnant women in rural Viet Nam. Methods Pregnant women from 50 randomly-selected communes within Ha Nam province were recruited and assessed at 12 - 20 weeks gestation (Wave 1, W1). They were followed up in the last trimester (Wave 2, W2). IDA was defined as Haemoglobin < 11 g/dL and serum ferritin < 15 ng/mL. Symptoms of Common Mental Disorders (CMD) were assessed by the Edinburgh Postnatal Depression Scale-Vietnam (EPDS-V). Persistent antenatal CMD was defined as having an EPDS-V score ≥ 4 in both W1 and W2. Hypothesis models were tested by Structural Equation Modeling analyses. Results A total of 378 women provided complete data at both W1 and W2. The incidence risk of IDA in the third trimester was 13.2% (95% confidence interval (CI): 9.8-16.7). Persistent CMD was found in 16.9% (95% CI: 13.1-20.7) pregnant women and predicted by intimate partner violence, fear of other family members, experience of childhood abuse, coincidental life adversity, and having a preference for the sex of the baby. There was a significant pathway from persistent CMD to IDA in late pregnancy via the length of time that iron supplements had been taken. Receiving advice to take iron supplements and higher household wealth index were indirectly related to lower risk of late pregnancy IDA. Early pregnancy IDA and being multi-parous also contributed to late pregnancy IDA. Conclusions Antenatal IDA and CMD are prevalent public health problems among women in Viet Nam. The link between them suggests that while direct recommendations to use iron supplements are important, the social factors associated with common mental disorders should be addressed in antenatal care in order to improve the health of pregnant women and their infants. PMID:24167605
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Tran, Thach Duc; Biggs, Beverley-Ann; Tran, Tuan; Casey, Gerard J; Hanieh, Sarah; Simpson, Julie Anne; Dwyer, Terence; Fisher, Jane
2013-01-01
The aim of this study was to examine the relationships between psychological and social factors and late pregnancy IDA among pregnant women in rural Viet Nam. Pregnant women from 50 randomly-selected communes within Ha Nam province were recruited and assessed at 12 - 20 weeks gestation (Wave 1, W1). They were followed up in the last trimester (Wave 2, W2). IDA was defined as Haemoglobin < 11 g/dL and serum ferritin < 15 ng/mL. Symptoms of Common Mental Disorders (CMD) were assessed by the Edinburgh Postnatal Depression Scale-Vietnam (EPDS-V). Persistent antenatal CMD was defined as having an EPDS-V score ≥ 4 in both W1 and W2. Hypothesis models were tested by Structural Equation Modeling analyses. A total of 378 women provided complete data at both W1 and W2. The incidence risk of IDA in the third trimester was 13.2% (95% confidence interval (CI): 9.8-16.7). Persistent CMD was found in 16.9% (95% CI: 13.1-20.7) pregnant women and predicted by intimate partner violence, fear of other family members, experience of childhood abuse, coincidental life adversity, and having a preference for the sex of the baby. There was a significant pathway from persistent CMD to IDA in late pregnancy via the length of time that iron supplements had been taken. Receiving advice to take iron supplements and higher household wealth index were indirectly related to lower risk of late pregnancy IDA. Early pregnancy IDA and being multi-parous also contributed to late pregnancy IDA. Antenatal IDA and CMD are prevalent public health problems among women in Viet Nam. The link between them suggests that while direct recommendations to use iron supplements are important, the social factors associated with common mental disorders should be addressed in antenatal care in order to improve the health of pregnant women and their infants.
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Evidence of Signs and Symptoms of Craniomandibular Disorders in Fibromyalgia Patients.
Corsalini, Massimo; Daniela, Di Venere; Biagio, Rapone; Gianluca, Stefanachi; Alessandra, Laforgia; Francesco, Pettini
2017-01-01
The purpose of this study is to highlight the evidence of signs and symptoms of craniomandibular disorders (CMD) in patients suffering from fibromyalgia. The study has been carried out from May 2011 to May 2015, recruiting a sample of fibromyalgia patients at the Department of Neurophysiopathology at the hospital Policlinico in Bari. Among the 150 examined patients, 60 of them have been diagnosed to suffer from fibromyalgia and 27 accepted to be investigated with a gnathologic examination at the Dental School at the University of Bari. 24 patients (88.9%) were women and 3 (11.1%) men; from 26 to 66 years old (average age, 39). 14 patients (51.9%) were affected by primary fibromyalgia, the remaining 13 (48.1%) by secondary fibromyalgia, mainly associated with hypothyroidism (29.6%). VAS average score was about 8 ± 1.85. The frequency of pain was daily in 15 patients (55.6%); twice a week in 10 patients (37.03%) and a few times a month in 2 patients (7.4%). 11 patients (40.7%) attributed the onset of fibromyalgia to a specific instigating event. In addition, from the gnathologic anamnesis, 11 patients (40,7%) reported a painful symptom in the head-neck region, especially in the frontal region, in the neck, in the masseter muscle and ATM. VAS average score was 3.4 ± 2.8, significantly lower than the one referring to the fibromyalgia pain. The gnathological examination found CMD signs and symptoms in 18 patients (66.7%). Concerning the prevalence of CMD, in type I fibromyalgia, myofascial pain was more frequent (5 patients), whereas in type II fibromyalgia, what was more frequent was a dislocation with reduction (3 patients). Based on clinic experience, we can affirm that some patients with CMD report pain in other regions. It is difficult to distinguish the CMD forms directly correlated to fibromyalgia from those engendered by parafunctional activities; hence the need is to resolve the fibromyalgia syndrome adopting a multidisciplinary approach.
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NASA Technical Reports Server (NTRS)
Uldomkesmalee, Suraphol; Suddarth, Steven C.
1997-01-01
VIGILANTE is an ultrafast smart sensor testbed for generic Automatic Target Recognition (ATR) applications with a series of capability demonstration focussed on cruise missile defense (CMD). VIGILANTE's sensor/processor architecture is based on next-generation UV/visible/IR sensors and a tera-operations per second sugar-cube processor, as well as supporting airborne vehicle. Excellent results of efficient ATR methodologies that use an eigenvectors/neural network combination and feature-based precision tracking have been demonstrated in the laboratory environment.
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Cravotta, Charles A.
2015-01-01
Watershed-scale monitoring, field aeration experiments, and geochemical equilibrium and kinetic modeling were conducted to evaluate interdependent changes in pH, dissolved CO2, O2, and Fe(II) concentrations that typically take place downstream of net-alkaline, circumneutral coal-mine drainage (CMD) outfalls and during aerobic treatment of such CMD. The kinetic modeling approach, using PHREEQC, accurately simulates observed variations in pH, Fe(II) oxidation, alkalinity consumption, and associated dissolved gas concentrations during transport downstream of the CMD outfalls (natural attenuation) and during 6-h batch aeration tests on the CMD using bubble diffusers (enhanced attenuation). The batch aeration experiments demonstrated that aeration promoted CO2 outgassing, thereby increasing pH and the rate of Fe(II) oxidation. The rate of Fe(II) oxidation was accurately estimated by the abiotic homogeneous oxidation rate law −d[Fe(II)]/dt = k1·[O2]·[H+]−2·[Fe(II)] that indicates an increase in pH by 1 unit at pH 5–8 and at constant dissolved O2 (DO) concentration results in a 100-fold increase in the rate of Fe(II) oxidation. Adjusting for sample temperature, a narrow range of values for the apparent homogeneous Fe(II) oxidation rate constant (k1′) of 0.5–1.7 times the reference value of k1 = 3 × 10−12 mol/L/min (for pH 5–8 and 20 °C), reported by Stumm and Morgan (1996), was indicated by the calibrated models for the 5-km stream reach below the CMD outfalls and the aerated CMD. The rates of CO2 outgassing and O2ingassing in the model were estimated with first-order asymptotic functions, whereby the driving force is the gradient of the dissolved gas concentration relative to equilibrium with the ambient atmosphere. Although the progressive increase in DO concentration to saturation could be accurately modeled as a kinetic function for the conditions evaluated, the simulation of DO as an instantaneous equilibrium process did not affect the model results for Fe(II) or pH. In contrast, the model results for pH and Fe(II) were sensitive to the CO2 mass transfer rate constant (kL,CO2a). The value of kL,CO2a estimated for the stream (0.010 min−1) was within the range for the batch aeration experiments (0–0.033 min−1). These results indicate that the abiotic homogeneous Fe(II) oxidation rate law, with adjustments for variations in temperature and CO2 outgassing rate, may be applied to predict changes in aqueous iron and pH for net-alkaline, ferruginous waters within a stream (natural conditions) or a CMD treatment system (engineered conditions).
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Craniomandibular Disorders and Mandibular Reference Position in Orthodontic Treatment
Bourzgui, Farid; Aghoutan, Hakima; Diouny, Samir
2013-01-01
The aim of this paper is to bring into focus the literature on the choice of the mandibular reference position in orthodontic treatment; of a particular reference to this paper is intercuspal position, centric relation position, or therapeutic position. To give a comprehensive account of the literature review on craniomandibular disorders (CMD), we have relied on books and articles using both Google Scholar and PubMed. Selection criteria included a combination of Mesh and type of article. Article classification was made by two authors, using the following structure outline: prevalence of craniomandibular disorders, its etiology and pathophysiology, occlusion and craniomandibular disorders, orthodontic treatment and CMD, and the mandibular reference position in orthodontics. An important conclusion that emerged from the present literature review is that CMD do not seem to be directly related to orthodontic treatment, and their appearance cannot be predicted or prevented by any means. Therefore, orthodontists must adopt a mandibular reference suitable to their patients and which best respects the balance existing in the stomatognathic system. PMID:24101929
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Craniometaphyseal dysplasia with obvious biochemical abnormality and rickets-like features.
Wu, Bo; Jiang, Yan; Wang, Ou; Li, Mei; Xing, Xiao-Ping; Xia, Wei-Bo
2016-05-01
Craniometaphyseal dysplasia (CMD) is a rare genetic disorder that is characterized by progressive sclerosis of the craniofacial bones and metaphyseal widening of long bones, and biochemical indexes were mostly normal. To further the understanding of the disease from a biochemical perspective, we reported a CMD case with obviously abnormal biochemical indexes. A 1-year-old boy was referred to our clinic. Biochemical test showed obviously increased alkaline phosphatase (ALP) and parathyroid hormone (PTH), mild hypocalcemia and hypophosphatemia. Moreover, significant elevated receptor activator of nuclear factor kappa-B ligand (RANKL) level, but normal β-C-terminal telopeptide of type I collagen (β-CTX) concentration were revealed. He was initially suspected of rickets, because the radiological examination also showed broadened epiphysis in his long bones. Supplementation with calcium and calcitriol alleviated biochemical abnormality. However, the patient gradually developed osteosclerosis which was inconformity with rickets. Considering that he was also presented with facial paralysis and nasal obstruction symptom, the diagnosis of craniometaphyseal dysplasia was suspected, and then was confirmed by the mutation analysis of ANKH of the proband and his family, which showed a de novo heterozygous mutation (C1124-1126delCCT) on exon 9. Our study revealed that obvious biochemical abnormality and rickets-like features might present as uncommon characteristics in CMD patients, and the calcium and calcitriol supplementation could alleviate biochemical abnormalities. Furthermore, although early osteoclast differentiation factor was excited in CMD patient, activity of osteoclast was still inert. Copyright © 2016. Published by Elsevier B.V.
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Johnson, Urban; Kerkhoffs, Gino M M J; Rosier, Philippe; Gouttebarge, Vincent
2018-01-01
Objectives The study aim was to explore the association of physical and psychosocial stressors (severe injuries, surgeries, recent life events, social support) with one-season onset of symptoms of common mental disorders (CMDs) among European professional football referees. Methods An observational prospective cohort study over a follow-up period of one season (2015–2016) was conducted among professional football referees from Belgium, Finland, France, Germany, Norway, Russia, Scotland and Sweden. Based on physical and psychosocial stressors as well as symptoms of CMD, an electronic questionnaire in English and French was set up and distributed by eight football federations involved. Results The prevalence of symptoms of CMD ranged from 5.9% for distress to 19.2% for eating disorders. A higher number of severe injuries and a lower degree of satisfaction about social support were significantly related to the occurrence of symptoms of CMD with an OR of 2.63 and an OR of 1.10, respectively. Conclusion A higher number of severe injuries and a lower degree on satisfaction about social support were found to be significantly associated with the onset of symptoms of CMD among European professional football referees. Referees suffering from severe injuries were nearly three times more likely to report symptoms of anxiety and depression. Referees who reported a low satisfaction of social support were significantly more likely to report symptoms of eating disorder. PMID:29629180
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Kang, Peter B.; Morrison, Leslie; Iannaccone, Susan T.; Graham, Robert J.; Bönnemann, Carsten G.; Rutkowski, Anne; Hornyak, Joseph; Wang, Ching H.; North, Kathryn; Oskoui, Maryam; Getchius, Thomas S.D.; Cox, Julie A.; Hagen, Erin E.; Gronseth, Gary; Griggs, Robert C.
2015-01-01
Objective: To delineate optimal diagnostic and therapeutic approaches to congenital muscular dystrophy (CMD) through a systematic review and analysis of the currently available literature. Methods: Relevant, peer-reviewed research articles were identified using a literature search of the MEDLINE, EMBASE, and Scopus databases. Diagnostic and therapeutic data from these articles were extracted and analyzed in accordance with the American Academy of Neurology classification of evidence schemes for diagnostic, prognostic, and therapeutic studies. Recommendations were linked to the strength of the evidence, other related literature, and general principles of care. Results: The geographic and ethnic backgrounds, clinical features, brain imaging studies, muscle imaging studies, and muscle biopsies of children with suspected CMD help predict subtype-specific diagnoses. Genetic testing can confirm some subtype-specific diagnoses, but not all causative genes for CMD have been described. Seizures and respiratory complications occur in specific subtypes. There is insufficient evidence to determine the efficacy of various treatment interventions to optimize respiratory, orthopedic, and nutritional outcomes, and more data are needed regarding complications. Recommendations: Multidisciplinary care by experienced teams is important for diagnosing and promoting the health of children with CMD. Accurate assessment of clinical presentations and genetic data will help in identifying the correct subtype-specific diagnosis in many cases. Multiorgan system complications occur frequently; surveillance and prompt interventions are likely to be beneficial for affected children. More research is needed to fill gaps in knowledge regarding this category of muscular dystrophies. PMID:25825463
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Thayer, J R; Rohrer, J S; Avdalovic, N; Gearing, R P
1998-02-15
High-pH anion exchange chromatography with pulsed amperometric detection (HPAEC/PAD) (1) is routinely used to separate neutral and charged oligosaccharides differing by branch, linkage, and positional isomerism. Oligosaccharides are eluted in 0.1 M NaOH with gradients of sodium acetate (up to 0.25 M). Analyses of HPAEC/PAD-purified oligosaccharides generally require neutralization and removal of eluent salts. To facilitate the process, we designed and produced a cation-exchange system to remove sodium ions (Na+) from the eluent after oligosaccharide detection [the Carbohydrate Membrane Desalter (CMD), with a volatile regenerant]. Exchange of >99.5% of eluent Na+ for hydronium ions (H3O+) within the CMD generates dilute acetic acid (removable by vacuum evaporation). The exchange process desalts up to 0.35 M Na+ at 1.0 ml/min. Oligosaccharides collected after on-line desalting, evaporated and resuspended in their original volume of deionized water contained < or = 350 muM residual Na+ when the eluting sodium concentration was 300 mM. This represents a desalting efficiency of >99.8%. Recovery of neutral and sialylated oligosaccharides under these conditions ranged from 75 to 100%. With the CMD system and postcollection evaporation, HPAEC/PAD can purify oligosaccharides ready for further characterization. As a proof test, oligosaccharides from a human monoclonal antibody were separated by HPAEC/PAD, desalted with the CMD system, dried, and analyzed by matrix-assisted laser desorption-ionization, time-of-flight mass spectrometry. Copyright 1998 Academic Press.
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Rahman, Syed; Alexanderson, Kristina; Jokinen, Jussi; Mittendorfer-Rutz, Ellenor
2014-01-01
Background Common mental disorders (CMD) have become one of the leading causes for disability pension (DP). Studies on predictors of adverse health outcome following DP are sparse. This study aimed to examine the association of different socio-demographic factors and health care consumption with subsequent suicidal behaviour among individuals on DP due to CMD. Method This is a population-based prospective cohort study based on register data. All individuals aged 18–64 years, living in Sweden on 31-Dec-2004 who in 2005 were on DP due to CMD (N = 46 745) were followed regarding suicide attempt and suicide (2006–10). Univariate and multivariate hazard ratios (HR) and 95% confidence intervals (CI) for suicidal behaviour were estimated by Cox regression. Results During the five-year follow-up, 1 046 (2.2%) and 210 (0.4%) individuals attempted and committed suicide, respectively. Multivariate analyses showed that young age (18–24 years) and low education predicted suicide attempt, while living alone was associated with both higher suicide attempt and suicide (range of HRs 1.23 to 1.68). Combined prescription of antidepressants with anxiolytics during 2005 and inpatient care due to mental diagnoses or suicide attempt (2001–05) were strongly associated with suicide attempt and suicide (range of HRs 1.3 to 4.9), while inpatient care due to somatic diagnoses and specialized outpatient care due to mental diagnoses during 2001–05 only predicted suicide attempt (HR 1.45; 95% CI: 1.3–1.7; HR 1.30; 95% CI: 1.1–1.7). Conclusions Along with socio-demographic factors, it is very important to consider type of previous healthcare use and medication history when designing further research or intervention aiming at individuals on DP due to CMD. Further research is warranted to investigate both characteristics of disability pension due to CMD, like duration, diagnoses and grade as well as mechanisms to subsequent suicidal behavior, taking potential gender differences into consideration. PMID:24869674
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Kofler, Mario; Schiefecker, Alois; Ferger, Boris; Beer, Ronny; Sohm, Florian; Broessner, Gregor; Hackl, Werner; Rhomberg, Paul; Lackner, Peter; Pfausler, Bettina; Thomé, Claudius; Schmutzhard, Erich; Helbok, Raimund
2015-12-01
Cerebral edema and delayed cerebral infarction (DCI) are common complications after aneurysmal subarachnoid hemorrhage (aSAH) and associated with poor functional outcome. Experimental data suggest that the amino acid taurine is released into the brain extracellular space secondary to cytotoxic edema and brain tissue hypoxia, and therefore may serve as a biomarker for secondary brain injury after aSAH. On the other hand, neuroprotective mechanisms of taurine treatment have been described in the experimental setting. We analyzed cerebral taurine levels using high-performance liquid chromatography in the brain extracellular fluid of 25 consecutive aSAH patients with multimodal neuromonitoring including cerebral microdialysis (CMD). Patient characteristics and clinical course were prospectively recorded. Associations with CMD-taurine levels were analyzed using generalized estimating equations with an autoregressive process to handle repeated observations within subjects. CMD-taurine levels were highest in the first days after aSAH (11.2 ± 3.2 µM/l) and significantly decreased over time (p < 0.001). Patients with brain edema on admission or during hospitalization (N = 20; 80 %) and patients developing DCI (N = 5; 20 %) had higher brain extracellular taurine levels compared to those without (Wald = 7.3, df = 1, p < 0.01; Wald = 10.1, df = 1, p = 0.001, respectively) even after adjusting for disease severity and CMD-probe location. There was no correlation between parenteral taurine supplementation and brain extracellular taurine (p = 0.6). Moreover, a significant correlation with brain extracellular glutamate (r = 0.82, p < 0.001), lactate (r = 0.56, p < 0.02), pyruvate (r = 0.39, p < 0.01), potassium (r = 0.37, p = 0.01), and lactate-to-pyruvate ratio (r = 0.24, p = 0.02) was found. Significantly higher CMD-taurine levels were found in patients with brain edema or DCI after aneurysmal subarachnoid hemorrhage. Its value as a potential biomarker deserves further investigation.
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Prady, Stephanie L; Pickett, Kate E; Gilbody, Simon; Petherick, Emily S; Mason, Dan; Sheldon, Trevor A; Wright, John
2016-04-12
Common mental disorders (CMD) such as anxiety and depression during the maternal period can cause significant morbidity to the mother in addition to disrupting biological, attachment and parenting processes that affect child development. Pharmacological treatment is a first-line option for moderate to severe episodes. Many women prescribed pharmacological treatments cease them during pregnancy but it is unclear to what extent non-pharmacological options are offered as replacement. There are also concerns that treatments offered may not be proportionate to need in minority ethnic groups, but few data exist on treatment disparities in the maternal period. We examined these questions in a multi-ethnic cohort of women with CMD living in Bradford, England before, during and up to one year after pregnancy. We searched the primary care records of women enrolled in the Born in Bradford cohort for diagnoses, symptoms, signs ('identification'), referrals for treatment, non-pharmacological and pharmacological treatment and monitoring ('treatment') related to CMD. Records were linked with maternity data to classify women identified with a CMD as treated prior to, and one year after, delivery. We examined rates and types of treatment during pregnancy, and analysed potential ethnic group differences using adjusted Poisson and multinomial logistic regression models. We analysed data on 2,234 women with indicators of CMD. Most women were discontinued from pharmacological treatment early in pregnancy, but this was accompanied by recorded access to non-drug treatments in only 15 % at the time of delivery. Fewer minority ethnic women accessed treatments compared to White British women despite minority ethnic women being 55-70 % more likely than White British women to have been identified with anxiety in their medical record. Very few women who discontinued pharmacological treatment early in their pregnancy were offered other non-pharmacological treatments as replacement, and most appeared to complete their pregnancy untreated. Further investigation is warranted to replicate the finding that minority ethnic women are more likely to be identified as being anxious or having anxiety and understand what causes the variation in access to treatments.
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The mental health of deployed UK maritime forces.
Whybrow, Dean; Jones, Norman; Evans, Charlotte; Minshall, Darren; Smith, Darren; Greenberg, Neil
2016-02-01
To establish the level of psychological symptoms and the risk factors for possible decreased mental health among deployed UK maritime forces. A survey was completed by deployed Royal Navy (RN) personnel which measured the prevalence of common mental disorder (CMD), post-traumatic stress disorder (PTSD) and potential alcohol misuse. Military and operational characteristics were also measured including exposure to potentially traumatic events, problems occurring at home during the deployment, unit cohesion, leadership and morale. Associations between variables of interest were identified using binary logistic regression to generate ORs and 95% CIs adjusted for a range of potential confounding variables. In total, 41.2% (n=572/1387) of respondents reported probable CMD, 7.8% (n=109/1389) probable PTSD and 17.4% (n=242/1387) potentially harmful alcohol use. Lower morale, cohesion, leadership and problems at home were associated with CMD; lower morale, leadership, problems at home and exposure to potentially traumatic events were associated with probable PTSD; working in ships with a smaller crew size was associated with potentially harmful alcohol use. CMD and PTSD were more frequently reported in the maritime environment than during recent land-based deployments. Rates of potentially harmful alcohol use have reduced but remain higher than the wider military. Experiencing problems at home and exposure to potentially traumatic events were associated with experiencing poorer mental health; higher morale, cohesion and better leadership with fewer psychological symptoms. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/
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Prototypical versus contemporary Mediterranean Diet.
Rizza, W; De Gara, L; Antonelli Incalzi, R; Pedone, C
2016-10-01
To investigate the evolution of the Mediterranean Diet (MD) in a delimited area of Southern Italy, by comparing the diet adopted 60-70 years ago (Prototypical Mediterranean Diet, PMD) with the contemporary one (Contemporary Mediterranean Diet, CMD), and to verify to what extent they fitted the recommendations of the Italian and the USDA dietary guidelines. We recruited a total of 106 participants, divided in two groups. PMD group included 52 women aged >80 years, with a good cognitive function and full independence in basic and instrumental activities of daily living. CMD group included 20 men and 34 women aged 50-60 years. Food intake was assessed by administering the EPIC food frequency questionnaire to each participant, and an additional survey to the PMD subjects only. Both PMD and CMD showed adequate intakes of macronutrients, although some deficiencies related to micronutrient requirements were evident. CMD showed a slightly greater use of animal products, processed and sugary foods, and higher intakes of simple sugars, animal proteins (49.6 vs 28.3 g/day), animal lipids (37.8 vs 20.1 g/day), saturated fats (25.0 vs 15.8 g/day) and cholesterol (305.0 vs 258.5 g/day). PMD showed many similarities to the original version of the MD in terms of macronutrients distribution and food choices. The documented evolution of the dietary habits over a 70 years timespan suggests that nowadays Mediterranean regions adhere less strictly to the original MD, although nutrients intakes are adequate to LARN and USDA recommendations. Copyright © 2016 European Society for Clinical Nutrition and Metabolism. Published by Elsevier Ltd. All rights reserved.
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Congenital Muscle Disease Study of Patient and Family Reported Medical Information
2017-05-05
Congenital Muscular Dystrophy (Including Unspecified/Undiagnosed); Dystroglycanopathy; Congenital Fiber Type Disproportion; Rigid Spine Muscular Dystrophy; Congenital Myopathy (Including Unspecified/Undiagnosed); Collagen VI CMD (Ullrich CMD, Intermediate, Bethlem Myopathy); Laminin Alpha 2 Related Congenital Muscular Dystrophy; LAMA2-CMD/Merosin Deficient/MDC1A; Walker-Warburg Syndrome; Muscle-Eye-Brain Disease; Fukuyama/Fukutin Related Muscular Dystrophy; Integrin Alpha 7 Deficiency; Integrin Alpha 9 Deficiency; LMNA-CMD/Lamin A/C/Laminopathy; SEPN1-Related Myopathy; Bethlem Myopathy; Actin Aggregation Myopathy; Cap Disease; Central Core Disease; Centronuclear Myopathy; Core Rod Myopathy; Hyaline Body Myopathy; Multiminicore Myopathy; Myotubular Myopathy; Nemaline Myopathy; Tubular Aggregate Myopathy; Zebra Body Myopathy; Reducing Body Myopathy; Spheroid Body Myopathy; LGMD1B (LMNA); LGMD1E (DES); LGMD2G (TCAP); LGMD2H (TRIM32); LGMD2I (FKRP); LGMD2J (TTN); LGMD2K (POMT1); LGMD2M (FKTN); LGMD2N (POMT2); LGMD2O (POMGnT1); LGMD2P (DAG1); LGMD2Q (PLEC1); LGMD2R (DES); LGMD2S (TRAPPC11); LGMD2T (GMPPB); LGMD2U (ISPD); LGMD2V (GAA); Ullrich Congenital Muscular Dystrophy; Titinopathy; Choline Kinase B Receptor; Emery-Dreifuss Muscular Dystrophy; RYR1 Related Myopathy; SYNE1/Nesprin Related Muscular Dystrophy; Telethonin Related Muscular Dystrophy (TCAP/Titin-Cap); Congenital Myasthenic Syndrome; Escobar Syndrome; Myofibrillar Myopathy; Malignant Hyperthermia; Alpha-Dystroglycan Related Muscular Dystrophy (DAG1, DPM1, DPM2, DPM3, FKRP, FKTN); Alpha-Dystroglycan Related Muscular Dystrophy (GAA, ISPD, LARGE, POMT1, POMT2, POMGnT1); Alpha-Dystroglycan Related Muscular Dystrophy (Unspecified/Undiagnosed/Other)
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Lagerveld, Suzanne E; Brenninkmeijer, Veerle; Blonk, Roland W B; Twisk, Jos; Schaufeli, Wilmar B
2017-05-01
To improve interventions that aim to promote return to work (RTW) of workers with common mental disorders (CMD), insight into modifiable predictors of RTW is needed. This study tested the predictive value of self-efficacy change for RTW in addition to preintervention levels of self-efficacy. RTW self-efficacy was measured 5 times within 9 months among 168 clients of a mental healthcare organisation who were on sick leave due to CMD. Self-efficacy parameters were modelled with multilevel analyses and added as predictors into a Cox regression analysis. Results showed that both high baseline self-efficacy and self-efficacy increase until full RTW were predictive of a shorter duration until full RTW. Both self-efficacy parameters remained significant predictors of RTW when controlled for several relevant covariates and within subgroups of employees with either high or low preintervention self-efficacy levels. This is the first study that demonstrated the prognostic value of self-efficacy change, over and above the influence of psychological symptoms, for RTW among employees with CMD. By showing that RTW self-efficacy increase predicted a shorter duration until full RTW, this study points to the relevance of enhancing RTW self-efficacy in occupational or mental health interventions for employees with CMD. Efforts to improve self-efficacy appear valuable both for people with relatively low and high baseline self-efficacy. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.
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Kang, Peter B; Morrison, Leslie; Iannaccone, Susan T; Graham, Robert J; Bönnemann, Carsten G; Rutkowski, Anne; Hornyak, Joseph; Wang, Ching H; North, Kathryn; Oskoui, Maryam; Getchius, Thomas S D; Cox, Julie A; Hagen, Erin E; Gronseth, Gary; Griggs, Robert C
2015-03-31
To delineate optimal diagnostic and therapeutic approaches to congenital muscular dystrophy (CMD) through a systematic review and analysis of the currently available literature. Relevant, peer-reviewed research articles were identified using a literature search of the MEDLINE, EMBASE, and Scopus databases. Diagnostic and therapeutic data from these articles were extracted and analyzed in accordance with the American Academy of Neurology classification of evidence schemes for diagnostic, prognostic, and therapeutic studies. Recommendations were linked to the strength of the evidence, other related literature, and general principles of care. The geographic and ethnic backgrounds, clinical features, brain imaging studies, muscle imaging studies, and muscle biopsies of children with suspected CMD help predict subtype-specific diagnoses. Genetic testing can confirm some subtype-specific diagnoses, but not all causative genes for CMD have been described. Seizures and respiratory complications occur in specific subtypes. There is insufficient evidence to determine the efficacy of various treatment interventions to optimize respiratory, orthopedic, and nutritional outcomes, and more data are needed regarding complications. Multidisciplinary care by experienced teams is important for diagnosing and promoting the health of children with CMD. Accurate assessment of clinical presentations and genetic data will help in identifying the correct subtype-specific diagnosis in many cases. Multiorgan system complications occur frequently; surveillance and prompt interventions are likely to be beneficial for affected children. More research is needed to fill gaps in knowledge regarding this category of muscular dystrophies. © 2015 American Academy of Neurology.
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Are We Correctly Measuring Star-Formation Rates?
NASA Astrophysics Data System (ADS)
McQuinn, Kristen B.; Skillman, Evan D.; Dolphin, Andrew E.; Mitchell, Noah P.
2017-01-01
Integrating our knowledge of star formation (SF) traced by observations at different wavelengths is essential for correctly interpreting and comparing SF activity in a variety of systems and environments. This study compares extinction-corrected, integrated ultraviolet (UV) emission from resolved galaxies with color-magnitude diagram (CMD) based star-formation rates (SFRs) derived from resolved stellar populations and CMD fitting techniques in 19 nearby starburst and post-starburst dwarf galaxies. The data sets are from the panchromatic Starburst Irregular Dwarf Survey (STARBIRDS) and include deep legacy GALEX UV imaging, Hubble Space Telescope optical imaging, and Spitzer MIPS imaging. For the majority of the sample, the integrated near-UV fluxes predicted from the CMD-based SFRs—using four different models—agree with the measured, extinction corrected, integrated near-UV fluxes from GALEX images, but the far-UV (FUV) predicted fluxes do not. Furthermore, we find a systematic deviation between the SFRs based on integrated FUV luminosities and existing scaling relations, and the SFRs based on the resolved stellar populations. This offset is not driven by different SF timescales, variations in SFRs, UV attenuation, nor stochastic effects. This first comparison between CMD-based SFRs and an integrated FUV emission SFR indicator suggests that the most likely cause of the discrepancy is the theoretical FUV-SFR calibration from stellar evolutionary libraries and/or stellar atmospheric models. We present an empirical calibration of the FUV-based SFR relation for dwarf galaxies, with uncertainties, which is ˜53% larger than previous relations. These results have signficant implications for measuring FUV-based SFRs of high-redshift galaxies.
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Siriwardhana, Chesmal; Adikari, Anushka; Pannala, Gayani; Roberts, Bayard; Siribaddana, Sisira; Abas, Melanie; Sumathipala, Athula; Stewart, Robert
2015-03-10
Longitudinal data are lacking on mental health trajectories following conflict resolution and return migration. COMRAID-R is a follow-up study of Muslims displaced by conflict from Northern Sri Lanka 20 years ago who are now beginning to return. Of 450 participants in displacement interviewed in 2011, 338 (75.1%) were re-interviewed a year later, and a supplementary random sample (n = 228) was drawn from return migrants with a comparable displacement history. Common mental disorder (CMD; Patient Health Questionnaire) and post-traumatic stress disorder (CIDI-subscale) were measured. A CMD prevalence of 18.8% (95%CI 15.2-22.5) at baseline had reduced to 8.6% (5.6-11.7) at follow-up in those remaining in displacement, and was 10.3% (6.5-14.1) in return migrants. PTSD prevalences were 2.4%, 0.3% and 1.6% respectively. We observed a substantial decrease in CMD prevalence in this population over a short period, which may reflect the prospect of return migration and associated optimism following conflict resolution.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Ivanov, V. L., E-mail: yacheslav-lvovich-ivanov@mail.ru; Akhmetshin, R. R.; Amirkhanov, A. N.
2016-03-15
We report preliminary results on the cross section of the process e{sup +}e{sup −} → φ(1020)η measured at 30 center-of-mass energy points in the range from 1.59 up to 2.0 GeV. Data analysis is based on the integrated luminosity of 22 pb{sup −1} collected with the CMD-3 detector in 2011–2012. The obtained cross section agrees with the BaBar measurement and has better statistical accuracy.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Parada, Javiera; Richer, Harvey; Heyl, Jeremy
Blue stragglers (BSS) are stars whose position in the color–magnitude diagram (CMD) places them above the main sequence (MS) turn-off (TO) point of a star cluster. Using data from the core of 47 Tuc in the ultraviolet (UV), we have identified various stellar populations in the CMD, and used their radial distributions to study the evolution and origin of BSS, and obtain a dynamical estimate of the mass of BSS systems. When we separate the BSS into two samples by their magnitude, we find that the bright BSS show a much more centrally concentrated radial distribution and thus higher massmore » estimate (over twice the TO mass for these BSS systems), suggesting an origin involving triple or multiple stellar systems. In contrast, the faint BSS are less concentrated, with a radial distribution similar to the MS binaries, pointing to the MS binaries as the likely progenitors of these BSS. Putting our data together with available photometric data in the visible and using MESA evolutionary models, we calculate the expected number of stars in each evolutionary stage for the normal evolution of stars and the number of stars coming from the evolution of BSS. The results indicate that BSS have a post-MS evolution comparable to that of a normal star of the same mass and a MS BSS lifetime of about 200–300 Myr. We also find that the excess population of asymptotic giant branch stars in 47 Tuc is due to evolved BSS.« less
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El Mhamdi, Sana; Ben Salah, Arwa; Bouanene, Ines; Hlaiem, Imen; Hadhri, Saloua; Maatouk, Wahiba; Soltani, Mohamed
2015-05-10
Repeat abortion is a public health concern favored by many obstetric and social factors. The purpose of our study was to identify associated factors to repeated abortion in the region of Monastir (Tunisia). Common mental disorders (CMD) such as anxiety and depression were also evaluated in women seeking voluntary repeated abortion. We carried out a cross sectional study between January and April 2013 in the Reproductive Health Center (RHC) of the region of Monastir in Tunisia (This study is part of a prospective design on mental disorders and intimate partner violence among women seeking abortions in the RHC). Among women referred to the RHC we selected those seeking voluntary abortion (medical or surgical method). Data on women's demographic characters, knowledge and practices about contraceptive methods and abortion were collected the abortion day via a structured questionnaire. Data about anxiety and depression status were evaluated during the post-abortal control visit at 3-4 weeks following pregnancy termination. Of the 500 interviewed women, 211 (42.2 %; CI95% [37.88 - 46.52]) were seeking repeated abortions. Multivariate analysis showed that increased age, lower level of women school education, single status, poor knowledge about birth control methods and history of conflict/abuse by a male partner, were uniquely associated with undergoing repeat compared with initial abortion. CMD were significantly higher in women undergoing second or subsequent abortion (51.1 %) single and lower educated women. Women relating a history of conflicts/abuse report more CMD than others (30.6 % vs 20.8 %). Health facilities providing abortion services need to pay more attention to women seeking repeat abortion. Further studies are needed to well establish the relation between the number of abortion and the occurrence and the severity of CMD.
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Mayston, Rosie; Patel, Vikram; Abas, Melanie; Korgaonkar, Priya; Paranjape, Ramesh; Rodrigues, Savio; Prince, Martin
2015-03-01
To investigate associations between background characteristics (psychosocial adversity, risk behaviours/perception of risk and HIV-related knowledge, perceptions and beliefs) and psychological and cognitive morbidity among people coming for testing for HIV/AIDS in Goa, India. Analysis of cross-sectional baseline data (plus HIV status) from a prospective cohort study. Participants were recruited at the time of coming for HIV testing. Consistent with associations found among general population samples, among our sample of 1934 participants, we found that indicators of psychosocial adversity were associated with CMD (common mental disorder - major depression, generalised anxiety and panic disorder) among people coming for testing for HIV. Similarly, perpetration of intimate partner violence was associated with AUD (alcohol use disorder). Two STI symptoms were associated with CMD, and sex with a non-primary partner was associated with AUD. Suboptimal knowledge about HIV transmission and prevention was associated with low cognitive test scores. In contrast with other studies, we found no evidence of any association between stigma and CMD. There was no evidence of modification of associations by HIV status. Among people coming for testing for HIV/AIDS in Goa, India, we found that CMD occurred in the context of social and economic stressors (violence, symptoms of STI, poor education and food insecurity) and AUD was associated with violence and risky sexual behaviour. Further research is necessary to understand the role of gender, stigma and social norms in determining the relationship between sexual and mental health. Understanding associations between these background characteristics and psychological morbidity may help inform the design of appropriate early interventions for depression among people newly diagnosed HIV/AIDS. © 2014 John Wiley & Sons Ltd.
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Sickness certification for common mental disorders and GP return-to-work advice.
Gabbay, Mark; Shiels, Chris; Hillage, Jim
2016-09-01
Aim To report the types and duration of sickness certification for different common mental disorders (CMDs) and the prevalence of GP advice aimed at returning the patient to work. In the United Kingdom, common mental health problems, such and depression and stress, have become the main reasons for patients requesting a sickness certificate to abstain from usual employment. Increasing attention is being paid to mental health and its impact on employability and work capacity in all parts of the welfare system. However, relatively little is known about the extent to which different mental health diagnoses impact upon sickness certification outcomes, and how the GP has used the new fit note (introduced in 2010) to support a return to work for patients with mental health diagnoses. Sickness certification data was collected from 68 UK-based general practices for a period of 12 months. Findings The study found a large part of all sickness absence certified by GPs was due to CMDs (29% of all sickness absence episodes). Females, younger patients and those living in deprived areas were more likely to receive a fit note for a CMD (compared with one for a physical health problem). The highest proportion of CMD fit notes were issued for 'stress'. However, sickness certification for depression contributed nearly half of all weeks certified for mental health problems. Only 7% of CMD fit notes included any 'may be fit' advice from the GP, with type of advice varying by mental health diagnostic category. Patients living in the most socially deprived neighbourhoods were less likely to receive 'may be fit' advice on their CMD fit notes.
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Tran, Thach Duc; Biggs, Beverley-Ann; Tran, Tuan; Simpson, Julie Anne; Hanieh, Sarah; Dwyer, Terence; Fisher, Jane
2013-01-01
The aim of this study was to examine the effects of antenatal exposure to iron deficiency anemia (IDA) and common mental disorders (CMD) on cognitive development of 6 months old infants in a developing country. A prospective population-based study in a rural province in Vietnam, which enrolled pregnant women at 12-20 weeks gestation and followed them up with their infants until six months postpartum. Criteria for IDA were Hb <11 g/dL and serum ferritin <15 ng/mL. CMD symptoms were assessed by the Edinburgh Postnatal Depression Scale-Vietnam validation. Infant cognitive development was assessed by Bayley Scales of Infant and Toddler Development, 3rd Ed. Path analyses were performed to determine the direct and indirect, partly or fully mediated, causal effects of the antenatal exposures. A total of 497 pregnant women were recruited, of those 378 women provided complete data which were included in the analyses. Statistically significant direct adverse effects of persistent antenatal IDA (estimated difference of -11.62 points; 95% CI -23.01 to -0.22) and antenatal CMD (-4.80 points; 95% CI: -9.40 to -0.20) on infant Bayley cognitive scores at six months were found. Higher birthweight, household wealth, and self-rated sufficient supply of breastmilk were associated with higher cognitive scores. Maternal age >30 years and primiparity had an indirect adverse effect on infants' Bayley cognitive scores. These findings suggest that antenatal IDA and CMD both have adverse effects on child cognitive development, which if unrecognized and unaddressed are likely to be lasting. It is crucial that both these risks are considered by policy makers, clinicians, and researchers seeking to improve child cognitive function in developing countries.
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Tran, Thach Duc; Biggs, Beverley-Ann; Tran, Tuan; Simpson, Julie Anne; Hanieh, Sarah; Dwyer, Terence; Fisher, Jane
2013-01-01
Objectives The aim of this study was to examine the effects of antenatal exposure to iron deficiency anemia (IDA) and common mental disorders (CMD) on cognitive development of 6 months old infants in a developing country. Methods A prospective population-based study in a rural province in Vietnam, which enrolled pregnant women at 12–20 weeks gestation and followed them up with their infants until six months postpartum. Criteria for IDA were Hb <11 g/dL and serum ferritin <15 ng/mL. CMD symptoms were assessed by the Edinburgh Postnatal Depression Scale-Vietnam validation. Infant cognitive development was assessed by Bayley Scales of Infant and Toddler Development, 3rd Ed. Path analyses were performed to determine the direct and indirect, partly or fully mediated, causal effects of the antenatal exposures. Results A total of 497 pregnant women were recruited, of those 378 women provided complete data which were included in the analyses. Statistically significant direct adverse effects of persistent antenatal IDA (estimated difference of −11.62 points; 95% CI −23.01 to −0.22) and antenatal CMD (−4.80 points; 95% CI: −9.40 to −0.20) on infant Bayley cognitive scores at six months were found. Higher birthweight, household wealth, and self-rated sufficient supply of breastmilk were associated with higher cognitive scores. Maternal age >30 years and primiparity had an indirect adverse effect on infants’ Bayley cognitive scores. Conclusions These findings suggest that antenatal IDA and CMD both have adverse effects on child cognitive development, which if unrecognized and unaddressed are likely to be lasting. It is crucial that both these risks are considered by policy makers, clinicians, and researchers seeking to improve child cognitive function in developing countries. PMID:24086390
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Abma, Femke I; van der Klink, Jac J L; Terwee, Caroline B; Amick, Benjamin C; Bültmann, Ute
2012-01-01
During the past decade, common mental disorders (CMD) have emerged as a major public and occupational health problem in many countries. Several instruments have been developed to measure the influence of health on functioning at work. To select appropriate instruments for use in occupational health practice and research, the measurement properties (eg, reliability, validity, responsiveness) must be evaluated. The objective of this study is to appraise critically and compare the measurement properties of self-reported health-related work-functioning instruments among workers with CMD. A systematic review was performed searching three electronic databases. Papers were included that: (i) mainly focused on the development and/or evaluation of the measurement properties of a self-reported health-related work-functioning instrument; (ii) were conducted in a CMD population; and (iii) were fulltext original papers. Quality appraisal was performed using the consensus-based standards for the selection of health status measurement instruments (COSMIN) checklist. Five papers evaluating measurement properties of five self-reported health-related work-functioning instruments in CMD populations were included. There is little evidence available for the measurement properties of the identified instruments in this population, mainly due to low methodological quality of the included studies. The available evidence on measurement properties is based on studies of poor-to-fair methodological quality. Information on a number of measurement properties, such as measurement error, content validity, and cross-cultural validity is still lacking. Therefore, no evidence-based decisions and recommendations can be made for the use of health-related work functioning instruments. Studies of high methodological quality are needed to properly assess the existing instruments' measurement properties.
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VizieR Online Data Catalog: VI photometry of Berkeley 66 (Guarnieri+ 1997)
NASA Astrophysics Data System (ADS)
Guarnieri, M. D.; Carraro, G.
1996-06-01
A colour magnitude diagram (CMD) extending to V=~19mag is given for 444 stars in the region of the galactic cluster Berkeley 66. The V and I photometry of a nearby field is also reported. This object appears very faint, highly contaminated by foreground stars and very reddened. The apparent distance modulus (m-M) and the colour excess EV-I are guessed to be 17.5 and 1.1, respectively, with an uncertainty of at least 30%. Adopting these values the comparison of the CMD with theoretical isochrones from the Padova group provides an age around 1.0Gyr. (1 data file).
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Design and test of the RHIC CMD10 abort kicker
DOE Office of Scientific and Technical Information (OSTI.GOV)
Hahn, H.; Blaskiewicz, M.; Drees, A.
2015-05-03
In recent RHIC operational runs, planned and unplanned pre-fire triggered beam aborts have been observed that resulted in quenches of SC main ring magnets, indicating a weakened magnet kick strength due to beam-induced ferrite heating. An improvement program was initiated to reduce the longitudinal coupling impedance with changes to the ferrite material and the eddy-current strip geometry. Results of the impedance measurements and of magnet heating tests with CMD10 ferrite up to 190°C are reported. All 10 abort kickers in the tunnel have been modified and were provided with a cooling system for the RUN 15.
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The role of physical and mental health multimorbidity in suicidal ideation.
Kavalidou, Katerina; Smith, Daniel J; O'Connor, Rory C
2017-02-01
Previous research has focused on the separate roles of mental illness and physical health conditions in suicide risk, with relatively few studies investigating the importance of physical and psychiatric disorder co-occurrence. We aimed to investigate whether suicidal ideation might be influenced by physical and mental ill-health multimorbidity. Data from the Adult Psychiatric Morbidity Survey of England were analysed. Participants who responded to the suicidal thoughts question were grouped into four distinct categories based on their health conditions (Common mental disorders (CMD) only, physical health conditions only, CMD/physical health multimorbidity and a control group with neither physical nor mental health conditions). Multinomial logistic regression analyses were conducted and odds ratios (OR) and 95% CIs are presented. In the fully adjusted model, both the multimorbidity and CMD-only groups were associated with higher levels of suicidal ideation relative to the control group. Secondary analyses of cross-sectional data. Although multimorbidity was associated with suicidal thoughts, it does not appear to elevate risk beyond the independent effects of common mental disorders or physical health problems. Primary care and mental health clinicians should consider assessment of suicidal ideation among patients with multimorbid physical/mental health conditions. Copyright © 2016 Elsevier B.V. All rights reserved.
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Rostami, R; Dehghani-Arani, F
2015-09-01
This study aimed to compare the effectiveness of neurofeedback (NFB) plus pharmacotherapy with pharmacotherapy alone, on addiction severity, mental health, and quality of life in crystal methamphetamine-dependent (CMD) patients. The study included 100 CMD patients undergoing a medical treatment who volunteered for this randomized controlled trial. After being evaluated by a battery of questionnaires that included addiction severity index questionnaire, Symptoms Check List 90 version, and World Health Organization Quality of Life, the participants were randomly assigned to an experimental or a control group. The experimental group received thirty 50-min sessions of NFB in addition to their usual medication over a 2-month period; meanwhile, the control group received only their usual medication. In accordance with this study's pre-test-post-test design, both study groups were evaluated again after completing their respective treatment regimens. Multivariate analysis of covariance showed the experimental group to have lower severity of addiction, better psychological health, and better quality of life in than the control group. The differences between the two groups were statistically significant. These finding suggest that NFB can be used to improve the effectiveness of treatment results in CMD patients.
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Chibanda, Dixon; Cowan, Frances M; Healy, Jessica L; Abas, Melanie; Lund, Crick
2015-07-01
To assess the effectiveness of structured psychological interventions against common mental disorders (CMD) in people living with HIV infection (PLWH), in low- and middle-income countries (LMIC). Systematic review of psychological interventions for CMD from LMIC for PLWH, with two-stage screening carried out independently by 2 authors. Of 190 studies, 5 met inclusion criteria. These were randomised-controlled trials based on the principles of cognitive behaviour therapy (CBT) and were effective in reducing CMD symptoms in PLWH. Follow-up of study participants ranged from 6 weeks to 12 months with multiple tools utilised to measure the primary outcome. Four studies showed a high risk of bias, while 1 study from Iran met low risk of bias in all 6 domains of the Cochrane risk of bias tool and all 22 items of the CONSORT instrument. There is a need for more robust and adequately powered studies to further explore CBT-based interventions in PLWH. Future studies should report on components of the psychological interventions, fidelity measurement and training, including supervision of delivering agents, particularly where lay health workers are the delivering agent. © 2015 John Wiley & Sons Ltd.
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[Motor function evaluation in merosin-deficient congenital muscular dystrophy children].
Rocco, Fernanda M; Luz, Fernanda H Gianini; Rossato, Alexsander Junquera; Fernandes, Antônio Carlos; Oliveira, Acary S B; Betetas, Javier Toledano; Zanoteli, Edmar
2005-06-01
Congenital muscular dystrophy (CMD) is a heterogeneous group of disorders characterized by early onset of hypotonia and weakness. Almost 50% of the cases are caused by primary deficiency of a protein named merosin (MD), and present a homogenous phenotype with a severe motor and respiratory involvement. Eleven children with clinical and histological diagnosis of CMD-MD, aged of 3 to 15 years, were studied using the manual muscle testing (Medical Research Council), goniometric analysis, motor ability and day life activities (Barthel index) scales, with the objective to characterize the main motor function limitations. The muscular groups most affected were cervical flexors, paravertebral and proximal portions of limbs. The muscular groups of upper limbs were as affected as the lower limbs, and the extensors were more affected than the flexors groups. All children had severe muscular retractions on the hip, knee and elbow. Other frequent deformities were scoliosis and equinus-varum feet. No children presented the motor ability to walk, stand up and crawl; and all of them were classified as dependents or semi-dependents in the day life activities scale. Our findings confirm the severe and diffuse involvement of skeletal muscle in CMD-MD patients, producing serious motor limitations and deformities.
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Tran, Thach D; Tran, Tuan; Simpson, Julie A; Tran, Ha T; Nguyen, Trang T; Hanieh, Sarah; Dwyer, Terence; Biggs, Beverley-Ann; Fisher, Jane
2014-01-08
Antenatal anaemia, iron deficiency and common mental disorders (CMD) are prevalent in low- and middle-income countries. The aim of this study was to examine the direct and indirect effects of antenatal exposures to these risks and infant motor development. A cohort of women who were pregnant with a single foetus and between 12 and 20 weeks pregnant in 50 randomly-selected rural communes in Ha Nam province was recruited. Participants provided data twice during pregnancy (early and late gestation) and twice after giving birth (8 weeks and 6 months postpartum). The Edinburgh Postnatal Depression Scale was used at all four data collection waves to detect CMD (score ≥ 4). Maternal anaemia (Hb < 11 g/dL) and iron deficiency (ferritin < 15 ng/mL) were evaluated at early and late gestation. Infants' motor development was assessed by the Bayley of Infant and Toddler Development Motor Scales (BSID-M) at the age of six months. Direct and indirect effects of the exposures on the outcome were examined with Path analysis. In total, 497 of 523 (97%) eligible pregnant women were recruited and 418 mother-infant pairs provided complete data and were included in the analyses. The prevalence of anaemia was 21.5% in early pregnancy and 24.4% in late pregnancy. There was 4.1% iron deficiency at early pregnancy and 48.2% at late pregnancy. Clinically significant symptoms of CMD were apparent among 40% women in early pregnancy and 28% in late pregnancy. There were direct adverse effects on infant BSID-M scores at 6 months of age due to antenatal anaemia in late pregnancy (an estimated mean reduction of 2.61 points, 95% Confidence Interval, CI, 0.57 to 4.65) and CMD in early pregnancy (7.13 points, 95% CI 3.13 to 11.13). Iron deficiency and anaemia in early pregnancy were indirectly related to the outcome via anaemia during late pregnancy. Antenatal anaemia, iron deficiency, and CMD have a negative impact on subsequent infant motor development. These findings highlight the need to improve the quality of antenatal care when developing interventions for pregnant women that aim to optimise early childhood development in low- and middle-income countries.
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Faconnage de la surface de nanoparticules pour la delivrance de genes
NASA Astrophysics Data System (ADS)
Fortier, Charles
Gene vectorization has become an essential tool in the field of biotechnology. It is also found at the heart of research and development of gene therapies, a specific goal of which is to deliver genetic material in the nuclei of target cells. As the DNA to be delivered is fragile, most vectorization techniques include the use of nanoobjects that are able to encapsulate and protect this delicate cargo. These nanoobjects also facilitate gene transport to the nuclei of target cells whereby its expression can occur. These nanovectors are made from varied materials that include polymers. Particularly, polyplexes form a class of nanovectors that derive from the complexation between DNA and a positively charged polymer. The works presented here are focused on the role of the interface between a model polyplex and the surrounding cellular and physiological environments during the process of gene delivery or transfection. More specifically, in the framework of oncology, systemic delivery has been investigated to enable polyplex accumulation in tumor tissue as well as in ensuing metastases. The stakes are twofold here: it is relevant to decorate polyplexes both with ligands that enable the specific targeting of cancer cells in order to deliver genes at the right place and with a complete surface coating enabling them to circulate more freely in the bloodstream while limiting their elimination by the mononuclear phagocyte system. In a first study, we set up a system to tether ligands at the surface of polyplexes. We based our works on the E/Kcoil tandem: two peptides that enable a stable, oriented and specific tethering between two entities by auto assembly in solution. On the one side, we chose a ligand: a chimeric protein corresponding to the Ecoil peptide fused with the epidermal growth factor (Ecoil-EGF); and on the other side, we engineered a Kcoil peptide-decorated polyplex. In that endeavor, a cationic polymer - branched polyethylenimine (bPEI) - was functionalized with a moiety reactive to the Kcoil peptide. Polyplexes prepared with this activated bPEI could then be decorated at their surface by the covalent grafting of Kcoil. This system enabled us to fine-tune the ligand surface density in order to study its influence on polyplex uptake by cancer-derived EGF receptor (EGFR)-over-expressing A431 cells. Thus, we evidenced a switch effect between the EGFR-specific polyplex uptake rate by A431 cells and the amount of ligand on polyplexes. Then, we carried out a second study that was focused on the electrostatic coating of polyplexes with carboxymethylated dextran (CMD). The objective was to draw relations between the coating structure - defined by the charge density and the molecular weight of the CMD used - and its function relative to the biological environment. We prepared and characterized a chemical library of 26 closely related CMDs by the controlled carboxymethylation of 4 dextrans differing by their molecular weight. A simple and robust electrostatic coating procedure was set up in order to carry out a systematic study of the CMD library. Each coated polyplex formulation was tested on decoupled relevant constituents of the physiological milieu: small ions, DNases, plasma proteins, red blood cells, and target cells. We observed monotonic trends between both parameters and DNA encapsulation. To our great surprise, those observations did not correlate with DNA protection against DNase challenging, the latter correlating with target cells reporter gene expression. Polyplex stability was evaluated at physiological salt concentration; the results of which indicated that both studied parameters had a jointed influence in preventing polyplex aggregation. At the surface of polyplexes, this influence translated in terms of steric and lateral stabilization rather than in terms of surface charge (zeta potential). Conversely, the latter turned out to be a strong predictor of the ability of coated polyplexes to prevent both opsonization and erythrocytes aggregation. Thus, we exposed the complementarity of several relevant interfacial characteristics for the use of polyplexes in vivo, whereby broadening our understanding of the tailoring of the surface of polyplexes with a hydrophilic polyanion. Next, we envisioned the design of a transfection agent comprising of the E/Kcoil system together with a cationic peptide (RRRRRHHHHHC or R5H5) directly grafted on a dextran backbone. This approach was developed in order to take advantage of the growing collection of Ecoil-tagged polypeptides that were being developed and characterized in our group: especially one derived from the vascular endothelial growth factor (Ecoil-VEGF), and the other from the endosomolytic peptide GALA (Ecoil-GALA). In that endeavor, two dextran-peptides conjugates were prepared and characterized: Dextran-R5H5 and Dextran-R5H5,-Kcoil. Their abilities to encapsulate DNA and to form nanoparticles were confirmed. Subsequently, in vitro transfection assays demonstrated no significant gain from controls: Dextran-R5H5 could transfect cells with no greater efficacy than that of linear PEI. We then equipped our polyplexes with Ecoil-GALA in order to facilitate endosomal escape; however we could not evidence any additional gain regarding that latter point or with respect to overall reporter gene expression. In another side study, we evaluated the utility of polyanions such as CMD in transient gene expression (TGE) for the production of r-proteins in bioreactors. We had previously observed that one of the beneficial effects of polyplex coating with CMD was related to the complexation of excess polycation, which had been linked to the cytotoxicity observed during polyplex-mediated transfection. In parallel, we confirmed that the direct use of coated polyplexes did reduce toxicity during transfection, albeit with decreased r-protein yield. We thus conjectured that the addition of polyanion after transfection could attenuate excess polycation-associated toxicity while maintaining high TGE yields, in order to increase the overall r-protein yield. A library of 8 varied polyanions was used in order to test this hypothesis. Although the delay before addition was explored along with the amount of polyanion, no reliable procedure could be brought out. The last study that we carried out dealt with DNA immunization of animals for the generation of antibodies. The hydrodynamic injection of naked plasmid DNA is currently being used in that endeavor for small mammals such as mice. This procedure is effective yet not efficient as it proves lethal for one in four animals in our facility. The direct use of PEI/DNA polyplexes is also limited for it proves even riskier for the animal. These two techniques feature a systemic injection that renders them hardly scalable to larger animals such as llamas, a particularly relevant species in the field of antibodies generation. We first took on setting up a lyophilisation procedure for our most promising coated polyplex formulation for further use in mice. Successful lyophilizing enabled us to prepare in advance polyplexes to be rehydrated in a highly concentrated yet isotonic fashion that was better adapted for systemic injection. We selected appropriate formulations based on the knowledge gained from the analysis of our CMD library. A first assay was carried out with polyplexes coated with CMD70-60, the most stable formulation that was found to comply with every criterion for systemic injection. Corresponding results indicated that no lethal side effect arose, however the resulting gene expression in mice was undetectable. We then carried out a second round of injections on the same mice cohort, with two less stable formulations: a CMD 40-30 coating that still complied with every physiological criterion was chosen for systemic injection; and a CMD40-03 coating that featured better in vitro transfection performances but did not otherwise comply with every physiological criterion was injected subcutaneously. The subcutaneous injection proved lethal to every animal, which suggests that our previous in vitro systematic analysis bears predictive power over in vivo performances.
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Final Report National Laboratory Professional Development Workshop for Underrepresented Participants
DOE Office of Scientific and Technical Information (OSTI.GOV)
Taylor, Valerie
The 2013 CMD-IT National Laboratories Professional Development Workshop for Underrepresented Participants (CMD-IT NLPDev 2013) was held at the Oak Ridge National Laboratory campus in Oak Ridge, TN. from June 13 - 14, 2013. Sponsored by the Department of Energy (DOE) Advanced Scientific Computing Research Program, the primary goal of these workshops is to provide information about career opportunities in computational science at the various national laboratories and to mentor the underrepresented participants through community building and expert presentations focused on career success. This second annual workshop offered sessions to facilitate career advancement and, in particular, the strategies and resources neededmore » to be successful at the national laboratories.« less
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Barrel calorimeter of the CMD-3 detector
DOE Office of Scientific and Technical Information (OSTI.GOV)
Shebalin, V. E., E-mail: V.E.Shebalin@inp.nsk.su; Anisenkov, A. V.; Aulchenko, V. M.
The structure of the barrel calorimeter of the CMD-3 detector is presented in this work. The procedure of energy calibration of the calorimeter and the method of photon energy restoration are described. The distinctive feature of this barrel calorimeter is its combined structure; it is composed of two coaxial subsystems: a liquid xenon calorimeter and a crystalline CsI calorimeter. The calorimeter spatial resolution of the photon conversion point is about 2 mm, which corresponds to an angular resolution of ∼6 mrad. The energy resolution of the calorimeter is about 8% for photons with energy of 200 MeV and 4% formore » photons with energy of 1 GeV.« less
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RHIC ABORT KICKER WITH REDUCED COUPLING IMPEDANCE.
DOE Office of Scientific and Technical Information (OSTI.GOV)
HAHN,H.; DAVINO,D.
2002-06-02
Kicker magnets typically represent the most important contributors to the transverse impedance budget of accelerators and storage rings. Methods of reducing the impedance value of the SNS extraction kicker presently under construction and, in view of a future performance upgrade, that of the RHIC abort kicker have been thoroughly studied at this laboratory. In this paper, the investigation of a potential improvement from using ferrite different from the BNL standard CMD5005 is reported. Permeability measurements of several ferrite types have been performed. Measurements on two kicker magnets using CMD5005 and C2050 suggest that the impedance of a magnet without externalmore » resistive damping, such as the RHIC abort kicker, would benefit.« less
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The Optical Green Valley Versus Mid-infrared Canyon in Compact Groups
NASA Technical Reports Server (NTRS)
Walker, Lisa May; Butterfield, Natalie; Johnson, Kelsey; Zucker, Catherine; Gallagher, Sarah; Konstantopoulos, Iraklis; Zabludoff, Ann; Hornschemeier, Ann E.; Tzanavaris, Panayiotis; Charlton, Jane C.
2013-01-01
Compact groups of galaxies provide conditions similar to those experienced by galaxies in the earlier universe. Recent work on compact groups has led to the discovery of a dearth of mid-infrared transition galaxies (MIRTGs) in Infrared Array Camera (3.6-8.0 micrometers) color space as well as at intermediate specific star formation rates. However, we find that in compact groups these MIRTGs have already transitioned to the optical ([g-r]) red sequence. We investigate the optical color-magnitude diagram (CMD) of 99 compact groups containing 348 galaxies and compare the optical CMD with mid-infrared (mid-IR) color space for compact group galaxies. Utilizing redshifts available from Sloan Digital Sky Survey, we identified new galaxy members for four groups. By combining optical and mid-IR data, we obtain information on both the dust and the stellar populations in compact group galaxies. We also compare with more isolated galaxies and galaxies in the Coma Cluster, which reveals that, similar to clusters, compact groups are dominated by optically red galaxies. While we find that compact group transition galaxies lie on the optical red sequence, LVL (Local Volume Legacy) + (plus) SINGS (Spitzer Infrared Nearby Galaxies Survey) mid-IR (infrared) transition galaxies span the range of optical colors. The dearth of mid-IR transition galaxies in compact groups may be due to a lack of moderately star-forming low mass galaxies; the relative lack of these galaxies could be due to their relatively small gravitational potential wells. This makes them more susceptible to this dynamic environment, thus causing them to more easily lose gas or be accreted by larger members.
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Gjesdal, Sturla; Holmaas, Tor Helge; Monstad, Karin; Hetlevik, Øystein
2016-01-01
Background. Challenges related to work are in focus when employed people with common mental disorders (CMDs) consult their GPs. Many become sickness certified and remain on sick leave over time. Objectives. To investigate the frequency of new CMD episodes among employed patients in Norwegian general practice and subsequent sickness certification. Methods. Using a national claims register, employed persons with a new episode of CMD were included. Sickness certification, sick leave over 16 days and length of absences were identified. Patient- and GP-related predictors for the different outcomes were assessed by means of logistic regression. Results. During 1 year 2.6% of employed men and 4.2% of employed women consulted their GP with a new episode of CMD. Forty-five percent were sickness certified, and 24 percent were absent over 16 days. Thirty-eight percent had depression and 19% acute stress reaction, which carried the highest risk for initial sickness certification, 75%, though not for prolonged absence. Men and older patients had lower risk for sickness certification, but higher risk for long-term absence. Conclusion. Better knowledge of factors at the workplace detrimental to mental health, and better treatment for depression and stress reactions might contribute to timely return of sickness absentees. PMID:27535329
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Bedogni, G; Grugni, G; Tringali, G; Marazzi, N; Sartorio, A
2015-09-01
Subjects with Prader-Willi syndrome (PWS) have a higher fat mass and a lower fat-free mass compared to subjects with essential obesity. However, few data are presently available on the segmental body composition (BC) of PWS subjects. To evaluate whether women with PWS and women with essential obesity, matched for age and percent body fat, differ in segmental fat distribution and surrogate markers of cardiometabolic disease (CMD). 35 women with PWS and 50 women with essential obesity were matched for age and percent body fat using coarsened exact matching. BC was measured by dual-energy X-ray absorptiometry. Oral glucose tolerance testing and measurements of cholesterol, triglycerides, C-reactive protein, and blood pressure were performed. Comparisons between PWS and obese women were performed using generalized linear models. Trunk fat was lower in PWS than in obese women on both absolute [-7.3 (95% confidence interval -9.4 to -5.2) kg] and relative [-4.1 (-6.9 to -1.4)% of body fat] grounds. PWS and obese women had similar surrogate markers of CMD, with the exception of HDL-cholesterol, which was higher in PWS women. Trunk fat is lower in obese women with PWS than in those with essential obesity. Surrogate markers of CMD are, however, mostly similar in the two groups.
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Reviewing Large LAMA2 Deletions and Duplications in Congenital Muscular Dystrophy Patients.
Oliveira, Jorge; Gonçalves, Ana; Oliveira, Márcia E; Fineza, Isabel; Pavanello, Rita C M; Vainzof, Mariz; Bronze-da-Rocha, Elsa; Santos, Rosário; Sousa, Mário
2014-01-01
Congenital muscular dystrophy (CMD) type 1A (MDC1A) is caused by recessive mutations in laminin-α2 (LAMA2) gene. Laminin-211, a heterotrimeric glycoprotein that contains the α2 chain, is crucial for muscle stability establishing a bond between the sarcolemma and the extracellular matrix. More than 215 mutations are listed in the locus specific database (LSDB) for LAMA2 gene (May 2014). A limited number of large deletions/duplications have been reported in LAMA2. Our main objective was the identification of additional large rearrangements in LAMA2 found in CMD patients and a systematic review of cases in the literature and LSDB. In four of the fifty-two patients studied over the last 10 years, only one heterozygous mutation was identified, after sequencing and screening for a frequent LAMA2 deletion. Initial screening of large mutations was performed by multiplex ligation-dependent probe application (MLPA). Further characterization implied several techniques: long-range PCR, cDNA and Southern-blot analysis. Three novel large deletions in LAMA2 and the first pathogenic large duplication were successfully identified, allowing a definitive molecular diagnosis, carrier screening and prenatal diagnosis. A total of fifteen deletions and two duplications previously reported were also reviewed. Two possible mutational "hotspots" for deletions may exist, the first encompassing exons 3 and 4 and second in the 3' region (exons 56 to 65) of LAMA2. Our findings show that this type of mutation is fairly frequent (18.4% of mutated alleles) and is underestimated in the literature. It is important to include the screening of large deletions/duplications as part of the genetic diagnosis strategy.
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Migraine headaches and mood/anxiety disorders in the ELSA Brazil.
Goulart, Alessandra C; Santos, Itamar S; Brunoni, André R; Nunes, Maria Angélica; Passos, Valéria M; Griep, Rosane H; Lotufo, Paulo A; Benseñor, Isabela M
2014-09-01
To describe the relationship between mood/anxiety disorders and migraine headaches emphasizing the frequency of episodes based in a cross-sectional analysis in the Brazilian Longitudinal Study of Adult Health. It has been suggested that frequency of migraine headaches can be directly associated with the presence of psychiatric disorders. Migraine headaches (International Headache Society criteria) was classified as <1×/month, 1×/month-1×/week, 2-6×/week, and daily. Psychiatric disorders using the Clinical Interview Schedule - Revised were classified in 6 categories: common mental (CMD), major depressive (MDD), generalized anxiety (GAD), panic, obsessive-compulsive (OCD), and mixed anxiety and depressive (MADD) disorders. We performed multivariate logistic models adjusted for age, race, education, marital status, income, and use of selective serotonin reuptake inhibitors. In our sample, 1261 presented definite migraine and 10,531 without migraine headaches (reference). Our main result was an increase in the strength of association between migraine and MDD as frequency of migraine increased for all sample: odds ratio of 2.14 (95% confidence interval [CI] 1.33-3.43) for <1 episode of migraine/month to 6.94 (95% CI 4.20-11.49) for daily headaches for all sample. Significant associations with migraine were also found for GAD, OCD, MADD, and CMD for total sample: MDD, GAD, OCD, MADD, and CMD for women, and MADD and CMD for men. Among men with daily migraine complaint, we found a significant association between migraine and OCD after correction for multiple comparisons (odds ratio 29.86 [95% CI 4.66-191.43]). Analyzing probable and definite migraine cases together, we replicated the findings in a lower magnitude. The increase in migraine frequency was associated with progressively higher frequencies of having mood/anxiety disorders in all samples suggesting for some psychiatric disorders a likely dose-response effect especially for women. © 2014 American Headache Society.
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Amare, A T; Schubert, K O; Klingler-Hoffmann, M; Cohen-Woods, S; Baune, B T
2017-01-01
Meta-analyses of genome-wide association studies (meta-GWASs) and candidate gene studies have identified genetic variants associated with cardiovascular diseases, metabolic diseases and mood disorders. Although previous efforts were successful for individual disease conditions (single disease), limited information exists on shared genetic risk between these disorders. This article presents a detailed review and analysis of cardiometabolic diseases risk (CMD-R) genes that are also associated with mood disorders. First, we reviewed meta-GWASs published until January 2016, for the diseases ‘type 2 diabetes, coronary artery disease, hypertension’ and/or for the risk factors ‘blood pressure, obesity, plasma lipid levels, insulin and glucose related traits’. We then searched the literature for published associations of these CMD-R genes with mood disorders. We considered studies that reported a significant association of at least one of the CMD-R genes and ‘depression’ or ‘depressive disorder’ or ‘depressive symptoms’ or ‘bipolar disorder’ or ‘lithium treatment response in bipolar disorder’, or ‘serotonin reuptake inhibitors treatment response in major depression’. Our review revealed 24 potential pleiotropic genes that are likely to be shared between mood disorders and CMD-Rs. These genes include MTHFR, CACNA1D, CACNB2, GNAS, ADRB1, NCAN, REST, FTO, POMC, BDNF, CREB, ITIH4, LEP, GSK3B, SLC18A1, TLR4, PPP1R1B, APOE, CRY2, HTR1A, ADRA2A, TCF7L2, MTNR1B and IGF1. A pathway analysis of these genes revealed significant pathways: corticotrophin-releasing hormone signaling, AMPK signaling, cAMP-mediated or G-protein coupled receptor signaling, axonal guidance signaling, serotonin or dopamine receptors signaling, dopamine-DARPP32 feedback in cAMP signaling, circadian rhythm signaling and leptin signaling. Our review provides insights into the shared biological mechanisms of mood disorders and cardiometabolic diseases. PMID:28117839
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Volker, Daniëlle; Vlasveld, Moniek C; Anema, Johannes R; Beekman, Aartjan Tf; Roijen, Leona Hakkaart-van; Brouwers, Evelien Pm; van Lomwel, A Gijsbert C; van der Feltz-Cornelis, Christina M
2013-01-01
Common mental disorders (CMD) have a major impact on both society and individual workers, so return to work (RTW) is an important issue. In The Netherlands, the occupational physician plays a central role in the guidance of sick-listed workers with respect to RTW. Evidence-based guidelines are available, but seem not to be effective in improving RTW in people with CMD. An intervention supporting the occupational physician in guidance of sick-listed workers combined with specific guidance regarding RTW is needed. A blended E-health module embedded in collaborative occupational health care is now available, and comprises a decision aid supporting the occupational physician and an E-health module, Return@Work, to support sick-listed workers in the RTW process. The cost-effectiveness of this intervention will be evaluated in this study and compared with that of care as usual. This study is a two-armed cluster randomized controlled trial, with randomization done at the level of occupational physicians. Two hundred workers with CMD on sickness absence for 4-26 weeks will be included in the study. Workers whose occupational physician is allocated to the intervention group will receive the collaborative occupational health care intervention. Occupational physicians allocated to the care as usual group will give conventional sickness guidance. Follow-up assessments will be done at 3, 6, 9, and 12 months after baseline. The primary outcome is duration until RTW. The secondary outcome is severity of symptoms of CMD. An economic evaluation will be performed as part of this trial. It is hypothesized that collaborative occupational health care intervention will be more (cost)-effective than care as usual. This intervention is innovative in its combination of a decision aid by email sent to the occupational physician and an E-health module aimed at RTW for the sick-listed worker.
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2014-01-01
Background Successful linkage to care is increasingly recognised as a potentially important factor in determining the success of Antiretroviral Therapy treatment programmes. However, the role of psychological factors during the early part of the continuum of care has so far been under-investigated. The objective of the Umeed study was to evaluate the impact of Common Mental Disorder (CMD), hazardous alcohol use and low cognitive functioning upon attendance for post-test counselling and linkage to care among people attending for HIV-testing in Goa, India. Methods The study was a prospective cohort design. Participants were recruited at the time of attending for testing and were asked to complete a baseline interview covering sociodemographic characteristics and mental health exposures. HIV status, post-test counselling (PTC) and Antiretroviral Treatment (ART) Centre data were extracted from clinical records. Results Among 1934 participants, CMD predicted non-attendance for PTC (adjusted OR = 0.51, 0.21-0.82). There was tentative evidence of an association between hazardous alcohol use and non-attendance for PTC (adjusted OR = 0.69, 0.45-1.02). There was no evidence of an association between CMD caseness and attendance for ART. However, post-hoc analyses showed an association between increasing symptoms of CMD and non-attendance. Conclusions Although participation rates were high (86%), non-participation was a possible source of bias. Cognitive tests had not been previously validated in a young population in Goa. The context in which cognitive testing took place may have contributed to the high prevalence of low scores. Findings suggest the need to move towards a broader conceptualisation of the interrelationship between mental health and HIV. It may be important to consider the impact of symptoms of depression and anxiety at every stage of the continuum of care, including immediately after diagnosis and when initiating contact with treatment services. PMID:24981595
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Chung, Sung Hee; Han, Dong Cheol; Noh, Hyunjin; Jeon, Jin Seok; Kwon, Soon Hyo; Lindholm, Bengt; Lee, Hi Bahl
2015-06-01
Poor glycemic control associates with increased mortality in diabetic (DM) dialysis patients, but it is less well established whether high blood glucose (BG) independent of pre-existing diabetic status associates with mortality in dialysis patients. We assessed factors affecting BG at the start of peritoneal dialysis (PD) and its mortality-predictive impact in Korean PD patients. In 174 PD patients (55 % males, 56 % DM), BG, nutritional status, comorbidity (CMD), and residual renal function (RRF) were assessed in conjunction with dialysis initiation. Determinants of BG and its association with mortality after a mean follow-up period of 30 ± 24 months were analyzed. On Cox proportional hazards analysis comprising all patients, old age, high CMD score, presence of protein energy wasting, and low serum albumin (Salb) concentration were independent predictors of mortality but not a high-BG level, while in patients without pre-existing diabetic status, high BG, together with old age and high CMD score, was an independent predictor of mortality. After adjustment for age, CMD score, and Salb, the risk ratio for mortality increased by 12 % per 1 mg/dL increase in BG in the non-DM patients. Patient survival in patients without pre-existing diabetic status with high BG did not differ from DM patients, but the survival of patients with high BG was significantly lower than in patients with low BG. In patients without pre-existing diabetic status, in multiple regression analysis, high BG at initiation of PD associated with high age, high body mass index, and low RRF. High blood glucose at initiation of PD associated with an increased mortality risk in PD patients without pre-existing diabetic status suggesting that blood glucose monitoring and surveillance of factors contributing to poor glycemic control are warranted in patients initiating PD therapy.
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Akiyoshi, Takeshi; Saito, Takashi; Murase, Saori; Miyazaki, Mitsue; Murayama, Norie; Yamazaki, Hiroshi; Guengerich, F. Peter; Nakamura, Katsunori; Yamamoto, Koujirou
2011-01-01
CYP3A4, an important drug-metabolizing enzyme, is known to have genetic variants. We have previously reported that CYP3A4 variants such as CYP3A4.2, 7, 16, and 18 show different enzymatic kinetics from CYP3A4.1 (wild type). In this study, we quantitatively investigated the inhibition kinetics of two typical inhibitors, itraconazole (ITCZ) and cimetidine (CMD), on CYP3A4 variants and evaluated whether the genetic variation leads to interindividual differences in the extent of CYP3A4-mediated drug interactions. The inhibitory profiles of ITCZ and CMD on the metabolism of testosterone (TST) were analyzed by using recombinant CYP3A4 variants. The genetic variation of CYP3A4 significantly affected the inhibition profiles of the two inhibitors. In CYP3A4.7, the Ki value for ITCZ was 2.4-fold higher than that for the wild-type enzyme, whereas the Ki value for CMD was 0.64-fold lower. In CYP3A4.16, the Ki value for ITCZ was 0.54-fold lower than that for wild-type CYP3A4, whereas the Ki value for CMD was 3.2-fold higher. The influence of other genetic variations also differed between the two inhibitors. Docking simulations could explain the changes in the Ki values, based on the accessibility of TST and inhibitors to the heme moiety of the CYP3A4 molecule. In conclusion, the inhibitory effects of an inhibitor differ among CYP3A4 variants, suggesting that the genetic variation of CYP3A4 may contribute, at least in part, to interindividual differences in drug interactions mediated by CYP3A4 inhibition, and the pattern of the influences of genetic variation differs among inhibitors as well as substrates. PMID:21212239
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Santos, Itamar S; Goulart, Alessandra C; Brunoni, André R; Kemp, Andrew H; Lotufo, Paulo A; Bensenor, Isabela M
2015-06-01
Studies focusing on the association between anxiety/depressive symptoms and accelerated subclinical atherosclerosis have yielded mixed results. Our aim is to examine associations between anxiety/depressive symptoms, common mental disorder (CMD), major depression disorder (MDD) or generalized anxiety disorder (GAD) and carotid intima-media thickness (CIMT) in the Brazilian Longitudinal Study of Adult Health (ELSA-Brasil) cohort baseline. The ELSA-Brasil baseline assessment included CIMT measurements and the Clinical Interview Schedule - Revised (CIS-R), a validated questionnaire for anxiety/depressive symptoms/diagnoses. We analyzed participants without previous coronary heart disease or stroke, and with high-quality CIMT images. We built regression models to determine whether the CIS-R score, CMD, MDD or GAD were associated with maximal CIMT levels. The study sample comprised 9744 participants. We found that individuals with higher CIS-R scores (Odds ratio for one standard deviation increase [OR]:1.12; 95% confidence interval [95%CI]:1.06-1.19), CMD (OR:1.22; 95%CI:1.07-1.38) and GAD (OR:1.19; 95%CI:1.01-1.41) had significantly higher odds of being classified in the highest age, sex and race-specific CIMT quartile. In the linear models, after adjustment for traditional cardiovascular risk factors, higher CIS-R scores (β:0.005; P = 0.010) and GAD (β:0.010; P = 0.049) were independently associated with CIMT values. Individuals with more symptoms of anxiety and/or depression, or diagnoses of CMD or GAD, had higher CIMT values, compared to peers of same age, sex and race. CIS-R scores and GAD were independently associated with higher CIMT values. These results suggest an association between anxiety/depressive symptoms (and, most notably, GAD) and accelerated subclinical atherosclerosis. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.
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Chung, Y T; Ling, Y C; Yang, C S; Sun, Y C; Lee, P L; Lin, C Y; Hong, C C; Yang, M H
2007-12-01
We have developed an on-line analytical system involving microdialysis (MD) sampling, a carbohydrate membrane desalter (CMD), and an inductively coupled plasma mass spectrometer (ICPMS) system for the simultaneous determination of multiple trace metals in the extracellular fluid (ECF) in the brains of anesthetized rats. The microdialysate that perfused from the animal at a flow rate of 0.5 microL/min was on-line transferred to the CMD to remove the high-sodium matrix, followed by ICPMS measurement. The role of the CMD in this on-line system was investigated in detail. With prior addition of EDTA to the microdialysate to form anionic complexes of the metal analytes and the use of NH4Cl as a regenerant to exchange Na(+) with NH4(+) ions, both quantitative recovery of the trace metal analytes and quantitative removal of the sodium matrix could be achieved. Two experimental modes of the monitoring system were constructed. For those metals (e.g., Cu, Zn, and Mn) that existed at (sub)nanogram-per-milliliter concentrations in the microdialysate, the temporal resolution was 10 min when using a 10 microL loop for sample collection, followed by CMD and ICPMS; for those elements (e.g., Ca and Mg) that existed at microgram-per-milliliter levels (or greater), near-real-time analysis was possible because the microdialysate could be led, bypassing the sample loop, directly to the CMD for desalting without any time delay. Further improvement of the temporal resolution for the low-concentration elements was not possible without decreasing the detection limits of mass detection. Among the eight trace metals tested using this on-line system, the method detection limits for Cu, Zn, Mn, Co, Ni, and Pb reached subnanogram-per-milliliter levels; for electrolyte species such as Ca and Mg, the detection limits were in the range of 50-100 ng/mL. Analytical accuracy, expressed as spike recovery, was 100% +/- 15% for all of the elements tested. We demonstrate the applicability of the proposed system through the successful measurement of the basal values of Ca, Mg, Cu, Zn, and Mn in the ECF of a living rat brain and through in vivo monitoring of the concentration profiles of Mn and Pt in the ECF after the injection of drugs (MnCl2 and cisplatin) into the rats. This microdialysis system is the first to offer real-time, in vivo monitoring of trace elements such as Ca and Mg.
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Deep HST Photometry of NGC 6388: Age and Horizontal Branch Luminosity
NASA Technical Reports Server (NTRS)
Stetson, Peter B.; Catelan, M.; Pritzl, Barton J.; Smith, Horace A.; Kinemuchi, Karen; Layden, Andrew C.; Sweigart, Allen V.; Rich, R. M.
2006-01-01
We present the first deep color-magnitude diagram (CMD) of the Galactic globular cluster NGC 6388, obtained with the Hubble Space Telescope, that is able to reach the main-sequence turnoff point of the cluster. From a detailed comparison between the cluster CMD and that of 47 Tucanae (NGC 104), we find that the bulk of the stars in these two clusters have nearly the same age and chemical composition. On the other hand, our results indicate that the blue horizontal branch and RR Lyrae components in NGC 6388 are intrinsically over-luminous, which must be due to one or more, still undetermined, non-canonical second parameter(s) affecting a relatively minor fraction of the stars in NGC 6388.
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[Prevalence of common mental disorders in nursing workers at a hospital of Bahia].
Rodrigues, Eder Pereira; Rodrigues, Urbanir Santana; Oliveira, Luciana de Matos Mota; Laudano, Rodrigo Cunha Sales; Sobrinho, Carlito Lopes Nascimento
2014-01-01
This study aimed to describe the prevalence of "suspected" of common mental disorders (CMD) in nursing workers at a general hospital in the state of Bahia. It was carried out a cross-sectional epidemiological study with 309 nursing workers, who worked in welfare activities in a large hospital. The nurses mentioned overwork and low pay. The most frequent health complaints were related to body posture and mental health. The overall prevalence of "suspected" of CMD was 35.0%. Regarding the psychosocial aspects of work, it was reported high psychological demand and low control over their work activities. The results indicated that the working and health conditions observed are not suitable for the effective realization of nursing work in the hospital.
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... Marie-Tooth Disease (CMT) Congenital Muscular Dystrophy (CMD) Duchenne Muscular Dystrophy (DMD) Emery-Dreifuss Muscular Dystrophy Endocrine Myopathies Metabolic Diseases of Muscle Mitochondrial Myopathies (MM) Myotonic Dystrophy (DM) Spinal-Bulbar ...
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Hamren, Katherine M.; Smith, Graeme H.; Guhathakurta, Puragra
2013-11-01
We investigate the loss of low-mass stars in two of the faintest globular clusters known, AM 4 and Palomar 13 (Pal 13), using HST/WFC3 F606W and F814W photometry. To determine the physical properties of each cluster—age, mass, metallicity, extinction, and present day mass function (MF)—we use the maximum likelihood color-magnitude diagram (CMD) fitting program MATCH and the Dartmouth, Padova, and BaSTI stellar evolution models. For AM 4, the Dartmouth models provide the best match to the CMD and yield an age of >13 Gyr, metallicity log Z/Z {sub ☉} = –1.68 ± 0.08, a distance modulus (m – M) {submore » V} = 17.47 ± 0.03, and reddening A{sub V} = 0.19 ± 0.02. For Pal 13 the Dartmouth models give an age of 13.4 ± 0.5 Gyr, log Z/Z {sub ☉} = –1.55 ± 0.06, (m – M) {sub V} = 17.17 ± 0.02, and A{sub V} = 0.43 ± 0.01. We find that the systematic uncertainties due to choice in assumed stellar model greatly exceed the random uncertainties, highlighting the importance of using multiple stellar models when analyzing stellar populations. Assuming a single-sloped power-law MF, we find that AM 4 and Pal 13 have spectral indices α = +0.68 ± 0.34 and α = –1.67 ± 0.25 (where a Salpeter MF has α = +1.35), respectively. Comparing our derived slopes with literature measurements of cluster integrated magnitude (M{sub V} ) and MF slope indicates that AM 4 is an outlier. Its MF slope is substantially steeper than clusters of comparable luminosity, while Pal 13 has an MF in line with the general trend. We discuss both primordial and dynamical origins for the unusual MF slope of AM 4 and tentatively favor the dynamical scenario. However, MF slopes of more low luminosity clusters are needed to verify this hypothesis.« less
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IAC-POP: FINDING THE STAR FORMATION HISTORY OF RESOLVED GALAXIES
DOE Office of Scientific and Technical Information (OSTI.GOV)
Aparicio, Antonio; Hidalgo, Sebastian L.
2009-08-15
IAC-pop is a code designed to solve the star formation history (SFH) of a complex stellar population system, like a galaxy, from the analysis of the color-magnitude diagram (CMD). It uses a genetic algorithm to minimize a {chi}{sup 2} merit function comparing the star distributions in the observed CMD and the CMD of a synthetic stellar population. A parameterization of the CMDs is used, which is the main input of the code. In fact, the code can be applied to any problem in which a similar parameterization of an experimental set of data and models can be made. The method'smore » internal consistency and robustness against several error sources, including observational effects, data sampling, and stellar evolution library differences, are tested. It is found that the best stability of the solution and the best way to estimate errors are obtained by several runs of IAC-pop with varying the input data parameterization. The routine MinnIAC is used to control this process. IAC-pop is offered for free use and can be downloaded from the site http://iac-star.iac.es/iac-pop. The routine MinnIAC is also offered under request, but support cannot be provided for its use. The only requirement for the use of IAC-pop and MinnIAC is referencing this paper and crediting as indicated in the site.« less
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Chan, Enoch; Wong, Cynthia Ying-Kat; Wan, Chun-Wai; Kwok, Ching-Yee; Wu, Jian-Hong; Ng, Kar-Man; So, Chi-Hang; Au, Alice Lai-Shan; Poon, Christina Chui-Wa; Seto, Sai-Wang; Kwan, Yiu-Wa; Yu, Peter Hoi-Fu; Chan, Shun-Wan
2010-01-01
In Chinese communities, regular consumption of Chinese-medicated diets (CMD) (usually in the form of soup) is a traditional practice to promote health and prevent disease development. The overall improvement of health conditions is believed to be correlated with the anti-oxidant potentials of these herbs. Huangqin, roots of Scutellaria baicalensis Georgi (Lamiaceae), is one of the herbs commonly used in CMD. In this study, the anti-oxidant capacities of Huangqin extracts (water, ethanol and ether extracts) were evaluated and compared to commonly used CMD herbs, Heshouwu, roots of Polygonum multiflorum Thunb (Polygonaceae) and Renshen (or Ginseng), roots of Panax ginseng CA Meyer (Araliaceae). The anti-oxidant capacities were measured by using both cell-free assay [ferric reducing/anti-oxidant power (FRAP)] and biological methods [2,2'-azobis-(2-amidinopropane) (AAPH)-induced haemolysis assay and H(2)O(2)-induced cell damage on H9C2 cells]. Additionally, the total phenolic content was measured using Folin-Ciocalteu methods. Water extract of Huangqin has the highest anti-oxidant activities compared to the ethanol and ether extracts. A positive relationship between the anti-oxidant effects and total phenolic contents of extracts was demonstrated. This shows that Huangqin could be an effective dietary anti-oxidant that can be consumed regularly as a functional food for the prevention of oxidant/free radical-related diseases.
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Moraes, Claudia Leite de; Marques, Emanuele Souza; Reichenheim, Michael Eduardo; Ferreira, Marcela de Freitas; Salles-Costa, Rosana
2016-11-01
To investigate the direct and indirect associations between psychological and physical intimate partner violence and the occurrence of common mental disorders (CMD) and how they relate to the occurrence of household food insecurity (HFI). This was a population-based cross-sectional study. Intimate partner violence was assessed using the Brazilian version of the Revised Conflict Tactics Scale (CTS2) and HFI was assessed using the Brazilian Food Insecurity Scale. The propositional analytical model was based on a review of the literature and was tested using path analysis. Duque de Caxias, Greater Rio de Janeiro, Brazil (April-December 2010). Women (n 849) who had been in a relationship in the 12 months preceding the interview. Both psychological and physical violence were found to be major risk factors of HFI. Psychological violence was associated with HFI indirectly via physical violence and CMD, and directly by an unidentified path. The effects of physical violence seemed to be manifested exclusively through CMD. Most of the variables in the propositional model related to socio-economic position, demographic characteristics, degree of women's social support and partner alcohol misuse were retained in the 'final' model, indicating that these factors contribute significantly to the increased likelihood of HFI. The results reinforce the importance of considering domestic violence and other psychosocial aspects of family life when implementing interventions designed to reduce/eradicate HFI.
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D'Attilio, Michele; Di Meo, Silvio; Perinetti, Giuseppe; Filippi, Maria Rita; Tecco, Simona; D'Alconzo, Francesco; Festa, Felice
2003-01-01
This study was aimed at evaluating the effects of a novel physiotherapy machine called MAGMA (AntiGravitary Modification of the Myotensions of Asset) on postural and masticatory muscles of subjects with myogenic cranio-cervical-mandibular dysfunction (CMD), by using surface electromyography (sEMG). Fifteen subjects, nine males and six females (mean age 27.6 years), with CMD were included in the study. The bilaterally monitored muscles were: masseter, anterior and posterior temporalis, digastric, posterior cervical, sternocleidomastoid, and upper and lower trapezius. All muscles were monitored at rest, with a second record of maximal voluntary clenching (MVC) for both the masseter and anterior temporalis. Patients were subjected to MAGMA therapy for one session/week of 30 min over ten weeks. The surface EMG activity was recorded twice, at the baseline and at the end of the therapy. After MAGMA therapy, the sEMG activity at rest of the monitored muscles was significantly better when compared to the baseline; the only exception was the anterior and posterior temporalis muscles which did not improve. On the contrary, with the MVC, all the monitored muscles (masseter and anterior temporalis) significantly improved their sEMG activity. Although more investigations are needed, these results indicate that the use of such antigravitary therapy can provide a tool for resolving myogenic CMD.
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NASA Astrophysics Data System (ADS)
Moghadas, Davood; Jadoon, Khan Zaib; McCabe, Matthew F.
2017-12-01
Monitoring spatiotemporal variations of soil water content (θ) is important across a range of research fields, including agricultural engineering, hydrology, meteorology and climatology. Low frequency electromagnetic induction (EMI) systems have proven to be useful tools in mapping soil apparent electrical conductivity (σa) and soil moisture. However, obtaining depth profile water content is an area that has not been fully explored using EMI. To examine this, we performed time-lapse EMI measurements using a CMD mini-Explorer sensor along a 10 m transect of a maize field over a 6 day period. Reference data were measured at the end of the profile via an excavated pit using 5TE capacitance sensors. In order to derive a time-lapse, depth-specific subsurface image of electrical conductivity (σ), we applied a probabilistic sampling approach, DREAM(ZS) , on the measured EMI data. The inversely estimated σ values were subsequently converted to θ using the Rhoades et al. (1976) petrophysical relationship. The uncertainties in measured σa, as well as inaccuracies in the inverted data, introduced some discrepancies between estimated σ and reference values in time and space. Moreover, the disparity between the measurement footprints of the 5TE and CMD Mini-Explorer sensors also led to differences. The obtained θ permitted an accurate monitoring of the spatiotemporal distribution and variation of soil water content due to root water uptake and evaporation. The proposed EMI measurement and modeling technique also allowed for detecting temporal root zone soil moisture variations. The time-lapse θ monitoring approach developed using DREAM(ZS) thus appears to be a useful technique to understand spatiotemporal patterns of soil water content and provide insights into linked soil moisture vegetation processes and the dynamics of soil moisture/infiltration processes.
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THE K2 M67 STUDY: AN EVOLVED BLUE STRAGGLER IN M67 FROM K2 MISSION ASTEROSEISMOLOGY
DOE Office of Scientific and Technical Information (OSTI.GOV)
Leiner, Emily; Mathieu, Robert D.; Stello, Dennis
Yellow straggler stars (YSSs) fall above the subgiant branch in optical color–magnitude diagrams (CMDs), between the blue stragglers and the red giants. YSSs may represent a population of evolved blue stragglers, but none have the direct and precise mass and radius measurements needed to determine their evolutionary states and formation histories. Here we report the first asteroseismic mass and radius measurements of such a star, the yellow straggler S1237 in the open cluster M67. We apply asteroseismic scaling relations to a frequency analysis of the Kepler K2 light curve and find a mass of 2.9 ± 0.2 M {sub ⊙}more » and a radius of 9.2 ± 0.2 R{sub ⊙}. This is more than twice the mass of the main-sequence turnoff in M67, suggesting that S1237 is indeed an evolved blue straggler. S1237 is the primary in a spectroscopic binary. We update the binary orbital solution and use spectral energy distribution fitting to constrain the CMD location of the secondary star. We find that the secondary is likely an upper main-sequence star near the turnoff, but a slightly hotter blue straggler companion is also possible. We then compare the asteroseismic mass of the primary to its mass from CMD fitting, finding that the photometry implies a mass and radius more than 2 σ below the asteroseismic measurement. Finally, we consider formation mechanisms for this star and suggest that S1237 may have formed from dynamical encounters resulting in stellar collisions or a binary merger.« less
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New constraints on the star formation history of the star cluster NGC 1856
NASA Astrophysics Data System (ADS)
Correnti, Matteo; Goudfrooij, Paul; Puzia, Thomas H.; de Mink, Selma E.
2015-07-01
We use the Wide Field Camera 3 onboard the Hubble Space Telescope to obtain deep, high-resolution photometry of the young (age ˜ 300 Myr) star cluster NGC 1856 in the Large Magellanic Cloud. We compare the observed colour-magnitude diagram (CMD), after having applied a correction for differential reddening, with Monte Carlo simulations of simple stellar populations (SSPs) of various ages. We find that the main-sequence turn-off (MSTO) region is wider than that derived from the simulation of a single SSP. Using constraints based on the distribution of stars in the MSTO region and the Red Clump, we find that the CMD is best reproduced using a combination of two different SSPs with ages separated by 80 Myr (0.30 and 0.38 Gyr, respectively). However, we cannot formally exclude that the width of the MSTO could be due to a range of stellar rotation velocities if the efficiency of rotational mixing is higher than typically assumed. Using a King-model fit to the surface number density profile in conjunction with dynamical evolution models, we determine the evolution of cluster mass and escape velocity from an age of 10 Myr to the present age, taking into account the possible effects of primordial mass segregation. We find that the cluster has an escape velocity Vesc ≃ 17 km s-1 at an age of 10 Myr, and it remains high enough during a period of ≃100 Myr to retain material ejected by slow winds of first-generation stars. Our results are consistent with the presence of an age spread in NGC 1856, in contradiction to the results of Bastian & Silva-Villa.
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VI photometry of the galactic cluster Berkeley 66
NASA Astrophysics Data System (ADS)
Guarnieri, M. D.; Carraro, G.
1997-03-01
A colour magnitude diagram (CMD) extending to V ~= 19 mag is given for 444 stars in the region of the galactic cluster Berkeley 66. The V and I photometry of a nearby field is also reported. This object appears very faint, highly contaminated by foreground stars and very reddened. The apparent distance modulus (m-M) and the colour excess E_{V-I} are guessed to be 17.5 and 1.1, respectively, with an uncertainty of at least 30%. Adopting these values the comparison of the CMD with theoretical isochrones from the Padova group provides an age around 1.0 Gyr. Based on observations carried out at Pino Torinese Observatory, Torino, Italy. Table 2 is available only in electronic form at the CDS via anonymous ftp 130.79.128.5.
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Östlin
2000-06-01
I present the first results from a Hubble Space Telescope/NICMOS imaging study of the most metal-poor blue compact dwarf galaxy, I Zw 18. The near-infrared color-magnitude diagram (CMD) is dominated by two populations, one 10-20 Myr population of red supergiants and one 0.1-5 Gyr population of asymptotic giant branch stars. Stars older than 1 Gyr are required to explain the observed CMD at the adopted distance of 12.6 Mpc, showing that I Zw 18 is not a young galaxy. The results hold also if the distance to I Zw 18 is significantly larger. This rules out the possibility that I Zw 18 is a truly young galaxy formed recently in the local universe.
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Cravotta, C.A.
2008-01-01
Water-quality data for discharges from 140 abandoned mines in the Anthracite and Bituminous Coalfields of Pennsylvania reveal complex relations among the pH and dissolved solute concentrations that can be explained with geochemical equilibrium models. Observed values of pH ranged from 2.7 to 7.3 in the coal-mine discharges (CMD). Generally, flow rates were smaller and solute concentrations were greater for low-pH CMD samples; pH typically increased with flow rate. Although the frequency distribution of pH was similar for the anthracite and bituminous discharges, the bituminous discharges had smaller median flow rates; greater concentrations of SO4, Fe, Al, As, Cd, Cu, Ni and Sr; comparable concentrations of Mn, Cd, Zn and Se; and smaller concentrations of Ba and Pb than anthracite discharges with the same pH values. The observed relations between the pH and constituent concentrations can be attributed to (1) dilution of acidic water by near-neutral or alkaline ground water; (2) solubility control of Al, Fe, Mn, Ba and Sr by hydroxide, sulfate, and/or carbonate minerals; and (3) aqueous SO4-complexation and surface-complexation (adsorption) reactions. The formation of AlSO4+ and AlHSO42 + complexes adds to the total dissolved Al concentration at equilibrium with Al(OH)3 and/or Al hydroxysulfate phases and can account for 10-20 times greater concentrations of dissolved Al in SO4-laden bituminous discharges compared to anthracite discharges at pH of 5. Sulfate complexation can also account for 10-30 times greater concentrations of dissolved FeIII concentrations at equilibrium with Fe(OH)3 and/or schwertmannite (Fe8O8(OH)4.5(SO4)1.75) at pH of 3-5. In contrast, lower Ba concentrations in bituminous discharges indicate that elevated SO4 concentrations in these CMD sources could limit Ba concentrations by the precipitation of barite (BaSO4). Coprecipitation of Sr with barite could limit concentrations of this element. However, concentrations of dissolved Pb, Cu, Cd, Zn, and most other trace cations in CMD samples were orders of magnitude less than equilibrium with sulfate, carbonate, and/or hydroxide minerals. Surface complexation (adsorption) by hydrous ferric oxides (HFO) could account for the decreased concentrations of these divalent cations with increased pH. In contrast, increased concentrations of As and, to a lesser extent, Se with increased pH could result from the adsorption of these oxyanions by HFO at low pH and desorption at near-neutral pH. Hence, the solute concentrations in CMD and the purity of associated "ochres" formed in CMD settings are expected to vary with pH and aqueous SO4 concentration, with potential for elevated SO4, As and Se in ochres formed at low pH and elevated Cu, Cd, Pb and Zn in ochres formed at near-neutral pH. Elevated SO4 content of ochres could enhance the adsorption of cations at low pH, but decrease the adsorption of anions such as As. Such information on environmental processes that control element concentrations in aqueous samples and associated precipitates could be useful in the design of systems to reduce dissolved contaminant concentrations and/or to recover potentially valuable constituents in mine effluents.
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The Red Stellar Population in NGC 1569
NASA Astrophysics Data System (ADS)
Aloisi, A.; Clampin, M.; Diolaiti, E.; Greggio, L.; Leitherer, Claus; Nota, A.; Origlia, L.; Parmeggiani, G.; Tosi, M.
2001-03-01
We present HST NICMOS photometry of the resolved stellar population in the dwarf irregular galaxy NGC 1569. The color-magnitude diagram (CMD) in the F110W and F160W photometric bands contains ~2400 stars with a formal photometric error <~0.1 mag down to mF110W~23.5 and mF160W~22.5. The fiducial photometry has a completeness factor higher than 50% down to mF110W~21.5 and mF160W~20.0. We describe the data processing required to calibrate the instrumental peculiarities of NICMOS. Two different packages (DAOPHOT and StarFinder) for PSF-fitting photometry are used to strengthen the photometric results in the crowded stellar field of NGC 1569. The resulting CMD is discussed in terms of the major evolutionary properties of the resolved stellar populations. For a distance modulus of (m-M)0=26.71 and a reddening of E(B-V)=0.56, our CMD samples stars down to ~0.8 Msolar, corresponding to look-back times of more than 15 Gyr (i.e., an entire Hubble time). This is a clear indication of star formation activity in NGC 1569 spanning an entire Hubble time. The metallicity of the reddest red giant branch (RGB) stars is in better agreement with Z=0.004 as measured in H II regions than with Z=0.0004, as expected from the stellar ages. However, the presence of-yet undetected-very metal-poor stars embedded in the stellar distribution around mF110W=22.75 and mF110W-mF160W=1.15 is not ruled out. The youngest stars (<~50 Myr) are preferentially found around the two central super star clusters, whereas the oldest population has a more uniform spatial distribution. A star formation rate per unit area of 1 Msolar yr-1 kpc-2 and a mass formed in stars of ~1.4×106 Msolar in the last 50 Myr are derived from the CMD. The near-infrared (NIR) CMD places strong constraints on the lower limit of the onset of star formation in NGC 1569. The exceptionally high crowding in the NICMOS images of NGC 1569 is a challenge for photometric analysis. As a result, optical and NIR images of NGC 1569 sample different populations and cannot be cross-correlated. Nevertheless, we demonstrate the consistency of the star formation histories derived from the optical and NIR CMDs. Based on observations with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by Association of Universities for Research in Astronomy (AURA), Inc. for NASA under contract NAS 5-26555.
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Taghipour, Parvin; Zakariazadeh, Mostafa; Sharifi, Maryam; Ezzati Nazhad Dolatabadi, Jafar; Barzegar, Abolfazl
2018-06-01
Bovine serum albumin (BSA) is the most abundant protein in the blood circulation and it is commonly used for drug delivery in blood. Therefore, we aim to study BSA interaction with erlotinib as an anticancer drug using surface plasmon resonance (SPR) and molecular modeling methods under physiological conditions (pH = 7.4). BSA immobilized on carboxymethyl dextran hydrogel Au chip (CMD) after activation with N-hydroxysuccinimide and N-ethyl-N-(3-diethylaminopropyl) carbodiimide and then the erlotinib binding to BSA at different concentrations was evaluated. Increasing of erlotinib concentration led to dose-response sensorgrams of BSA. The amount of equilibrium constant (K D ) at 25 °C (4.25 × 10 -9 ) showed the high affinity of erlotinib to BSA. Thermodynamic parameters were attained at four different temperatures. The positive value of enthalpy and entropy showed that hydrophobic forces play major role in the interaction of erlotinib with BSA. Besides, the positive value of Gibbs free energy demonstrated that the interaction of erlotinib with BSA was nonspontaneous and enthalpy driven and the complexion of drug were dependent on endothermic process. According to the molecular docking study, the most favorable binding sites of erlotinib on the BSA were subdomain IIIA and IB. Moreover, molecular docking study results showed that hydrogen binding has a role in intermolecular force that stabilize erlotinib-BSA complex. Copyright © 2018 Elsevier B.V. All rights reserved.
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Munetsi, Epiphany; Simms, Victoria; Dzapasi, Lloyd; Chapoterera, Georgina; Goba, Nyaradzo; Gumunyu, Tichaona; Weiss, Helen A; Verhey, Ruth; Abas, Melanie; Araya, Ricardo; Chibanda, Dixon
2018-02-08
Suicidal ideation may lead to deliberate self-harm which increases the risk of death by suicide. Globally, the main cause of deliberate self-harm is depression. The aim of this study was to explore prevalence of, and risk factors for, suicidal ideation among men and women with common mental disorder (CMD) symptoms attending public clinics in Zimbabwe, and to determine whether problem solving therapy delivered by lay health workers can reduce common mental disorder symptoms among people with suicidal ideation, using secondary analysis of a randomised controlled trial. At trial enrolment, the Shona Symptom Questionnaire (SSQ) was used to screen for CMD symptoms. In the intervention arm, participants received six problem-solving therapy sessions conducted by trained and supervised lay health workers, while those in the control arm received enhanced usual care. We used multivariate logistic regression to identify risk factors for suicidal ideation at enrolment, and cluster-level logistic regression to compare SSQ scores at endline (6 months follow-up) between trial arms, stratified by suicidal ideation at enrolment. There were 573 participants who screened positive for CMD symptoms and 75 (13.1%) reported suicidal ideation at baseline. At baseline, after adjusting for confounders, suicidal ideation was independently associated with being aged over 24, lack of household income (household income yes/no; adjusted odds ratio 0.52 (95% CI 0.29, 0.95); p = 0.03) and with having recently skipped a meal due to lack of food (adjusted odds ratio 3.06 (95% CI 1.81, 5.18); p < 0.001). Participants who reported suicidal ideation at enrolment experienced similar benefit to CMD symptoms from the Friendship Bench intervention (adjusted mean difference - 5.38, 95% CI -7.85, - 2.90; p < 0.001) compared to those who had common mental disorder symptoms but no suicidal ideation (adjusted mean difference - 4.86, 95% CI -5.68, - 4.04; p < 0.001). Problem-solving therapy delivered by trained and supervised lay health workers reduced common mental disorder symptoms among participants with suicidal thoughts who attended primary care facilities in Zimbabwe. pactr.org ldentifier: PACTR201410000876178.
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DEEP NEAR-IR OBSERVATIONS OF THE GLOBULAR CLUSTER M4: HUNTING FOR BROWN DWARFS
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dieball, A.; Bedin, L. R.; Knigge, C.
2016-01-20
We present an analysis of deep Hubble Space Telescope (HST)/Wide Field Camera 3 near-IR (NIR) imaging data of the globular cluster (GC) M4. The best-photometry NIR color–magnitude diagram (CMD) clearly shows the main sequence extending toward the expected end of the hydrogen-burning limit and going beyond this point toward fainter sources. The white dwarf (WD) sequence can be identified. As such, this is the deepest NIR CMD of a GC to date. Archival HST optical data were used for proper-motion cleaning of the CMD and for distinguishing the WDs from brown dwarf (BD) candidates. Detection limits in the NIR aremore » around F110W ≈ 26.5 mag and F160W ≈ 27 mag, and in the optical around F775W ≈ 28 mag. Comparing our observed CMDs with theoretical models, we conclude that we have reached beyond the H-burning limit in our NIR CMD and are probably just above or around this limit in our optical–NIR CMDs. Thus, any faint NIR sources that have no optical counterpart are potential BD candidates, since the optical data are not deep enough to detect them. We visually inspected the positions of NIR sources that are fainter than the H-burning limit in F110W and for which the optical photometry did not return a counterpart. We found in total five sources for which we did not get an optical measurement. For four of these five sources, a faint optical counterpart could be visually identified, and an upper optical magnitude was estimated. Based on these upper optical magnitude limits, we conclude that one source is likely a WD, one source could be either a WD or BD candidate, and the remaining two sources agree with being BD candidates. No optical counterpart could be detected for just one source, which makes this source a good BD candidate. We conclude that we found in total four good BD candidates.« less
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NLTE Effects in Globular Cluster Integrated Light Spectra and Photometric Colors
NASA Astrophysics Data System (ADS)
Young, Mitchell; Short, C. Ian
2017-01-01
Our overall goal is to investigate the effect that modelling the atmospheres and spectra of Galactic globular cluster (GGCs) members in non-local thermodynamic equilibrium (NLTE) has on the integrated light (IL) spectrum, and the derivation of GGC ages and metallicities ([Fe/H] values) from IL photometric color and spectrum fitting. We create synthetic GGC populations and associated colour-magnitude diagrams (CMDs) using the Kroupa initial mass function (Kroupa, P., 2001, MNRAS, 322, 231-246) and the Teramo isochrones (Pietrinferni, A. et al, 2004, ApJ, 612, 168-190) with ages ranging from 9 to 15 Gyr, and [Fe/H] = -1.49 to -0.66 with α = +0.4. We investigate the dependence of predicted LTE and NLTE colors on the method and resolution of CMD discretization, and on the definition of representative stellar parameters in a discretized CMD.
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Dwarfism and age-associated spinal degeneration of heterozygote cmd mice defective in aggrecan
Watanabe, Hideto; Nakata, Ken; Kimata, Koji; Nakanishi, Isao; Yamada, Yoshihiko
1997-01-01
Mouse cartilage matrix deficiency (cmd) is an autosomal recessive disorder caused by a genetic defect of aggrecan, a large chondroitin sulfate proteoglycan in cartilage. The homozygotes (−/−) are characterized by cleft palate and short limbs, tail, and snout. They die just after birth because of respiratory failure, and the heterozygotes (+/−) appear normal at birth. Here we report that the heterozygotes show dwarfism and develop spinal misalignment with age. Within 19 months of age, they exhibit spastic gait caused by misalignment of the cervical spine and die because of starvation. Histological examination revealed a high incidence of herniation and degeneration of vertebral discs. Electron microscopy showed a degeneration of disc chondrocytes in the heterozygotes. These findings may facilitate the identification of mutations in humans predisposed to spinal degeneration. PMID:9192671
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Depression in the workplace: the role of the corporate medical director.
Burton, Wayne N; Conti, Daniel J
2008-04-01
Depressive disorders are a major health issue in the US workplace. They are responsible for significant direct and indirect costs to the employer in terms of medical and pharmaceutical costs, time absent from work and decreased productivity while on the job (presenteeism). The Corporate Medical Director (CMD) or occupational health physician must be equipped to respond to this health problem just as they must be able to respond to the more "traditional" workplace issues such as communicable disease, occupational exposures, and work-related ergonomic injuries. An integrated response by the CMD includes forming partnerships with relevant departments such as the Employee Assistance Program, Human Resources, Corporate Benefits, and others; measuring the impact of the disease; and providing leadership with regard to interventions in health plan design, disability management, workplace policy, and education aimed at increasing awareness and destigmatization.
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NASA Astrophysics Data System (ADS)
Kozyrev, E. A.; Solodov, E. P.; Akhmetshin, R. R.; Amirkhanov, A. N.; Anisenkov, A. V.; Aulchenko, V. M.; Banzarov, V. S.; Bashtovoy, N. S.; Berkaev, D. E.; Bondar, A. E.; Bragin, A. V.; Eidelman, S. I.; Epifanov, D. A.; Epshteyn, L. B.; Erofeev, A. L.; Fedotovich, G. V.; Gayazov, S. E.; Grebenuk, A. A.; Gribanov, S. S.; Grigoriev, D. N.; Ignatov, F. V.; Ivanov, V. L.; Karpov, S. V.; Kasaev, A. S.; Kazanin, V. F.; Korobov, A. A.; Koop, I. A.; Kozyrev, A. N.; Krokovny, P. P.; Kuzmenko, A. E.; Kuzmin, A. S.; Logashenko, I. B.; Lukin, P. A.; Lysenko, A. P.; Mikhailov, K. Yu.; Okhapkin, V. S.; Perevedentsev, E. A.; Pestov, Yu. N.; Popov, A. S.; Razuvaev, G. P.; Rogovsky, Yu. A.; Ruban, A. A.; Ryskulov, N. M.; Ryzhenenkov, A. E.; Shebalin, V. E.; Shemyakin, D. N.; Shwartz, B. A.; Shwartz, D. B.; Sibidanov, A. L.; Shatunov, Yu. M.; Talyshev, A. A.; Vorobiov, A. I.; Yudin, Yu. V.
2018-04-01
The process e+e- →K+K- has been studied using 1.7 ×106 events from a data sample corresponding to an integrated luminosity of 5.7 pb-1 collected with the CMD-3 detector in the center-of-mass energy range 1010-1060 MeV. The cross section is measured with about 2% systematic uncertainty and is used to calculate the contribution to the anomalous magnetic moment of the muon aμK+K- = (19.33 ± 0.40) ×10-10, and to obtain the ϕ (1020) meson parameters. We consider the relationship between the e+e- →K+K- and e+e- → KS0 KL0 cross sections and compare it to the theoretical prediction.
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Influence of psychopathologies on craniomandibular disorders.
Penna, Priscila Pitta; Recupero, Mário; Gil, Carlos
2009-01-01
Psychopathologies play a role in the etiology and maintenance of craniomandibular disorders (CMD). In this study, the craniomandibular index was applied to valuate signs and symptoms of CMD in 60 dentate patients, who were assigned to 2 groups: symptomatic (n=35) and asymptomatic (n=25). An interview on psychopathologies was carried out with the aim to detect the presence of some mood disorders, such as depression, dysthymic and bipolar I disorders. Among these disturbances, depression was the most significant aspect to be reported (p<0.05) since it was present in most symptomatic patients. This important interaction was also significantly correlated (p<0.05) with the Palpation Index. These results suggest that psychopathological aspects could increase muscle tenderness and pain in addition to sleep dysfuntions and other physical complaints. Therefore, psychopathologies should be regarded as an important aspect in patients with orofacial pains.
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Suhrs, Elena; Raft, Kristoffer Flintholm; Høst, Nis; Prescott, Eva
2018-01-01
Objective Studies have suggested a beneficial effect of angiotensin-converting enzyme (ACE) inhibition. To explore whether the ACE inhibitor ramipril has a direct effect on the microvasculature beyond the blood pressure (BP) lowering effect, we investigated whether ramipril improved coronary microvascular function in normotensive women with coronary microvascular dysfunction (CMD). Methods We included 63 normotensive women with angina, no epicardial stenosis>50% and CMD defined as a coronary flow velocity reserve (CFVR)<2.2 assessed by adenosine stress-echocardiography in a randomized double-blinded, superiority trial with 1:1 allocation to placebo or ramipril (maximum dose 10 mg depending on blood pressure) for 24±6 weeks. Primary outcome was CFVR. Secondary outcomes were left ventricular systolic and diastolic function and symptoms evaluated by Seattle Angina Questionnaire (clinicaltrials.gov, NCT02525081). Results Follow-up was available on 55 patients. BP remained unchanged during treatment in both groups. CFVR improved in both the ramipril (p = 0.004) and placebo group (p = 0.026) with no difference between groups (p = 0.63). Symptoms improved in both groups with no significant between-group differences. No changes were detected in parameters of systolic and diastolic function. No serious adverse reactions were reported. Conclusions In normotensive women with angina and CMD, treatment with ramipril had no significant effect on CFVR or symptoms compared with placebo. The effect of ACE inhibition previously reported may be mediated by blood pressure reduction. PMID:29883497
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Advection within shallow pore waters of a coastal lagoon, Florida
Cable, J.E.; Martin, Jonathan B.; Swarzenski, Peter W.; Lindenberg, Mary K.; Steward, Joel
2004-01-01
Ground water sources can be a significant portion of a local water budget in estuarine environments, particularly in areas with high recharge rates, transmissive aquifers, and permeable marine sediments. However, field measurements of ground water discharge are often incongruent with ground water flow modeling results, leaving many scientists unsure which estimates are accurate. In this study, we find that both measurements and model results are reasonable. The difference between estimates apparently results from the sources of water being measured and not the techniques themselves. In two locations in the Indian River Lagoon estuarine system, we found seepage meter rates similar to rates calculated from the geochemical tracers 222Rn and 226Ra. Ground water discharge rates ranged from 4 to 9 cm/d using seepage meters and 3 to 20 cm/d using 222Rn and 226Ra. In contrast, in comparisons to other studies where finite element ground water flow modeling was used, much lower ground water discharge rates of ∼0.05 to 0.15 cm/d were estimated. These low rates probably represent discharge of meteoric ground water from land-recharged aquifers, while the much higher rates measured with seepage meters, 222Rn, and 226Ra likely include an additional source of surface waters that regularly flush shallow (< 1 m depth) sediments. This resultant total flow of mixed land-recharged water and recirculated surface waters contributes to the total biogeochemical loading in this shallow estuarine environment.
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Shidhaye, Rahul; Patel, Vikram
2010-12-01
There are few population-based studies from low- and middle-income countries that have described the association of socio-economic, gender and health factors with common mental disorders (CMDs) in rural women. Population-based study of currently married rural women in the age group of 15-39 years. The baseline data are from the National Family Health Survey-II conducted in 1998. A follow-up study was conducted 4 years later in 2002-03. The outcome of CMD was assessed using the 12-item General Health Questionnaire (GHQ-12). Due to the hierarchical nature and complex survey design, data were analysed using mixed-effect logistic regression with random intercept model. A total of 5703 women (representing 83.5% of eligible women) completed follow-up. The outcome of CMD was observed in 609 women (10.7%, 95% confidence interval 9.8-11.6). The following factors were independently associated with the outcome of CMD in the final multivariable model: higher age, low education, low standard of living, recent intimate partner violence (IPV), husband's unsatisfactory reaction to dowry, husband's alcohol use and women's own tobacco use. Socio-economic and gender disadvantage factors are independently associated with CMDs in this population of women. Strategies that address structural determinants, for example to promote women's education and reduce their exposure to IPV, may reduce the burden of CMDs in women.
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Santander, H; Miralles, R; Pérez, J; Valenzuela, S; Ravera, M J; Ormeño, G; Villegas, R
2000-07-01
This study was conducted in order to determine the effect of head and neck position on bilateral electromyographic (EMG) activity of the sternocleidomastoid muscles. The study was performed on 16 patients with myogenic cranio-cervical-mandibular dysfunction (CMD) and 16 healthy subjects. EMG recordings at rest and during swallowing of saliva and maximal voluntary clenching were performed by placing surface electrodes on the right and left sternocleidomastoid muscles. EMG activity was recorded in the left lateral decubitus position, in a darkened room and with the individual's eyes closed, under the following experimental conditions: 1. Head, neck, and body horizontally aligned; 2. Head and neck upwardly inclined with respect to the body, simulating the effect of a thick pillow, 3. Head and neck downwardly inclined with respect to the body, simulating the effect of a thin pillow. Variation of head and neck positions was determined by measuring the distance from the angle of neck and shoulder and the apex of the shoulder (SND = shoulder-neck distance) of each individual. Then, head and neck were forward or downwardly inclined with respect to the body at one-third of SND. A significantly higher contralateral EMG activity and a more asymmetric EMG activity were observed in the CMD group than in the healthy subjects (Kruskal-Wallis Test). These results suggest a different behavior of bilateral sternocleidomastoid EMG activity in CMD patients than in healthy subjects depending on the positioning of the head and neck.
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Karthikeyan, Chockalingam; Patil, Basavaprabhu L.; Borah, Basanta K.; Resmi, Thulasi R.; Turco, Silvia; Pooggin, Mikhail M.; Hohn, Thomas; Veluthambi, Karuppannan
2016-01-01
The major threat for cassava cultivation on the Indian subcontinent is cassava mosaic disease (CMD) caused by cassava mosaic geminiviruses which are bipartite begomoviruses with DNA A and DNA B components. Indian cassava mosaic virus (ICMV) and Sri Lankan cassava mosaic virus (SLCMV) cause CMD in India. Two isolates of SLCMV infected the cassava cultivar Sengutchi in the fields near Malappuram and Thiruvananthapuram cities of Kerala State, India. The Malappuram isolate was persistent when maintained in the Madurai Kamaraj University (MKU, Madurai, Tamil Nadu, India) greenhouse, whereas the Thiruvananthapuram isolate did not persist. The recovered cassava plants with the non-persistent SLCMV, which were maintained vegetative in quarantine in the University of Basel (Basel, Switzerland) greenhouse, displayed re-emergence of CMD after a six-month period. Interestingly, these plants did not carry SLCMV but carried ICMV. It is interpreted that the field-collected, SLCMV-infected cassava plants were co-infected with low levels of ICMV. The loss of SLCMV in recovered cassava plants, under greenhouse conditions, then facilitated the re-emergence of ICMV. The partial dimer clones of the persistent and non-persistent isolates of SLCMV and the re-emerged isolate of ICMV were infective in Nicotiana benthamiana upon agroinoculation. Studies on pseudo-recombination between SLCMV and ICMV in N. benthamiana provided evidence for trans-replication of ICMV DNA B by SLCMV DNA A. PMID:27690084
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Tooth eruption in a patient with craniometaphyseal dysplasia: case report.
Hayashibara, T; Komura, T; Sobue, S; Ooshima, T
2000-10-01
Craniometaphyseal dysplasia (CMD) is a very rare genetic disorder of bone remodeling caused by osteoclast dysfunction. The clinical and radiographical features of oral findings are presented in a sporadic case of CMD in a child (age 10 years, 7 months). An intraoral examination showed severe malocclusions, including anterior crossbite and deep bite. Furthermore, a radiographic examination showed increased radiopacity of the maxilla and mandibular bones due to hyperostosis and sclerosis of the jaw. There was no root resorption of the canines or molars in the primary dentition, although root formation of the permanent teeth was proceeding. Dental age was calculated to be approximately 1 year, 4 months younger than his chronological age. The eruption speed of the permanent lateral incisors after the gingival emergence was shown to be within normal values, and we discuss whether the canines and premolars in the permanent dentition could erupt or not.
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Kushawaha, Akhilesh Kumar; Rabindran, Ramalingam; Dasgupta, Indranil
2018-03-01
Cassava mosaic disease is a widespread disease of cassava in south Asia and the African continent. In India, CMD is known to be caused by two single-stranded DNA viruses (geminiviruses), Indian cassava mosaic virus (ICMV) and Sri Lankan cassava mosdaic virus (SLCMV). Previously, the diversity of ICMV and SLCMV in India has been studied using PCR, a sequence-dependent method. To have a more in-depth study of the variability of the above viruses and to detect any novel geminiviruses associated with CMD, sequence-independent amplification using rolling circle amplification (RCA)-based methods were used. CMD affected cassava plants were sampled across eighty locations in nine districts of the southern Indian state of Tamil Nadu. Twelve complete sequence of coat protein genes of the resident geminiviruses, comprising 256 amino acid residues were generated from the above samples, which indicated changes at only six positions. RCA followed by RFLP of the 80 samples indicated that most samples (47) contained only SLCMV, followed by 8, which were infected jointly with ICMV and SLCMV. In 11 samples, the pattern did not match the expected patterns from either of the two viruses and hence, were variants. Sequence analysis of an average of 700 nucleotides from 31 RCA-generated fragments of the variants indicated identities of 97-99% with the sequence of a previously reported infectious clone of SLCMV. The evidence suggests low levels of genetic variability in the begomoviruses infecting cassava, mainly in the form of scattered single nucleotide changes.
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New open cluster candidates discovered in the XSTPS-GAC survey
NASA Astrophysics Data System (ADS)
Guo, Jin-Cheng; Zhang, Hua-Wei; Zhang, Hui-Hua; Liu, Xiao-Wei; Yuan, Hai-Bo; Huang, Yang; Wang, Song; Chen, Li; Zhao, Hai-Bin; Liu, Ji-Feng; Chen, Bing-Qiu; Xiang, Mao-Sheng; Tian, Zhi-Jia; Huo, Zhi-Ying; Wang, Chun
2018-03-01
The Xuyi Schmidt Telescope Photometric Survey of the Galactic Anti-center (XSTPS-GAC) is a photometric sky survey that covers nearly 6000 deg2 towards the Galactic Anti-center (GAC) in the g, r, i bands. Half of its survey field is located on the Galactic Anti-center disk, which makes XSTPS-GAC highly suitable to search for new open clusters in the GAC region. In this paper, we report new open cluster candidates discovered in this survey, as well as properties of these open cluster candidates, such as age, distance and reddening, derived by isochrone fitting in the color-magnitude diagram (CMD). These open cluster candidates are stellar density peaks detected in the star density maps by applying the method from Koposov et al. Each candidate is inspected in terms of its true color image composed from three XSTPS-GAC band images. Then its CMD is checked, in order to identify whether the central region stars have a clear isochrone-like trend differing from background stars. The parameters derived from isochrone fitting for these candidates are mainly based on three band photometry of XSTPS-GAC. Moreover, when these new candidates are able to be seen clearly in 2MASS data, their parameters are also derived based on the 2MASS (J – H, J) CMD. There are a total of 320 known open clusters rediscovered and 24 new open cluster candidates discovered in this work. Furthermore, the parameters of these new candidates, as well as another 11 previously known open clusters, are properly determined for the first time.
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Kilic, Özgür; Aoki, Haruhito; Haagensen, Rasmus; Jensen, Claus; Johnson, Urban; Kerkhoffs, Gino M M J; Gouttebarge, Vincent
2017-11-01
The aim of the study was twofold, namely (i) to determine the prevalence of symptoms of common mental disorders (CMDs) among current and retired professional football and handball players and (ii) to explore the relationship of psychosocial stressors with the outcome measures under study. A total of 1155 players were enrolled in an observational study based on a cross-sectional design. Questionnaires based on validated scales were set up and distributed among current and retired professional football and handball players by the Danish football and handball players' union. In professional football, the highest prevalence (4 weeks) of symptoms of CMDs was 18% and 19% for anxiety/depression among current and retired players, respectively. In professional handball, the highest prevalence (4 weeks) of symptoms of CMDs was 26% and 16% for anxiety/depression among current and retired players, respectively. For both the current and retired professional football and handball players, a higher number of severe injuries and recent adverse life events (LE) were related to the presence of symptoms of CMD. Players exposed to severe injuries and/or recent adverse LE were 20-50% times more likely to report symptoms of CMD. The results suggest that it is possible to recognize the population of professional athletes that are more likely to develop symptoms of CMD. This could create the opportunity to intervene preventively on athletes that suffered from severe injury and/or recent adverse LE that could lead to a faster and safer recovery and psychological readiness to return to play.
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NASA Astrophysics Data System (ADS)
Russell, D. M.; Maitra, D.; Dunn, R. J. H.; Fender, R. P.
2011-09-01
It is now established that thermal disc emission and non-thermal jet emission can both play a role at optical/infrared (OIR) wavelengths in X-ray transients. The spectra of the jet and disc components differ, as do their dependence on mass accretion properties. Here we demonstrate that the OIR colour-magnitude diagrams (CMDs) of the evolution of the X-ray transient XTE J1550-564 in outburst can be used to separate the disc from the jet. Monitoring in two wavebands is all that is required. This outburst in 2000 was well studied, and both disc and jet were known to contribute. During the outburst the data follow a well-defined path in the CMD, describing what would be expected from a heated single-temperature blackbody of approximately constant area, except when the data appear redder than this track. This is due to the non-thermal jet component which dominates the OIR moreso during hard X-ray states at high luminosities, and which is quenched in the soft state. The CMD therefore shows state-dependent hysteresis, in analogy with (but not identical to) the well-established X-ray hardness-intensity diagram of black hole transients. The blackbody originates in the X-ray illuminated, likely unwarped, outer accretion disc. We show that the CMD can be approximately reproduced by a model that assumes various correlations between X-ray, OIR disc and OIR jet fluxes. We find evidence for the OIR jet emission to be decoupled from the disc near the peak of the hard state.
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Bioactive coating with low-fouling polymers for the development of biocompatible vascular implants
NASA Astrophysics Data System (ADS)
Thalla, Pradeep Kumar
The replacement of occluded blood vessels and endovascular aneurysm repair (EVAR) are performed with the use of synthetic vascular grafts and stent grafts, respectively. Both implants lead to frequent clinical complications that are different but due to a similar problem, namely the inadequate surface properties of the polymeric biomaterials used (generally polyethylene terephthalate (PET) or expanded polytetrafluoroethylene (ePTFE)). Therefore the general objective of this thesis was to create a versatile bioactive coating on vascular biomaterials that reduce material-induced thrombosis and promote desired cell interactions favorable to tissue healing around implants. The use of low-fouling backgrounds was decided in order to reduce platelet adhesion as well as the non-specific protein adsorption and thus increase the bioactivity of immobilized biomolecules. As part of the preliminary objective, a multi-arm polyethylene glycol (PEG) was chosen to create a versatile low-fouling surface, since the current coating methods are far from being versatile and rely on the availability of compatible functional groups on both PEG and the host surface. This PEG coating method was developed by taking advantage of novel primary amine-rich plasma polymerized coatings (LP). As demonstrated by quartz crystal microbalance with dissipation (QCM-D), fluorescence measurements and platelet adhesion assays, our PEG coatings exhibited low protein adsorption and almost no platelet adhesion after 15 min perfusion in whole blood. Although protein adsorption was not completely abrogated and short-term platelet adhesion assay was clearly insufficient to draw conclusions for long-term prevention of thrombosis in vivo, the low-fouling properties of this PEG coating were sufficient to be exploited for further coupling of bioactive molecules to create bioactive coatings. Therefore, as a part of the second objective, an innovative and versatile bioactive coating was developed on PEG and carboxymethylated dextran (CMD), using the combination of an adhesive peptide (KQAGDV/RGD) and epidermal growth factor (EGF). CMD was chosen as an alternative to PEG due to its better low-fouling properties and the presence of abundant carboxyl terminal groups. Although the QCM-D technique enabled us to optimize the combined immobilization of KQAGDV/RGD and EGF, cell adhesion assay results did not show improvement of vascular smooth muscle cell (VSMC) adhesion on peptide-modified PEG or CMD surfaces. Among the reasons explaining low cell adhesion on peptides grafted low-fouling surfaces is the difficulty of preventing protein adsorption/platelet adhesion without significantly reducing cell adhesion. Preliminary data in our laboratory indicated that CS could be an ideal substrate to find this compromise. For that reason, the final objective of this PhD consisted in evaluating the potential of chondroitin sulfate (CS) coating by comparing its properties with well-known low-fouling polymers such as PEG and CMD. It was shown that CS presents selective low-fouling properties, low-platelet adhesion and pro-endothelial cell (EC) adhesive properties As demonstrated by QCM-D and fluorescence measurements, CS was as effective as PEG in reducing fibrinogen adsorption, but it reduced adsorption of bovine serum albumin (BSA) and fetal bovine serum (FBS) to a lower extent than PEG and CMD surfaces. Whole blood perfusion assays indicated that all three surfaces drastically decreased platelet adhesion and activation to levels significantly lower than PET surfaces. However, while EC adhesion and growth were found to be very limited on PEG and CMD, cell attachment on CS was strong, with focal adhesion points and resistance to shear stress. CS coatings therefore form a low-thrombogenic background promoting the formation of a confluent endothelium layer, which may then act as an active anti-thrombogenic surface. CS coating can also be used to further graft biomolecules. Combination of LP, CS coating followed by GF immobilization shows great promise as a bioactive coating to optimize the biocompatibility and clinical outcome of vascular implants, in particular vascular grafts.
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Color-magnitude Diagrams of the Star-forming Galaxies Ho IX, Cam B, NGC 2976, and UGC 1281
NASA Astrophysics Data System (ADS)
Georgiev, T. B.; Bomans, D. J.
We report results on a study of nearby late type galaxies performed with the 2m RC telescope of the Rozhen NAO with with 1×1 K CCD camera. The scale and the frame size are 0.32''/pix and 5.4'×5.4', respectively. At typical seeing of 1'' the data reach routinely a limiting magnitude of ˜4 mag. With these parameters many nearby galaxies, including the members of the IC 342 and M81 groups can be resolved into star-like and diffuse objects. This allows the determination of several fundamental properties of the galaxies, based on surface photometry and study of the brightest resolved objects. The most crucial parameter is the distance to the galaxy. It can be estimated to a standard error of 20 % using the brightest red and blue stars. Selection of these stars is greatly improved by analysis of the image shapes, which allows to detect diffuse objects, like cluster candidates and background galaxies. Further improvement gives the analysis of color-magnitude (CMD) and color-color diagrams. The CMDs also allow to estimate the age of the most recent star formation event and may hint at the metallicity. The CMDs of the low surface brightness irregular galaxies Ho IX and Cam B are very similar. Especially Cam B seems to be an extreme case of a low-mass star-forming dwarf galaxy. The CMD of NGC 2976 is very similar to this of the star burst galaxy M82 (Georgiev T., 2000, Compt. Rend. Acad. Bulg. Sci. 53/2, 5-8). The edge-on galaxy UGC 1281 is of intermediate star-forming activity, but the CMD is quite sparse.
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de Miranda, Rachel Garcia; Colombo, Ana Paula Vieira
2018-05-01
This short-term randomized controlled trial evaluated the effectiveness of photodynamic therapy (PDT) on clinical success (periapical healing) and on the microbiota of primary endodontic infections. Thirty-two patients presenting mandibular molars with apical periodontitis (one tooth/patient) were selected and randomly allocated into two therapeutic groups: control (chemo-mechanical debridement [CMD]; n = 16) and PDT (CMD + PDT; n = 16). All teeth in both groups had intracanal medication with calcium hydroxide for 7 days before final obturation. Follow-up radiographs were made at 3 and 6 months. Periapical healing was evaluated by the periapical index (PAI). Samples were obtained at baseline, after CMD with or without PDT, and just before root filling to determine the frequency and levels of 37 taxa by checkerboard. Significant decreases in PAI scores were observed in both groups over time, although at 6 months, the PDT group presented a significantly better healing score than the control (p < 0.05). At baseline, the most prevalent species in all samples were Candida albicans (46.9%), Dialister pneumosintes (31.2%), Prevotella nigrescens (28.2%), Prevotella tannerae (28.1%), and Peptostreptococcus anaerobius (25%). Most species reduced over time in both groups, and no significant differences in frequency and levels of the tested species were observed between groups in any time point evaluated. C. albicans and D. pneumosintes were still detected in high frequency in both groups at 3 months post-therapy. Conventional endodontic therapy with or without PDT is effective in reducing microbial load, resulting in periapical healing. Nevertheless, adjunctive PDT provides better periapical healing at 6-month follow-up. Teeth with apical periodontitis treated with PDT adjunct to conventional treatment would demonstrate superior healing and reduction of microorganisms.
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Wändell, Per E; de Waard, Anne-Karien M; Holzmann, Martin J; Gornitzki, Carl; Lionis, Christos; de Wit, Niek; Søndergaard, Jens; Sønderlund, Anders L; Kral, Norbert; Seifert, Bohumil; Korevaar, Joke C; Schellevis, François G; Carlsson, Axel C
2018-01-29
The aim of this study is to identify potential facilitators and barriers for health care professionals to undertake selective prevention of cardiometabolic diseases (CMD) in primary health care. We developed a search string for Medline, Embase, Cinahl and PubMed. We also screened reference lists of relevant articles to retain barriers and facilitators for prevention of CMD. We found 19 qualitative studies, 7 quantitative studies and 2 mixed qualitative and quantitative studies. In terms of five overarching categories, the most frequently reported barriers and facilitators were as follows: Structural (barriers: time restraints, ineffective counselling and interventions, insufficient reimbursement and problems with guidelines; facilitators: feasible and effective counselling and interventions, sufficient assistance and support, adequate referral, and identification of obstacles), Organizational (barriers: general organizational problems, role of practice, insufficient IT support, communication problems within health teams and lack of support services, role of staff, lack of suitable appointment times; facilitators: structured practice, IT support, flexibility of counselling, sufficient logistic/practical support and cooperation with allied health staff/community resources, responsibility to offer and importance of prevention), Professional (barriers: insufficient counselling skills, lack of knowledge and of experience; facilitators: sufficient training, effective in motivating patients), Patient-related factors (barriers: low adherence, causes problems for patients; facilitators: strong GP-patient relationship, appreciation from patients), and Attitudinal (barriers: negative attitudes to prevention; facilitators: positive attitudes of importance of prevention). We identified several frequently reported barriers and facilitators for prevention of CMD, which may be used in designing future implementation and intervention studies. © The Author(s) 2018. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.
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Bennett, Ian M; Schott, Whitney; Krutikova, Sofya; Behrman, Jere R
2016-02-01
Extend analyses of maternal mental health and infant growth in low- and middle-income countries (LMICs) to children through age eight years, and broaden analyses to cognitive and psychosocial outcomes. Community-based longitudinal cohort study in four LMICs (Ethiopia, India, Peru and Vietnam). Surveys and anthropometric assessments were carried out when the children were approximately ages 1, 5 and 8 years. Risk of maternal common mental disorders (rCMDs) was assessed with the Self-Reporting Questionnaire (SRQ)-20 (score ≥8). Rural and urban as well as low- and middle-income communities. 7722 mothers and their children. Child stunting and underweight (Z score ≤2 of height and weight for age), and <20th centile for: cognitive development (Peabody Picture Vocabulary Test), and the psychosocial outcomes self pride and life satisfaction. A high rate of rCMD, stunting and underweight was seen in the cohorts. After adjusting for confounders, significant associations were found between maternal rCMDs and growth variables in the first year of life, with persistence to age 8 years in India and Vietnam, but not in the other countries. India and Vietnam also showed significant associations between rCMDs and lower cognitive development. After adjustment, rCMD was associated with low life satisfaction in Ethiopia but not in the other cohorts. Associations of maternal rCMD in the first year of life with child outcomes varied across the study cohorts and, in some cases, persisted across the first 8 years of life of the child, and included growth, cognitive development and psychosocial domains. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/
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Bean, Jonathan F.; Kiely, Dan K.; LaRose, Sharon; Goldstein, Richard; Frontera, Walter R.; Leveille, Suzanne G.
2010-01-01
Objectives Mobility as measured by the Short Physical Performance Battery (SPPB) or habitual Gait Speed (GS) is predictive of mortality and disability among older adults. Clinically meaningful changes of these measures have been identified. Among physiologic attributes commonly targeted in rehabilitation, we sought to identify those attributes in which changes led to clinically meaningful differences (CMD) in the mobility outcomes. Participants Community-dwelling, mobility-limited older adults (n=116) participating in a 16-week randomized controlled trial (RCT) of two modes of exercise Setting Outpatient rehabilitation centers Design Secondary analysis of data collected for a RCT of exercise using binary outcomes defined by recording a large CMD (SPPB=1 unit; GS=.1m/s). Iterative models were performed to evaluate possible confounding between physiologic variables and relevant covariates. Measures Physiologic measures included leg power, leg strength, balance as measured by the Performance Oriented Mobility Assessment (POMA), rate pressure product (RPP) at the maximal stage of an exercise tolerance test. Outcomes included GS and SPPB. Leg power and leg strength were measured using computerized pneumatic strength training equipment and recorded in Watts and Newtons respectively. Results Participants were 68% female, had a mean age of 75.2 years, with a mean of 5.5 chronic conditions and a baseline mean SPPB score of 8.7. After controlling for age, site, group assignment, and baseline outcome values, leg power was the only attribute in which changes were significantly associated with a large CMD in SPPB (OR 1.48, 95% CI 1.09, 2.02) and GS (OR1.31, 95% CI 1.01, 1.70). Conclusion Improvements in leg power, independent of strength, appear to make an important contribution towards clinically meaningful improvements in both SPPB and GS. PMID:21143443
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Karasz, Alison; Patel, Viraj; Kabita, Mahbhooba; Shimu, Parvin
2013-01-01
Although common mental disorder (CMD) is highly prevalent among South Asian immigrant women, they rarely seek mental treatment. This may be owing in part to the lack of conceptual synchrony between medical models of mental disorder and the social models of distress common in South Asian communities. Furthermore, common mental health screening and diagnostic measures may not adequately capture distress in this group. Community-based participatory research (CBPR) is ideally suited to help address measurement issues in CMD as well as to develop culturally appropriate treatment models. To use participatory methods to identify an appropriate, culturally specific mental health syndrome and develop an instrument to measure this syndrome. We formed a partnership between researchers, clinicians, and community members. The partnership selected a culturally specific model of emotional distress/illness, "tension," as a focus for further study. Partners developed a scale to measure Tension and tested the new scale on 162 Bangladeshi immigrant women living in the Bronx. The 24-item "Tension Scale" had high internal consistency (α = 0.83). On bivariate analysis, the scale significantly correlated in the expected direction with depressed as measured by the Patient Health Questionnaire (PHQ-2), age, education, self-rated health, having seen a physician in the past year, and other variables. Using participatory techniques, we created a new measure designed to assess CMD in an isolated immigrant group. The new measure shows excellent psychometric properties and will be helpful in the implementation of a community-based, culturally synchronous intervention for depression. We describe a useful strategy for the rapid development and field testing of culturally appropriate measures of mental distress and disorder.
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Mobilization of phenol and dichlorophenol in unsaturated soils by non-uniform electrokinetics.
Luo, Qishi; Zhang, Xihui; Wang, Hui; Qian, Yi
2005-06-01
The poor mobility of organic pollutants in contaminated sites frequently results in slow remediation processes. Organics, especially hydrophobic compounds, are generally retained strongly in soil matrix as a result of sorption, sequestration, or even formation into non-aqueous-phase liquids and their mobility is thus greatly reduced. The objective of this study was to evaluate the feasibility of using non-uniform electrokinetic transport processes to enhance the mobility of organic pollutants in unsaturated soils with no injection reagents. Phenol and 2,4-dichlorophenol (2,4-DCP), and kaolin and a natural sandy loam soil were selected as model organics and soils, respectively. The results showed that non-uniform electrokinetics can accelerate the desorption and movement of phenol and 2,4-DCP in unsaturated soils. Electromigration and electroosmotic flow were the main driving forces, and their role in the mobilization of phenol and 2,4-DCP varied with soil pH. The movement of 2,4-DCP in the sandy loam towards the anode (about 1.0 cmd(-1)V(-1)) was 1.0-1.5 cmd(-1)V(-1) slower than that in the kaolin soil, but about 0.5 cmd(-1)V(-1) greater than that of phenol in the sandy loam. When the sandy loam was adjusted to pH 9.3, the movement of phenol and 2,4-DCP towards the anode was about twice and five times faster than that at pH 7.7, respectively. The results also demonstrated that the movement of phenol and 2,4-DCP in soils can be easily controlled by regulating the operational mode of electric field. It is believed that non-uniform electrokinetics has the potential for practical application to in situ remediation of organics-contaminated sites.
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Generalized analytical model for benthic water flux forced by surface gravity waves
King, J.N.; Mehta, A.J.; Dean, R.G.
2009-01-01
A generalized analytical model for benthic water flux forced by linear surface gravity waves over a series of layered hydrogeologic units is developed by adapting a previous solution for a hydrogeologic unit with an infinite thickness (Case I) to a unit with a finite thickness (Case II) and to a dual-unit system (Case III). The model compares favorably with laboratory observations. The amplitude of wave-forced benthic water flux is shown to be directly proportional to the amplitude of the wave, the permeability of the hydrogeologic unit, and the wave number and inversely proportional to the kinematic viscosity of water. A dimensionless amplitude parameter is introduced and shown to reach a maximum where the product of water depth and the wave number is 1.2. Submarine groundwater discharge (SGD) is a benthic water discharge flux to a marine water body. The Case I model estimates an 11.5-cm/d SGD forced by a wave with a 1 s period and 5-cm amplitude in water that is 0.5-m deep. As this wave propagates into a region with a 0.3-m-thick hydrogeologic unit, with a no-flow bottom boundary, the Case II model estimates a 9.7-cm/d wave-forced SGD. As this wave propagates into a region with a 0.2-m-thick hydrogeologic unit over an infinitely thick, more permeable unit, the Case III quasi-confined model estimates a 15.7-cm/d wave-forced SGD. The quasi-confined model has benthic constituent flux implications in coral reef, karst, and clastic regions. Waves may undermine tracer and seepage meter estimates of SGD at some locations. Copyright 2009 by the American Geophysical Union.
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Eni, Angela O; Efekemo, Oghenevwairhe P; Soluade, Mojisola G; Popoola, Segun I; Atayero, Aderemi A
2018-08-01
Cassava mosaic disease (CMD) is one of the most economically important viral diseases of cassava, an important staple food for over 800 million people in the tropics. Although several Cassava mosaic virus species associated with CMD have been isolated and characterized over the years, several new super virulent strains of these viruses have evolved due to genetic recombination between diverse species. In this data article, field survey data collected from 184 cassava farms in 12 South Western and North Central States of Nigeria in 2015 are presented and extensively explored. In each State, one cassava farm was randomly selected as the first farm and subsequent farms were selected at 10 km intervals, except in locations were cassava farms are sporadically located. In each selected farm, 30 cassava plants were sampled along two diagonals and all selected plant was scored for the presence or absence of CMD symptoms. Cassava mosaic disease incidence and associated whitefly vectors in South West and North Central Nigeria are explored using relevant descriptive statistics, box plots, bar charts, line graphs, and pie charts. In addition, correlation analysis, Analysis of Variance (ANOVA), and multiple comparison post-hoc tests are performed to understand the relationship between the numbers of whiteflies counted, uninfected farms, infected farms, and the mean of symptom severity in and across the States under investigation. The data exploration provided in this data article is considered adequate for objective assessment of the incidence and symptom severity of cassava mosaic disease and associated whitefly vectors in farmers' fields in these parts of Nigeria where cassava is heavily cultivated.
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van den Berk-Clark, Carissa; Secrest, Scott; Walls, Jesse; Hallberg, Ellen; Lustman, Patrick J; Schneider, F David; Scherrer, Jeffrey F
2018-05-01
Research has shown that posttraumatic stress disorder (PTSD) increases the risk of development of cardiometabolic disease (CMD) including cardiovascular disease and diabetes. Whether PTSD is also associated with behavioral risk factors (e.g., diet, exercise, smoking and obesity) for CMD, is less clear. PubMed, Web of Science, and Scopus databases were searched to obtain papers published between 1980-2016. Studies were reviewed for quality using the Quality of Cohort screen. Significance values, odds ratios (OR), 95% confidence intervals (CI), and tests of homogeneity of variance were calculated. A total of 1,349 studies were identified from our search and 29 studies met all eligibility criteria. Individuals with PTSD were 5% less likely to have healthy diets (pooled adjusted OR = 0.95; 95% CI: 0.92, 0.98), 9% less likely to engage in physical activity (pooled adjusted OR = 0.91; 95% CI: 0.88, 0.93), 31% more likely to be obese (pooled adjusted OR = 1.31; 95% CI:1.25, 1.38), and about 22% more likely to be current smokers (pooled adjusted OR = 1.22; 95% CI: 1.19, 1.26), than individuals without PTSD. Evidence shows PTSD is associated with reduced healthy eating and physical activity, and increased obesity and smoking. The well-established association between PTSD and metabolic and cardiovascular disease may be partly due to poor diet, sedentary lifestyle, high prevalence of obesity, and co-occurring smoking in this population. The well-established association of PTSD with CMD is likely due in part to poor health behaviors in this patient population. (PsycINFO Database Record (c) 2018 APA, all rights reserved).
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Norris, John E.; Yong, David; Dotter, Aaron
We investigate the color–magnitude diagram (CMD) of the Carina dwarf spheroidal galaxy using data of Stetson et al. and synthetic CMDs based on isochrones of Dotter et al., in terms of the parameters [Fe/H], age, and [ α /Fe], for the cases when (i) [ α /Fe] is held constant and (ii) [ α /Fe] is varied. The data are well described by four basic epochs of star formation, having [Fe/H] = −1.85, −1.5, −1.2, and ∼−1.15 and ages ∼13, 7, ∼3.5, and ∼1.5 Gyr, respectively (for [ α /Fe] = 0.1, constant [ α /Fe], and [ α /Fe]more » = 0.2, 0.1, −0.2, −0.2, variable [ α /Fe]), with small spreads in [Fe/H] and age of order 0.1 dex and 1–3 Gyr. Within an elliptical radius 13.′1, the mass fractions of the populations, at their times of formation, were (in decreasing age order) 0.34, 0.39, 0.23, and 0.04. This formalism reproduces five observed CMD features (two distinct subgiant branches of old and intermediate-age populations, two younger, main-sequence components, and the small color dispersion on the red giant branch (RGB). The parameters of the youngest population are less certain than those of the others, and given it is less centrally concentrated, it may not be directly related to them. High-resolution spectroscopically analyzed RGB samples appear statistically incomplete compared with those selected using radial velocity, which contain bluer stars comprising ∼5%–10% of the samples. We conjecture these objects may, at least in part, be members of the youngest population. We use the CMD simulations to obtain insight into the population structure of Carina's upper RGB.« less
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Working hours and common mental disorders in English police officers.
Houdmont, J; Randall, R
2016-12-01
There is a paucity of evidence on working hours and their psychological correlates in police officers of the federated ranks in England. An exploratory study to establish the extent to which a sample of English police officers worked long hours and the association between long working hours and common mental disorder (CMD). Officers of the federated ranks (constable, sergeant, inspector) from two English county forces completed a questionnaire to report their typical weekly working hours and symptoms of CMD. We also collected socio- and occupational-demographic data. We defined long working hours as ≥49 h in a typical week in accordance with 48-h weekly limit specified in the 1993 European Directive on the Organisation of Working Time. We established associations between long working hours and self-reported CMDs using binary logistic regression to generate odds ratios (ORs) and 95% confidence intervals (CIs) adjusted for potential confounding variables. Twenty-seven per cent (n = 327/1226) of respondents reported long working hours. The ORs for psychological distress (OR 2.05, 95% CI 1.57-2.68), emotional exhaustion (OR 1.99, 95% CI 1.52-2.59), and depersonalization (OR 1.30, 95% CI 1.00-1.71) were significantly increased for long working hours after adjustment for socio- and occupational-demographic characteristics. More than one quarter of sampled police officers reported working long hours and were significantly more likely to report CMD. National and longitudinal research is required to confirm these findings, which suggest management of working hours may effectively promote psychological well-being. © The Author 2016. Published by Oxford University Press on behalf of the Society of Occupational Medicine. All rights reserved. For Permissions, please email: journals.permissions@oup.com.
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The Populations of Carina. I. Decoding the Color-Magnitude Diagram
NASA Astrophysics Data System (ADS)
Norris, John E.; Yong, David; Venn, Kim A.; Dotter, Aaron; Casagrande, Luca; Gilmore, Gerard
2017-06-01
We investigate the color-magnitude diagram (CMD) of the Carina dwarf spheroidal galaxy using data of Stetson et al. and synthetic CMDs based on isochrones of Dotter et al., in terms of the parameters [Fe/H], age, and [α/Fe], for the cases when (I) [α/Fe] is held constant and (II) [α/Fe] is varied. The data are well described by four basic epochs of star formation, having [Fe/H] = -1.85, -1.5, -1.2, and ˜-1.15 and ages ˜13, 7, ˜3.5, and ˜1.5 Gyr, respectively (for [α/Fe] = 0.1, constant [α/Fe], and [α/Fe] = 0.2, 0.1, -0.2, -0.2, variable [α/Fe]), with small spreads in [Fe/H] and age of order 0.1 dex and 1-3 Gyr. Within an elliptical radius 13.‧1, the mass fractions of the populations, at their times of formation, were (in decreasing age order) 0.34, 0.39, 0.23, and 0.04. This formalism reproduces five observed CMD features (two distinct subgiant branches of old and intermediate-age populations, two younger, main-sequence components, and the small color dispersion on the red giant branch (RGB). The parameters of the youngest population are less certain than those of the others, and given it is less centrally concentrated, it may not be directly related to them. High-resolution spectroscopically analyzed RGB samples appear statistically incomplete compared with those selected using radial velocity, which contain bluer stars comprising ˜5%-10% of the samples. We conjecture these objects may, at least in part, be members of the youngest population. We use the CMD simulations to obtain insight into the population structure of Carina's upper RGB.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Schombert, James; McGaugh, Stacy, E-mail: jschombe@uoregon.edu, E-mail: stacy.mcgaugh@case.edu
2015-09-15
We present WFC3 observations of three low surface brightness (LSB) galaxies from the Schombert et al. LSB catalog that are within 11 Mpc of the Milky Way. Deep imaging at F336W, F555W, and F814W allow the construction of the V − I color–magnitude diagrams (CMD) to M{sub I} = −2. Overall 1869, 465, and 501 stellar sources are identified in the three LSB galaxies F415-3, F608-1, and F750-V1, respectively. The spatial distribution of young blue stars matches the Hα maps from ground-based imaging, indicating that star formation in LSB galaxies follows the same style as in other irregular galaxies. Severalmore » star complexes are identified, matching regions of higher surface brightness as seen from ground-based imaging. The CMD for each LSB galaxy has a similar morphology to Local Volume (LV) dwarf galaxies (i.e., a blue main sequence, blue and red He burning branches, and asymptotic giant branch (AGB) stars). The LSB CMD’s distinguish themselves from nearby dwarf CMD’s by having a higher proportion of blue main sequence stars and fewer AGB stars than expected from their mean metallicities. Current [Fe/H] values below −0.6 are deduced from the position of the red helium-burning branch (rHeB) stars in the V − I diagram. The distribution of stars on the blue helium-burning branch (bHeB) and rHeB from the U − V and V − I CMD indicate a history of constant star formation for the last 100 Myr.« less
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Structural basis for drug-induced allosteric changes to human β-cardiac myosin motor activity
Winkelmann, Donald A.; Forgacs, Eva; Miller, Matthew T.; Stock, Ann M.
2015-01-01
Omecamtiv Mecarbil (OM) is a small molecule allosteric effector of cardiac myosin that is in clinical trials for treatment of systolic heart failure. A detailed kinetic analysis of cardiac myosin has shown that the drug accelerates phosphate release by shifting the equilibrium of the hydrolysis step towards products, leading to a faster transition from weak to strong actin-bound states. The structure of the human β-cardiac motor domain (cMD) with OM bound reveals a single OM-binding site nestled in a narrow cleft separating two domains of the human cMD where it interacts with the key residues that couple lever arm movement to the nucleotide state. In addition, OM induces allosteric changes in three strands of the β-sheet that provides the communication link between the actin-binding interface and the nucleotide pocket. The OM-binding interactions and allosteric changes form the structural basis for the kinetic and mechanical tuning of cardiac myosin. PMID:26246073
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van Ballegooijen, Wouter; Riper, Heleen; Donker, Tara; Martin Abello, Katherina; Marks, Isaac; Cuijpers, Pim
2012-01-01
The advent of web-based treatments for anxiety disorders creates a need for quick and valid online screening instruments, suitable for a range of social groups. This study validates a single-item multimedia screening instrument for agoraphobia, part of the Visual Screener for Common Mental Disorders (VS-CMD), and compares it with the text-based agoraphobia items of the PDSS-SR. The study concerned 85 subjects in an RCT of the effects of web-based therapy for panic symptoms. The VS-CMD item and items 4 and 5 of the PDSS-SR were validated by comparing scores to the outcomes of the CIDI diagnostic interview. Screening for agoraphobia was found moderately valid for both the multimedia item (sensitivity.81, specificity.66, AUC.734) and the text-based items (AUC.607–.697). Single-item multimedia screening for anxiety disorders should be further developed and tested in the general population and in patient, illiterate and immigrant samples. PMID:22844391
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Comfort and microbial barrier properties of garments worn next to the skin
NASA Astrophysics Data System (ADS)
Kopitar, D.; Rogina-Car, B.; Skenderi, Z.
2017-10-01
Compared with viscose fibre, modal fibre is characterized by some advantageous properties such as higher dry and wet tenacities, higher wet modulus, lower water retention capacity and lower level of swelling. Impact of different knitted fabric structure made of cotton and 97 % CMD/3 % EL fibres on thermo-physiological comfort and microbial barrier properties were investigated. All knitted fabrics have very good physiological properties. The microbial barrier permeability of knitted fabric after extreme contamination with bacterial spores in dry state showed that double jersey offered more effective microbial barrier than the single jersey knitted fabrics respectively the greater thickness of double jersey knitted fabric provide more difficult barrier to bacterial spores to pass. In wet state all knitted fabrics have more effective microbial barrier which could be explained by cellulose fibres swelling. In wet state 97 % CMD/3 % EL single jersey knitted fabric have more effective microbial barrier then cotton double and single jersey knitted fabrics.
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Groundwater inflow measurements in wetland systems
Hunt, Randy J.; Krabbenhoft, David P.; Anderson, Mary P.
1996-01-01
Our current understanding of wetlands is insufficient to assess the effects of past and future wetland loss. While knowledge of wetland hydrology is crucial, groundwater flows are often neglected or uncertain. In this paper, groundwater inflows were estimated in wetlands in southwestern Wisconsin using traditional Darcy's law calculations and three independent methods that included (1) stable isotope mass balances, (2) temperature profile modeling, and (3) numerical water balance modeling techniques. Inflows calculated using Darcy's law were lower than inflows estimated using the other approaches and ranged from 0.02 to 0.3 cm/d. Estimates obtained using the other methods generally were higher (0.1 to 1.1 cm/d) and showed similar spatial trends. An areal map of groundwater flux generated by the water balance model demonstrated that areas of both recharge and discharge exist in what is considered a regional discharge area. While each method has strengths and weaknesses, the use of more than one method can reduce uncertainty in the estimates.
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2008-03-01
Molecular Dynamics Simulations 5 Theory: Equilibrium Molecular Dynamics Simulations 6 Theory: Non...Equilibrium Molecular Dynamics Simulations 8 Carbon Nanotube Simulations : Approach and results from equilibrium and non-equilibrium molecular dynamics ...touched from the perspective of molecular dynamics simulations . However, ordered systems such as “Carbon Nanotubes” have been investigated in terms
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RACE AND UNEQUAL EXPOSURE TO POLYCHLORINATED COMPOUNDS - THE ROLE OF DIET
Max Weintraub, MS, Toxics Office, US Environmental Protection Agency, 75 Hawthorne Street, Mail Code CMD-4, San Francisco, CA 94105 and Linda S. Birnbaum, PhD, Experimental Toxicology Division, NHEERL, US EPA, 66 USEPA Mailroom, Research Triangle Park, NC 27711
The Centers for... -
Enzymatic Kinetic Isotope Effects from First-Principles Path Sampling Calculations.
Varga, Matthew J; Schwartz, Steven D
2016-04-12
In this study, we develop and test a method to determine the rate of particle transfer and kinetic isotope effects in enzymatic reactions, specifically yeast alcohol dehydrogenase (YADH), from first-principles. Transition path sampling (TPS) and normal mode centroid dynamics (CMD) are used to simulate these enzymatic reactions without knowledge of their reaction coordinates and with the inclusion of quantum effects, such as zero-point energy and tunneling, on the transferring particle. Though previous studies have used TPS to calculate reaction rate constants in various model and real systems, it has not been applied to a system as large as YADH. The calculated primary H/D kinetic isotope effect agrees with previously reported experimental results, within experimental error. The kinetic isotope effects calculated with this method correspond to the kinetic isotope effect of the transfer event itself. The results reported here show that the kinetic isotope effects calculated from first-principles, purely for barrier passage, can be used to predict experimental kinetic isotope effects in enzymatic systems.
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77 FR 23665 - Procurement List Proposed Additions
Federal Register 2010, 2011, 2012, 2013, 2014
2012-04-20
...: Services Service Type/Location: Mailroom Operations, Official Mail Distribution Center, 1 Rock Island Arsenal, Building 132, Rock Island, IL. NPA: The Arc of the Quad Cities Area, Rock Island, IL. Contracting Activity: Dept of the ARMY, W4MM USA Joint Munitions CMD, Rock Island, IL. Service Type/Location: Custodial...
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A concurrent multiscale micromorphic molecular dynamics
DOE Office of Scientific and Technical Information (OSTI.GOV)
Li, Shaofan, E-mail: shaofan@berkeley.edu; Tong, Qi
2015-04-21
In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from firstmore » principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation.« less
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A Real-Time All-Atom Structural Search Engine for Proteins
Gonzalez, Gabriel; Hannigan, Brett; DeGrado, William F.
2014-01-01
Protein designers use a wide variety of software tools for de novo design, yet their repertoire still lacks a fast and interactive all-atom search engine. To solve this, we have built the Suns program: a real-time, atomic search engine integrated into the PyMOL molecular visualization system. Users build atomic-level structural search queries within PyMOL and receive a stream of search results aligned to their query within a few seconds. This instant feedback cycle enables a new “designability”-inspired approach to protein design where the designer searches for and interactively incorporates native-like fragments from proven protein structures. We demonstrate the use of Suns to interactively build protein motifs, tertiary interactions, and to identify scaffolds compatible with hot-spot residues. The official web site and installer are located at http://www.degradolab.org/suns/ and the source code is hosted at https://github.com/godotgildor/Suns (PyMOL plugin, BSD license), https://github.com/Gabriel439/suns-cmd (command line client, BSD license), and https://github.com/Gabriel439/suns-search (search engine server, GPLv2 license). PMID:25079944
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A real-time all-atom structural search engine for proteins.
Gonzalez, Gabriel; Hannigan, Brett; DeGrado, William F
2014-07-01
Protein designers use a wide variety of software tools for de novo design, yet their repertoire still lacks a fast and interactive all-atom search engine. To solve this, we have built the Suns program: a real-time, atomic search engine integrated into the PyMOL molecular visualization system. Users build atomic-level structural search queries within PyMOL and receive a stream of search results aligned to their query within a few seconds. This instant feedback cycle enables a new "designability"-inspired approach to protein design where the designer searches for and interactively incorporates native-like fragments from proven protein structures. We demonstrate the use of Suns to interactively build protein motifs, tertiary interactions, and to identify scaffolds compatible with hot-spot residues. The official web site and installer are located at http://www.degradolab.org/suns/ and the source code is hosted at https://github.com/godotgildor/Suns (PyMOL plugin, BSD license), https://github.com/Gabriel439/suns-cmd (command line client, BSD license), and https://github.com/Gabriel439/suns-search (search engine server, GPLv2 license).
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Military Post Office Mail Distribution Scheme (MPOMDS)
1990-04-01
VIENNA) 09667-0001 AMERICAN EMBASSY BELGIUM (BRUSSELS) 34032-0001 AMERICAN EMBASSY BOLIVIA (LA PAZ) 34030-0001 AMERICAN EMBASSY BRAZIL (BRASILA) 34033...1801 3 INF DIV, NCO ACADEMY 09036- 2018 3 INF, REPL DET 09701-1815 3 MATERIAL MAINT CMD 09182-1823 3 MED BN 09164-3443 3 MED DET 09164-3433 3 MED DET
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ERIC Educational Resources Information Center
Abraham, Lee B.; Williams, Lawrence
2011-01-01
This article proposes a multiliteracies-based pedagogical framework for the analysis of computer-mediated discourse (CMD) in order to give students increased access to expanded discourse options that are available in online communication environments and communities (i.e., beyond the classroom). Through the analysis of excerpts and a corpus of…
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IMPRINT Analysis of an Unmanned Air System Geospatial Information Process
2008-07-01
1 COMMANDANT USAADASCH ATSA CD AMSRD ARL HR ME DR HAWLEY 5800 CARTER RD FT BLISS TX 79916-3802 1 ARMY RSCH LABORATORY - HRED...STE 1172 BLDG 51005 FT HUACHUCA AZ 85613-7069 5 MARINE CORPS SYSTEMS CMD PM-ICE A SCHWEIZER 2201A WILLIS ST QUANTICO VA 22134-6050
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The star formation history in the Andromeda halo
NASA Astrophysics Data System (ADS)
Brown, Thomas M.
I present the preliminary results of a program to measure the star formation history in the halo of the Andromeda galaxy. Using the Advanced Camera for Surveys (ACS) on the Hubble Space Telescope, we obtained the deepest optical images of the sky to date, in a field on the southeast minor axis of Andromeda, 51' (11 kpc) from the nucleus. The resulting color-magnitude diagram (CMD) contains approximately 300,000 stars and extends more than 1.5 mag below the main sequence turnoff, with 50% completeness at V = 30.7 mag. We interpret this CMD using comparisons to ACS observations of five Galactic globular clusters through the same filters, and through χ2-fitting to a finely-spaced grid of calibrated stellar population models. We find evidence for a major (~30%) intermediate-age (6-8 Gyr) metal-rich ([Fe/H])>-0.5) population in the Andromeda halo, along with a significant old metal-poor population akin to that in the Milky Way halo. The large spread in ages suggests that the Andromeda halo formed as a result of a more violent merging history than that in our own Milky Way.
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Woodhead, Charlotte; Aschan, Lisa; Lynskey, Michael T; Polling, Catherine; Goodwin, Laura; Hatch, Stephani L
2015-03-01
This study investigates evidence of a selective influence of mental health in meeting residential mobility preferences. Data from two waves of Understanding Society (the UK Household Longitudinal Study) were used to identify four preference-mobility groups ('desired stayers', 'entrapped', 'desired movers', 'displaced'). Associations between mental health (symptoms of common mental disorder, CMD) and preference-mobility groups were measured both before and after residential moves. Those identified with CMD at baseline were at greater risk of being both in the 'entrapped' and the 'desired mover' groups, relative to the 'desired stayer' group in the following year. The association between preference-mobility group and subsequent poorer mental health was found among both groups that failed to meet their mobility preferences ('entrapped' and 'displaced'). This study finds evidence for a selective influence of mental health - such that those with poorer mental health are less likely to achieve a desired residential move, and highlights the importance of considering a bidirectional relationship between residential mobility and mental health. Copyright © 2015 Elsevier Ltd. All rights reserved.
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Fathi, Farzaneh; Mohammadzadeh-Aghdash, Hossein; Sohrabi, Yousef; Dehghan, Parvin; Ezzati Nazhad Dolatabadi, Jafar
2018-04-25
Ascorbyl palmitate (AP) and ascorbyl stearate (AS) are examples of food additives, which have extensive use in food industry. In this study, we evaluated the interaction of bovine serum albumin (BSA) with AP and AS using surface plasmon resonance (SPR). In order to immobilize BSA, carboxymethyl dextran hydrogel (CMD) Au chip was used. After activation of carboxylic groups, BSA was immobilized onto the CMD chip through covalent amide binding formation. AP and AS binding to immobilized BSA at different concentrations was assessed. The dose-response sensorgrams of BSA upon increasing concentration of AP and AS have been shown. The low value of equilibrium dissociation constant or affinity unit (K D ) showed high affinity of both AP and AS to BSA. The K D value for binding of AP and AS to BSA were 4.09 × 10 -5 and 1.89 × 10 -5 , at 25 °C. Overall, the attained results showed that AP and AS molecules can bind to BSA. Copyright © 2017 Elsevier Ltd. All rights reserved.
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Paynter, Sally; Russell, David A
2002-10-01
Recently, the observation of pH-induced conformational changes of biomolecules supported on carboxymethyldextran (CMD)-coated surfaces measured using surface plasmon resonance (SPR) has been reported. However, it is apparent that the evidence reported in the literature is ambiguous. The research presented in this paper describes investigations to study the changing SPR signal of immobilized biomolecules as a function of varying pH, to provide a detailed understanding of the origin of the pH-induced changes in the SPR profile. SPR measurements were performed with cytochrome c, concanavalin A, and poly-L-lysine, biomolecules that exhibit diverse conformational responses to changing pH, covalently immobilized onto CMD-coated supports. These SPR measurements were supported by circular dichroism (CD) solution studies. The SPR profiles recorded were not consistent with the conformational transitions of the biomolecules as observed using CD. An alternative explanation for the observed shifts in SPR is proposed, which explains the SPR profiles in terms of electrostatic interaction effects between the immobilized biomolecules and the carboxymethyldextran matrix.
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Evidence for a Significant Intermediate-Age Population in the M31 Halo from Main Sequence Photometry
NASA Technical Reports Server (NTRS)
Brown, Thomas M.; Ferguson, Henry C.; Smith, Ed; Kimble, Randy A.; Sweigart, Allen V.; Renzini, Alvio; Rich, R. Michael; Vandenberg, Don A.
2003-01-01
We present a color-magnitude diagram (CMD) for a minor-axis field in the halo of the Andromeda galaxy (M3l), 51 arcmin (11 kpc) from the nucleus. These observations, taken with the Advanced Camera for Surveys (ACS) on the Hubble Space Telescope, are the deepest optical images yet obtained, attaining 50% completeness at m(sub v) = 30.7 mag. The CMD, constructed from approx. 3 x 10(exp 5) stars, reaches more than 1.5 mag fainter than the old main-sequence turnoff. Our analysis is based on direct comparisons to ACS observations of four globular clusters through the same filters, as well as chi square fitting to a finely-spaced grid of calibrated stellar-population models. We find that the M31 halo contains a major (approx. 30% by mass) intermediate-age (6-8 Gyr) metal-rich ([Fe/H] greater than -0.5) population, as well as a significant globular-cluster age (11-13.5 Gyr) metal-poor population. These findings support the idea that galaxy mergers played an important role in the formation of the M31 halo.
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Goodwin, Laura; Jones, Margaret; Rona, Roberto J; Sundin, Josefin; Wessely, Simon; Fear, Nicola T
2012-05-01
Delayed-onset posttraumatic stress disorder (PTSD) is defined as onset at least 6 months after a traumatic event. This study investigates the prevalence of delayed-onset PTSD in 1397 participants from a two-phase prospective cohort study of UK military personnel. Delayed-onset PTSD was categorized as participants who did not meet the criteria for probable PTSD (assessed using the PTSD Checklist Civilian version) at phase 1 but met the criteria by phase 2. Of the participants, 3.5% met the criteria for delayed-onset PTSD. Subthreshold PTSD, common mental disorder (CMD), poor/fair self-reported health, and multiple physical symptoms at phase 1 and the onset of alcohol misuse or CMD between phases 1 and 2 were associated with delayed-onset PTSD. Delayed-onset PTSD exists in this UK military sample. Military personnel who developed delayed-onset PTSD were more likely to have psychological ill-health at an earlier assessment, and clinicians should be aware of the potential comorbidity in these individuals, including alcohol misuse. Leaving the military or experiencing relationship breakdown was not associated.
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Ciardo, Delia; Gerardi, Marianna Alessandra; Vigorito, Sabrina; Morra, Anna; Dell'acqua, Veronica; Diaz, Federico Javier; Cattani, Federica; Zaffino, Paolo; Ricotti, Rosalinda; Spadea, Maria Francesca; Riboldi, Marco; Orecchia, Roberto; Baroni, Guido; Leonardi, Maria Cristina; Jereczek-Fossa, Barbara Alicja
2017-04-01
Atlas-based automatic segmentation (ABAS) addresses the challenges of accuracy and reliability in manual segmentation. We aim to evaluate the contribution of specific-purpose in ABAS of breast cancer (BC) patients with respect to generic-purpose libraries. One generic-purpose and 9 specific-purpose libraries, stratified according to type of surgery and size of thorax circumference, were obtained from the computed tomography of 200 BC patients. Keywords about contralateral breast volume and presence of breast expander/prostheses were recorded. ABAS was validated on 47 independent patients, considering manual segmentation from scratch as reference. Five ABAS datasets were obtained, testing single-ABAS and multi-ABAS with simultaneous truth and performance level estimation (STAPLE). Center of mass distance (CMD), average Hausdorff distance (AHD) and Dice similarity coefficient (DSC) between corresponding ABAS and manual structures were evaluated and statistically significant differences between different surgeries, structures and ABAS strategies were investigated. Statistically significant differences between patients who underwent different surgery were found, with superior results for conservative-surgery group, and between different structures were observed: ABAS of heart, lungs, kidneys and liver was satisfactory (median values: CMD<2 mm, DSC≥0.80, AHD<1.5 mm), whereas chest wall, breast and spinal cord obtained moderate performance (median values: 2 mm ≤ CMD<5 mm, 0.60 ≤ DSC<0.80, 1.5 mm ≤ AHD<4 mm) and esophagus, stomach, brachial plexus and supraclavicular nodes obtained poor performance (median CMD≥5 mm, DSC<0.60, AHD≥4 mm). The application of STAPLE algorithm generally yields higher performance and the use of keywords improves results for breast ABAS. The homogeneity in the selection of atlases based on multiple anatomical and clinical features and the use of specific-purpose libraries can improve ABAS performance with respect to generic-purpose libraries. Copyright © 2016 Elsevier Ltd. All rights reserved.
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Graham, Elspeth; Jordan, Lucy P; Yeoh, Brenda S A
2015-05-01
The international migration of parents from the global south raises questions about the health impacts of family separation on those who stay behind. This paper uses data collected in 2008 and 2009 for a project on Child Health and Migrant Parents in South-East Asia (CHAMPSEA) to address a largely neglected research area by investigating the mental health of those who stay behind in Indonesia, Philippines and Vietnam to care for the children of overseas migrants. A mixed-methods research design is employed to answer two questions. First, whether carers in transnational (migrant) households are more likely to suffer mental health problems than those in non-migrant households; and secondly, whether transnational family practices and characteristics of migration are associated with mental health outcomes for stay-behind carers. The Self-Reporting Questionnaire (SRQ-20) was completed by carers in selected communities (N = 3026) and used to identify likely cases of common mental disorders (CMD). Multivariate logistic regression and thematic analysis of qualitative interviews (N = 149) reveal a nuanced picture. All stay-behind carers in the Indonesian sample are more likely than carers in non-migrant households to suffer CMD. Across the three study countries, however, it is stay-behind mothers with husbands working overseas who are most likely to experience poor mental health. Moreover, infrequent contact with the migrant, not receiving remittances and migrant destinations in the Middle East are all positively associated with carer CMD, whereas greater educational attainment and greater wealth are protective factors. These findings add new evidence on the 'costs' of international labour migration and point to the role of gendered expectations and wider geopolitical structures. Governments and international policy makers need to intervene to encourage transnational family practices that are less detrimental to the mental health of those who stay behind to care for the next generation. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.
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Maulik, Pallab K; Tewari, Abha; Devarapalli, Siddhardha; Kallakuri, Sudha; Patel, Anushka
2016-01-01
Introduction Common mental disorders (CMD) such as depression, suicidal risk and emotional/medically unexplained complaints affect a large number of people in India, but few receive appropriate care. Key reasons for this include few trained mental health professionals and stigma associated with mental health. A potential approach to address poor access to care is by training village healthcare workers in providing basic mental health care, and harnessing India’s vast mobile network to support such workers using mobile-based applications. We propose an intervention to implement such an approach that incorporates the use of mobile-based electronic decision support systems (EDSS) to provide mental health services for CMD, combined with a community-based anti-stigma campaign. This will be implemented and evaluated across 42 villages in Andhra Pradesh, a south Indian state. This paper discusses the development and testing of the EDSS, and the formative research that informed the anti-stigma campaign. Materials and Methods The development of the EDSS used an iterative process that was validated against clinical diagnosis. A mixed methods approach tested the user acceptability of the EDSS. Focus group discussions and in-depth interviews provided community-level perceptions about mental health. This study involved 3 villages and one primary health centre. Results The EDSS application was found to be acceptable, but some modifications were needed. The community lacked adequate knowledge about CMD and its treatment and there was stigma associated with mental illness. Faith and traditional healers were considered to be important mental health service providers. Discussion A number of barriers and facilitators were identified in implementing the intervention analysed in a framework using Andersen’s behavioural model of health services use. Conclusion The findings assisted with refining the intervention prior to large-scale implementation and evaluation. PMID:27732652
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On Using the Color-Magnitude Diagram Morphology of M67 to Test Solar Abundances
NASA Astrophysics Data System (ADS)
Magic, Z.; Serenelli, A.; Weiss, A.; Chaboyer, B.
2010-08-01
The open cluster M67 has solar metallicity and an age of about 4 Gyr. The turnoff (TO) mass is close to the minimum mass for which solar metallicity stars develop a convective core during main sequence evolution as a result of the development of hydrogen burning through the CNO cycle. The morphology of the color-magnitude diagram (CMD) of M67 around the TO shows a clear hook-like feature, a direct sign that stars close to the TO have convective cores. VandenBerg et al. investigated the possibility of using the morphology of the M67 TO to put constraints on the solar metallicity, particularly CNO elements, for which solar abundances have been revised downward by more than 30% over the last few years. Here, we extend their work, filling the gaps in their analysis. To this aim, we compute isochrones appropriate for M67 using new (low metallicity) and old (high metallicity) solar abundances and study whether the characteristic TO in the CMD of M67 can be reproduced or not. We also study the importance of other constitutive physics on determining the presence of such a hook, particularly element diffusion, overshooting and nuclear reaction rates. We find that using the new solar abundance determinations, with low CNO abundances, makes it more difficult to reproduce the characteristic CMD of M67. This result is in agreement with results by VandenBerg et al. However, changes in the constitutive physics of the models, particularly overshooting, can influence and alter this result to the extent that isochrones constructed with models using low CNO solar abundances can also reproduce the TO morphology in M67. We conclude that only if all factors affecting the TO morphology are completely under control (and this is not the case), M67 could be used to put constraints on solar abundances.
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Gouttebarge, Vincent; Kerkhoffs, Gino; Lambert, Mike
2016-08-01
The primary aim of this study was to determine the prevalence of symptoms of common mental disorders (CMD) (distress, anxiety/depression, sleeping disturbance, adverse nutrition behaviour, adverse alcohol behaviour and smoking) among retired professional Rugby Union players. The secondary aim was to explore the associations between stressors (life events, Rugby Union career dissatisfaction) and the health conditions under study. Therefore, cross-sectional analyses were conducted on baseline questionnaires from an ongoing prospective cohort study of retired professional Rugby Union players. An electronic questionnaire was established using validated questionnaires to assess symptoms of CMD and stressors. The electronic questionnaire was subsequently distributed to retired players by the national Rugby Union players' associations in France, Ireland and South Africa. Among 295 retired professional Rugby Union players (mean age of 38 years), prevalence rates were 25% for distress, 28% for anxiety/depression, 29% for sleeping disturbance, 62% for adverse nutrition behaviour, 15% for smoking and 24% for adverse alcohol behaviour. A higher number of life events were associated with distress (OR = 1.2; 95% CI 1.1-1.4), anxiety/depression (OR = 1.6; 95% CI 1.2-2.1), sleeping disturbance (OR = 1.6; 95% CI 1.2-2.1) and adverse nutrition behaviour (OR = 1.8; 95% CI 1.3-2.5). A higher level of dissatisfaction of the player's Rugby Union career was associated with distress (OR = 0.9; 95% CI 0.8-1.0), sleeping disturbance (OR = 0.9; 95% CI 0.9-1.0), smoking (OR = 0.9; 95% CI 0.9-1.0) and adverse nutrition behaviour (OR = 0.9; 95% CI 0.8-0.9). In conclusion, our study suggests that prevalence of symptoms of CMD is high among retired professional Rugby Union players, being associated with both a higher number of life events and a higher level of Rugby Union career dissatisfaction.
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Maes, Kenneth C; Hadley, Craig; Tesfaye, Fikru; Shifferaw, Selamawit
2010-05-01
The 2008 food crisis may have increased household food insecurity and caused distress among impoverished populations in low-income countries. Policy researchers have attempted to quantify the impact that a sharp rise in food prices might have on population wellbeing by asking what proportion of households would drop below conventional poverty lines given a set increase in prices. Our understanding of the impact of food crises can be extended by conducting micro-level ethnographic studies. This study examined self-reported household food insecurity (FI) and common mental disorders (CMD) among 110 community health AIDS care volunteers living in Addis Ababa, Ethiopia during the height of the 2008 food crisis. We used generalized estimating equations that account for associations between responses given by the same participants over 3 survey rounds during 2008, to model the longitudinal response profiles of FI, CMD symptoms, and socio-behavioral and micro-economic covariates. To help explain the patterns observed in the response profiles and regression results, we examine qualitative data that contextualize the cognition and reporting behavior of AIDS care volunteers, as well as potential observation biases inherent in longitudinal, community-based research. Our data show that food insecurity is highly prevalent, that is it associated with household economic factors, and that it is linked to mental health. Surprisingly, the volunteers in this urban sample did not report increasingly severe FI or CMD during the peak of the 2008 food crisis. This is a counter-intuitive result that would not be predicted in analyses of population-level data such as those used in econometrics simulations. But when these results are linked to real people in specific urban ecologies, they can improve our understanding of the psychosocial consequences of food price shocks. Copyright 2010 Elsevier Ltd. All rights reserved.
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Maulik, Pallab K; Tewari, Abha; Devarapalli, Siddhardha; Kallakuri, Sudha; Patel, Anushka
2016-01-01
Common mental disorders (CMD) such as depression, suicidal risk and emotional/medically unexplained complaints affect a large number of people in India, but few receive appropriate care. Key reasons for this include few trained mental health professionals and stigma associated with mental health. A potential approach to address poor access to care is by training village healthcare workers in providing basic mental health care, and harnessing India's vast mobile network to support such workers using mobile-based applications. We propose an intervention to implement such an approach that incorporates the use of mobile-based electronic decision support systems (EDSS) to provide mental health services for CMD, combined with a community-based anti-stigma campaign. This will be implemented and evaluated across 42 villages in Andhra Pradesh, a south Indian state. This paper discusses the development and testing of the EDSS, and the formative research that informed the anti-stigma campaign. The development of the EDSS used an iterative process that was validated against clinical diagnosis. A mixed methods approach tested the user acceptability of the EDSS. Focus group discussions and in-depth interviews provided community-level perceptions about mental health. This study involved 3 villages and one primary health centre. The EDSS application was found to be acceptable, but some modifications were needed. The community lacked adequate knowledge about CMD and its treatment and there was stigma associated with mental illness. Faith and traditional healers were considered to be important mental health service providers. A number of barriers and facilitators were identified in implementing the intervention analysed in a framework using Andersen's behavioural model of health services use. The findings assisted with refining the intervention prior to large-scale implementation and evaluation.
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Graham, Elspeth; Jordan, Lucy P.; Yeoh, Brenda S.A.
2015-01-01
The international migration of parents from the global south raises questions about the health impacts of family separation on those who stay behind. This paper uses data collected in 2008 and 2009 for a project on Child Health and Migrant Parents in South-East Asia (CHAMPSEA) to address a largely neglected research area by investigating the mental health of those who stay behind in Indonesia, Philippines and Vietnam to care for the children of overseas migrants. A mixed-methods research design is employed to answer two questions. First, whether carers in transnational (migrant) households are more likely to suffer mental health problems than those in non-migrant households; and secondly, whether transnational family practices and characteristics of migration are associated with mental health outcomes for stay-behind carers. The Self-Reporting Questionnaire (SRQ-20) was completed by carers in selected communities (N = 3026) and used to identify likely cases of common mental disorders (CMD). Multivariate logistic regression and thematic analysis of qualitative interviews (N = 149) reveal a nuanced picture. All stay-behind carers in the Indonesian sample are more likely than carers in non-migrant households to suffer CMD. Across the three study countries, however, it is stay-behind mothers with husbands working overseas who are most likely to experience poor mental health. Moreover, infrequent contact with the migrant, not receiving remittances and migrant destinations in the Middle East are all positively associated with carer CMD, whereas greater educational attainment and greater wealth are protective factors. These findings add new evidence on the ‘costs’ of international labour migration and point to the role of gendered expectations and wider geopolitical structures. Governments and international policy makers need to intervene to encourage transnational family practices that are less detrimental to the mental health of those who stay behind to care for the next generation. PMID:25464878
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Nakash, Ora; Levav, Itzhak; Aguilar-Gaxiola, Sergio; Alonso, Jordi; Andrade, Laura Helena; Angermeyer, Matthias C.; Bruffaerts, Ronny; Caldas-de-Almeida, Jose Miguel; Florescu, Slivia; de Girolamo, Giovanni; Gureje, Oye; He, Yanling; Hu, Chiyi; de Jonge, Peter; Karam, Elie G.; Kovess-Masfety, Viviane; Medina-Mora, Maria Elena; Moskalewicz, Jacek; Murphy, Sam; Nakamura, Yosikazu; Piazza, Marina; Posada-Villa, Jose; Stein, Dan J.; Taib, Nezar Ismet; Zarkov, Zahari; Kessler, Ronald C.; Scott, Kate M.
2014-01-01
Objective To study the comorbidity of common mental disorders (CMDs) and cancer, and the mental health treatment gap among community residents with active cancer, cancer survivors and cancer-free respondents in 13 high- and 11 low-middle income countries. Methods Data were derived from the World Mental Health Surveys (N=66,387; n=357 active cancer, n=1,373 cancer survivors, n=64,657 cancer free respondents). The WHO/Composite International Diagnostic Interview was used in all surveys to estimate CMDs prevalence rates. Respondents were also asked about mental health service utilization in the preceding 12 months. Cancer status was ascertained by self-report of physician’s diagnosis. Results Twelve month prevalence rates of CMDs were higher among active cancer (18.4% SE=2.1) than cancer free respondents (13.3%, SE=0.2) adjusted for socio-demographic confounders and other lifetime chronic conditions (Adjusted Odds Ratio (AOR)=1.44 95% CI 1.05–1.97). CMD rates among cancer survivors (14.6% SE=0.9) compared with cancer-free respondents did not differ significantly (AOR=0.95 95% CI 0.82–1.11). Similar patterns characterized high and low-middle income countries. Of respondents with active cancer who had CMD in the preceding 12 months 59% sought services for mental health problems (SE=5.3). The pattern of service utilization among people with CMDs by cancer status (highest among persons with active cancer, lower among survivors and lowest among cancer-free respondents) was similar in high- (64.0% SE=6.0, 41.2% SE=3.0, 35.6% SE=0.6) and low-middle income countries (46.4% SE=11.0, 22.5% SE=9.1, 17.4% SE=0.7). Conclusions Community respondents with active cancer have relatively higher CMD rates and relatively high treatment gap. Comprehensive cancer care should consider both factors. PMID:23983079
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The Star Formation History of the Local Group Dwarf Galaxy Leo I
NASA Astrophysics Data System (ADS)
Gallart, Carme; Freedman, Wendy L.; Aparicio, Antonio; Bertelli, Giampaolo; Chiosi, Cesare
1999-11-01
We present a quantitative analysis of the star formation history (SFH) of the Local Group dSph galaxy Leo I, from the information in its Hubble Space Telescope [(V-I),I] color-magnitude diagram (CMD). It reaches the level of the oldest main-sequence turnoffs, and this allows us to retrieve the SFH in considerable detail. The method we use is based on comparing, via synthetic CMDs, the expected distribution of stars in the CMD for different evolutionary scenarios with the observed distribution. We consider the SFH to be composed by the SFR(t), the chemical enrichment law Z(t), the initial mass function (IMF), and a function β(f,q) controlling the fraction f and mass ratio distribution q of binary stars. We analyze a set of ~=50 combinations of four Z(t), three IMFs, and more than four β(f,q). For each of them, the best SFR(t) is searched for among ~=6x107 models. The comparison between the observed CMD and the model CMDs is done through χ2ν minimization of the differences in the number of stars in a set of regions of the CMD, chosen to sample stars of different ages or in specific stellar evolutionary phases. We empirically determine the range of χ2ν values that indicate acceptable models for our set of data using tests with models with known SFHs. Our solution for the SFH of Leo I defines a minimum of χ2ν in a well-defined position of the parameter space, and the derived SFR(t) is robust, in the sense that its main characteristics are unchanged for different combinations of the remaining parameters. However, only a narrow range of assumptions for Z(t), IMF, and β(f,q) result in a good agreement between the data and the models, namely, Z=0.0004, a IMF Kroupa et al. or slightly steeper, and a relatively large fraction of binary stars, with f=0.3-0.6, q>0.6, and an approximately flat IMF for the secondaries, or particular combinations of these parameters that would produce a like fraction of similar mass binaries. Most star formation activity (70% to 80%) occurred between 7 and 1 Gyr ago. At 1 Gyr ago, it abruptly dropped to a negligible value, but seems to have been active until at least ~=300 million years ago. Our results do not unambiguously answer the question of whether Leo I began forming stars around 15 Gyr ago, but it appears that the amount of this star formation, if it existed at all, would be small.
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Approaching the Grammatical Count/Mass Distinction from a Multimodal Perspective
ERIC Educational Resources Information Center
Brown, Derek J.
2015-01-01
The way in which the count/mass distinction (CMD) is realized in English can cause serious problems for learners. Cognitive theories of language propose that it is based on the speaker's conceptualization of the world. It has also been argued that this conceptualization is socially constructed, as social semiotic resources influence what a speaker…
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Towards a comprehensive knowledge of the open cluster Haffner 9
NASA Astrophysics Data System (ADS)
Piatti, Andrés E.
2017-03-01
We turn our attention to Haffner 9, a Milky Way open cluster whose previous fundamental parameter estimates are far from being in agreement. In order to provide with accurate estimates, we present high-quality Washington CT1 and Johnson BVI photometry of the cluster field. We put particular care in statistically cleaning the colour-magnitude diagrams (CMDs) from field star contamination, which was found a common source in previous works for the discordant fundamental parameter estimates. The resulting cluster CMD fiducial features were confirmed from a proper motion membership analysis. Haffner 9 is a moderately young object (age ∼350 Myr), placed in the Perseus arm - at a heliocentric distance of ∼3.2 kpc - , with a lower limit for its present mass of ∼160 M⊙ and of nearly metal solar content. The combination of the cluster structural and fundamental parameters suggest that it is in an advanced stage of internal dynamical evolution, possibly in the phase typical of those with mass segregation in their core regions. However, the cluster still keeps its mass function close to that of the Salpeter's law.
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Zhu, Jianting; Sun, Dongmin
2016-09-01
Groundwater flowing through residual nonaqueous phase liquid (NAPL) source zone will cause NAPL dissolution and generate large contaminant plume. The use of contaminant mass discharge (CMD) measurements in addition to NAPL aqueous phase concentration to characterize site conditions and assess remediation performance is becoming popular. In this study, we developed new and generic numerical models to investigate the significance of groundwater flux temporal variations on the NAPL source dynamics. The developed models can accommodate any temporal variations of groundwater flux in the source zone. We examined the various features of groundwater flux using a few selected functional forms of linear increase/decrease, gradual smooth increase/decrease, and periodic fluctuations with a general trend. Groundwater flux temporal variations have more pronounced effects on the contaminant mass discharge dynamics than the aqueous concentration. If the groundwater flux initially increases, then the reduction in contaminant mass discharge (CMDR) vs. NAPL mass reduction (MR) relationship is mainly downward concave. If the groundwater flux initially decreases, then CMDR vs. MR relationship is mainly upward convex. If the groundwater flux variations are periodic, the CMDR vs. MR relationship tends to also have periodic variations ranging from upward convex to downward concave. Eventually, however, the CMDR vs. MR relationship approaches 1:1 when majority of the NAPL mass becomes depleted. Copyright © 2016 Elsevier B.V. All rights reserved.
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ERIC Educational Resources Information Center
Thornhill, Paul; Bassett, David; Lochmuller, Hanns; Bushby, Kate; Straub, Volker
2008-01-01
A number of muscular dystrophies are associated with the defective glycosylation of [alpha]-dystroglycan and many are now known to result from mutations in a number of genes encoding putative or known glycosyltransferases. These diseases include severe forms of congenital muscular dystrophy (CMD) such as Fukuyama type congenital muscular dystrophy…
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2017-12-01
for the expression of spontaneous activity in damaged sensory axons of mice. The Journal of Physiology 550, 921-926 3. Milligan, E.D. & Linda Watkins ...http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus &list_uids=19833175 8. Watkins , L.R., Hutchinson, M.R., Rice, K.C
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USDA-ARS?s Scientific Manuscript database
Cassava (Manihot esculenta) is a crucial, under-researched crop feeding millions worldwide, especially in Africa. Cassava mosaic disease (CMD) has plagued production in Africa for over a century. Bi-parental mapping studies suggest primarily a single major gene mediates resistance. To be certain and...
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Aspergillus korhogoensis, a novel aflatoxin producing species from the Côte d’Ivoire
USDA-ARS?s Scientific Manuscript database
Based on examination of four isolates, this new species is described using a polyphasic approach. A concatenated alignment comprised of nine genes (ITS, benA, cmdA, mcm7, amdS, rpb1, preB, ppgA, preA) was subjected to phylogenetic analysis, and resulted in all four strains being inferred as a distin...
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HST Imaging of the (Almost) Dark ALFALFA Source AGC 229385
NASA Astrophysics Data System (ADS)
Brunker, Samantha; Salzer, John Joseph; McQuinn, Kristen B.; Janowiecki, Steven; Leisman, Luke; Rhode, Katherine L.; Adams, Elizabeth A.; Cannon, John M.; Giovanelli, Riccardo; Haynes, Martha P.
2017-06-01
We present deep HST imaging photometry of the extreme galaxy AGC 229385. This system was first discovered as an HI source in the ALFALFA all-sky HI survey. It was cataloged as an (almost) dark galaxy because it did not exhibit any obvious optical counterpart in the available wide-field survey data (e.g., SDSS). Deep optical imaging with the WIYN 3.5-m telescope revealed an ultra-low surface brightness stellar component located at the center of the HI detection. With a peak central surface brightness of 26.4 mag/sq. arcsec in g and very blue colors (g-r = -0.1), the stellar component to this gas-rich system is quite enigmatic. We have used our HST images to produce a deep CMD of the resolved stellar population present in AGC 229385. We clearly detect a red-giant branch and use it to infer a distance of 5.50 ± 0.23 Mpc. The CMD is dominated by older stars, contrary to expectations given the blue optical colors obtained from our ground-based photometry. Our new distance is substantially lower than earlier estimates, and shows that AGC 229385 is an extreme dwarf galaxy with one of the highest MHI/L ratios known.
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Kalyango, Joan N.; Lindstrand, Ann; Rutebemberwa, Elizeus; Ssali, Sarah; Kadobera, Daniel; Karamagi, Charles; Peterson, Stefan; Alfven, Tobias
2012-01-01
We compared use of community medicine distributors (CMDs) and drug use under integrated community case management and home-based management strategies in children 6–59 months of age in eastern Uganda. A cross-sectional study with 1,095 children was nested in a cluster randomized trial with integrated community case management (CMDs treating malaria and pneumonia) as the intervention and home-based management (CMDs treating only malaria) as the control. Care-seeking from CMDs was higher in intervention areas (31%) than in control areas (22%; P = 0.01). Prompt and appropriate treatment of malaria was higher in intervention areas (18%) than in control areas (12%; P = 0.03) and among CMD users (37%) than other health providers (9%). The mean number of drugs among CMD users compared with other health providers was 1.6 versus 2.4 in intervention areas and 1.4 versus 2.3 in control areas. Use of CMDs was low. However, integrated community case management of childhood illnesses increased use of CMDs and rational drug use. PMID:23136276
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Coral-Vazquez, Ramon M; Rosas-Vargas, Haydee; Meza-Espinosa, Pedro; Mendoza, Irma; Huicochea, Juan C; Ramon, Guillermo; Salamanca, Fabio
2003-01-01
The congenital muscular dystrophies (CMDs) are a heterogeneous group of autosomal recessive disorders. Approximately one half of cases diagnosed with classic CMD show primary deficiency of the laminin alpha2 chain of merosin. Complete absence of this protein is usually associated with a severe phenotype characterized by drastic muscle weakness and characteristic changes in white matter in cerebral magnetic resonance imaging (MRI). Here we report an 8-month-old Mexican female infant, from a consanguineous family, with classical CMD. Serum creatine kinase was elevated, muscle biopsy showed dystrophic changes, and there were abnormalities in brain MRI. Immunofluorescence analysis demonstrated the complete absence of laminin alpha2. In contrast, expression of alpha-, beta-, gamma-, and delta-sarcoglycans and dystrophin, all components of the dystrophin-glycoprotein complex, appeared normal. A homozygous C long right arrow T substitution at position 7781 that generated a stop codon in the G domain of the protein was identified by mutation analysis of the laminin alpha2 gene ( LAMA2). Sequence analysis on available DNA samples of the family showed that parents and other relatives were carriers of the mutation.
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Toll-Like Receptor-9-Mediated Invasion in Breast Cancer
2011-07-01
Molecular Dynamics Simulations. Theoretical structural models were obtained from molecular dynamics simulations using explicit solvation by...with AMBER by MARDIGRAS. The solution structure was then derived by coupling the resulting NMR distance restraints with a molecular dynamic ...Overlay of NMR restrained structure (red) with theoretical molecular dynamic simulated annealing structure (blue). Energetic stability of the 9-mer
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molecular dynamics simulations to explore biological interfaces, such as those found at the cell membrane or in lignocellulosic biomass. In particular, molecular dynamics can see in molecular detail the research toward fruitful results. Areas of Expertise Molecular dynamics Compound parameterization
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Molecular Dynamics Analysis of Lysozyme Protein in Ethanol- Water Mixed Solvent
2012-01-01
molecular dynamics simulations of solvent effect on lysozyme protein, using water, ethanol, and different concentrations of water-ethanol mixtures as...understood. This work focuses on detailed molecular dynamics simulations of solvent effect on lysozyme protein, using water, ethanol, and different...using GROMACS molecular dynamics simulation (MD) code. Compared to water environment, the lysozyme structure showed remarkable changes in water
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Carvalho, Henrique F; Barbosa, Arménio J M; Roque, Ana C A; Iranzo, Olga; Branco, Ricardo J F
2017-01-01
Recent advances in de novo protein design have gained considerable insight from the intrinsic dynamics of proteins, based on the integration of molecular dynamics simulations protocols on the state-of-the-art de novo protein design protocols used nowadays. With this protocol we illustrate how to set up and run a molecular dynamics simulation followed by a functional protein dynamics analysis. New users will be introduced to some useful open-source computational tools, including the GROMACS molecular dynamics simulation software package and ProDy for protein structural dynamics analysis.
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2009-11-01
dynamics of the complex predicted by multiple molecular dynamics simulations , and discuss further structural optimization to achieve better in vivo efficacy...complex with BoNTAe and the dynamics of the complex predicted by multiple molecular dynamics simulations (MMDSs). On the basis of the 3D model, we discuss...is unlimited whereas AHP exhibited 54% inhibition under the same conditions (Table 1). Computer Simulation Twenty different molecular dynamics
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Orrù, Claudia; Szydlowska, Marta; Taguchi, Keiko; Zavattari, Patrizia; Perra, Andrea; Yamamoto, Masayuki; Columbano, Amedeo
2018-06-21
Dysregulation of the Keap1-Nrf2 pathway has been observed in experimental and human tumors, suggesting possible roles of the pathway in cancer development. Herein, we examined whether Nrf2 (Nfe2l2) activation occurs at early steps of rat hepatocarcinogenesis, to assess critical contributions of Nrf2 to the onset of hepatocellular carcinoma (HCC). We used wild-type (WT) and Nrf2 knockout (Nrf2KO) rats treated with a single injection of diethylnitrosamine (DENA) followed by choline-devoid methionine-deficient (CMD) diet. This experimental model causes massive fatty liver and steatohepatitis with fibrosis and enables identification of early stages of hepatocarcinogenesis. We found that Nrf2 activation takes place in early preneoplastic lesions identified by the marker glutathione S-transferase placental form (GSTP). Nrf2 missense mutations, known to disrupt the Keap1-Nrf2 binding, were present in 65.7% of GSTP-positive foci. Nrf2KO rats were used to directly investigate whether Nrf2 is critical for initiation and/or clonal expansion of DENA-damaged hepatocytes. While Nrf2 genetic inactivation did not alter DENA-induced initiation, it led to increased liver injury and chronic compensatory hepatocyte regeneration when rats were fed a CMD diet. However, in spite of such a permissive environment, the livers of Nrf2KO rats did not display any preneoplastic lesion unlike those of WT rats. These results demonstrate that, in a model of hepatocarcinogenesis resembling human non-alcoholic fatty liver disease: i) Nrf2 is activated at early steps of the tumorigenic process and ii) Nrf2 is mandatory for the clonal expansion of initiated cells, indicating that Nrf2 is critical in the onset of HCC. Dysregulation of the Keap1-Nrf2 molecular pathway has been observed in human tumors. In a nutritional model of hepatocarcinogenesis, the protein Nrf2 is frequently mutated/activated at early steps of the tumorigenic process. Herein, we show that Nrf2 is mandatory for the development of preneoplastic lesions. These results suggest that Nrf2 has a critical role in the onset of hepatocellular carcinoma. Copyright © 2018 European Association for the Study of the Liver. Published by Elsevier B.V. All rights reserved.
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Gherbawy, Youssuf; Elhariry, Hesham; Kocsubé, Sándor; Bahobial, Abdulaziz; Deeb, Bahig El; Altalhi, Abdulla; Varga, János; Vágvölgyi, Csaba
2015-05-01
Onion bulbs can become contaminated with various molds during the storage period, the most important causal agents being black aspergilli (Aspergillus section Nigri). Taxonomic studies have revealed that this group of Aspergillus contains many species that cannot be reliably identified using standard morphological methods. Therefore, it is necessary to define the fungus causing this problem in the onion exactly, especially since some species assigned to section Nigri are well known as ochratoxin and/or fumonisin producers. Sixty fungal isolates belonging to 10 fungal genera were isolated from 40 onion samples originated from the Taif region in Saudi Arabia. Black aspergilli were detected in 37 onion samples. Using primer pairs (awaspec and Cmd6) designed based on partial calmodulin gene sequence data, 37 isolates were identified as A. welwitschiae. The ochratoxin A and fumonisin B2 contents of the onion samples were examined. No ochratoxins were detected in the collected samples, while fumonisin B2 was detected in 37.5% of the onion samples. Eighteen of 37 isolates of Aspergillus welwitschiae were recognized as potential producers for fumonisin B2. Multiplex polymerase chain reactions designed to detect biosynthetic genes of fumonisins confirmed these results.
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The Fall of the General Staff Model: Towards a Third Generation U.S. Army Staff Theory
2013-05-23
Officer AVN : Aviation M&M: Movement and Manuever CBRN: Chemical, Biological, Radiological, Nuclear MP: Military Police 128Department of the Army...Missile Defense KM: Knowledge Management AVN : Aviation CMD GRP: Command Group M&M: Movement And Maneuver CA: Civil Affairs NETOPS: Network...ADA: Air Defense Artillery LNO: Liaison Officer AVN : Aviation M&M: Movement and Manuever CBRN: Chemical, Biological
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2016-10-01
sensory axons of mice. The Journal of Physiology 550, 921-926 3. Milligan, E.D. & Linda Watkins , L.R. (2009) Pathological and protective roles of glia in...pubmed&cmd=Retrieve&dopt=AbstractPlus &list_uids=19833175 8. Watkins , L.R., Hutchinson, M.R., Rice, K.C. & Maier, S.F. (2009) The "toll" of opioid
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Bindt, Carola; Guo, Nan; Bonle, Marguerite Te; Appiah-Poku, John; Hinz, Rebecca; Barthel, Dana; Schoppen, Stefanie; Feldt, Torsten; Barkmann, Claus; Koffi, Mathurin; Loag, Wibke; Nguah, Samuel Blay; Eberhardt, Kirsten A; Tagbor, Harry; N'goran, Eliezer; Ehrhardt, Stephan
2013-01-01
Evidence linking common mental disorders (CMD) in pregnant women to adverse birth outcomes is inconsistent, and studies often failed to control for pregnancy complications. This study aimed to explore the association between antenatal depression and anxiety symptoms and birth outcomes in a low-obstetric risk sample of mother/child dyads in Ghana and Côte d'Ivoire. In 2010-2011, a prospective cohort of 1030 women in their third trimester in Ghana and Côte d'Ivoire was enrolled. Depression and anxiety were assessed in the third trimester using the Patient Health Questionnaire depression module and the 7-item Generalized Anxiety Disorder scale. 719 mother/child dyads were included in the analysis. We constructed multivariate regression models to estimate the association between CMD and low birth weight (LBW), and preterm birth (PTB) to control for potential confounders. The prevalence of depression and anxiety symptoms were 28.9% and 14.2% respectively. The mean birth weight was 3172.1g (SD 440.6) and the prevalence of LBW was 1.7%. The mean gestational age was 39.6 weeks and the proportion of PTB was 4%. Multivariate linear regression revealed no significant association between maternal depression (B=52.2, 95% CI -18.2 122.6, p=0.15) or anxiety (B=17.1, 95% CI -74.6 108.7, p=0.72) and birth weight. Yet, low socio-economic status, female sex of the child, and younger maternal age were associated with lower birth weight. Multivariate logistic regression suggested no significant association between maternal depression (OR: 2.1, 95% CI 0.8 5.6, p=0.15) or anxiety (OR: 1.8, 95% CI 0.6 5.5, p=0.29) with PTB. Our data suggests that depression and/or anxiety in the 3(rd) trimester of pregnancy are not independent predictors of adverse birth outcomes in low obstetric risk women. The role of pregnancy complications as confounders or effect modifiers in studies of maternal CMD and their impact on birth outcomes should be investigated.
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Rahman, Syed Ghulam; Alexanderson, Kristina; Jokinen, Jussi; Mittendorfer-Rutz, Ellenor
2016-04-04
Adverse health outcomes, including suicide, in individuals on disability pension (DP) due to mental diagnoses have been reported. However, scientific knowledge on possible risk factors for suicidal behaviour (suicide attempt and suicide) in this group, such as age, gender, underlying DP diagnoses, comorbidity and DP duration and grade, is surprisingly sparse. This study aimed to investigate associations of different measures (main and secondary diagnoses, duration and grade) of DP due to common mental disorders (CMD) with subsequent suicidal behaviour, considering gender and age differences. Population-based prospective cohort study based on Swedish nationwide registers. A cohort of 46,515 individuals aged 19-64 years on DP due to CMD throughout 2005 was followed-up for 5 years. In relation to different measures of DP, univariate and multivariate HRs and 95% CIs for suicidal behaviour were estimated by Cox regression. All analyses were stratified by gender and age. During 2006-2010, 1036 (2.2%) individuals attempted and 207 (0.5%) completed suicide. Multivariate analyses showed that a main DP diagnosis of 'stress-related mental disorders' was associated with a lower risk of subsequent suicidal behaviour than 'depressive disorders' (HR range 0.4-0.7). Substance abuse or personality disorders as a secondary DP diagnosis predicted suicide attempt in all subgroups (HR range 1.4-2.3) and suicide in women and younger individuals (HR range 2.6-3.3). Full-time DP was associated with a higher risk of suicide attempt compared with part-time DP in women and both age groups (HR range 1.4-1.7). Depressive disorders as the main DP diagnosis and substance abuse or personality disorders as the secondary DP diagnosis were risk markers for subsequent suicidal behaviour in individuals on DP due to CMD. Particular attention should be paid to younger individuals on DP due to anxiety disorders because of the higher suicide risk. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/
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Siriwardhana, Chesmal; Wickramage, Kolitha; Siribaddana, Sisira; Vidanapathirana, Puwalani; Jayasekara, Buddhini; Weerawarna, Sulochana; Pannala, Gayani; Adikari, Anushka; Jayaweera, Kaushalya; Pieris, Sharika; Sumathipala, Athula
2015-03-28
Nearly one-in-ten Sri Lankans are employed abroad as International migrant workers (IMW). Very little is known about the mental health of adult members in families left-behind. This study aimed to explore the impact of economic migration on mental health (common mental disorders) of left-behind families in Sri Lanka. A cross-sectional survey using multistage sampling was conducted in six districts (representing 62% of outbound IMW population) of Sri Lanka. Spouses and non-spouse caregivers (those providing substantial care for children) from families of economic migrants were recruited. Adult mental health was measured using the Patient Health Questionnaire. Demographic, socio-economic, migration-specific and health utilization information were gathered. A total of 410 IMW families were recruited (response rate: 95.1%). Both spouse and a non-spouse caregiver were recruited for 55 families with a total of 277 spouses and 188 caregivers included. Poor general health, current diagnosed illness and healthcare visit frequency was higher in the non-spouse caregiver group. Overall prevalence of common mental disorder (CMD; Depression, somatoform disorder, anxiety) was 20.7% (95%CI 16.9-24.3) with 14.4% (95%CI 10.3-18.6) among spouses and 29.8% (95%CI 23.2-36.4) among non-spouse caregivers. Prevalence of depression (25.5%; 95%CI 19.2-31.8) and somatoform disorder 11.7% (95%CI 7.0-16.3) was higher in non-spouse caregiver group. When adjusted for age and gender, non-returning IMW in family, primary education and low in-bound remittance frequency was associated with CMD for spouses while no education, poor general health and increased healthcare visits was significantly associated in the non-spouse caregiver group. To our knowledge, this is one of the first studies to explore specific mental health outcomes among adult left-behind family members of IMW through standardized diagnostic instruments in Sri Lanka and in South Asian region. Negative impact of economic migration is highlighted by the considerably high prevalence of CMD among adults in left-behind families. A policy framework that enables health protection whilst promoting migration for development remains a key challenge for labour-sending nations.
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The "Collisions Cube" Molecular Dynamics Simulator.
ERIC Educational Resources Information Center
Nash, John J.; Smith, Paul E.
1995-01-01
Describes a molecular dynamics simulator that employs ping-pong balls as the atoms or molecules and is suitable for either large lecture halls or small classrooms. Discusses its use in illustrating many of the fundamental concepts related to molecular motion and dynamics and providing a three-dimensional perspective of molecular motion. (JRH)
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2010-01-01
formulations of molecular dynamics (MD) and Langevin dynamics (LD) simulations for the prediction of thermodynamic folding observables of the Trp-cage...ad hoc force term in the SGLD model. Introduction Molecular dynamics (MD) simulations of small proteins provide insight into the mechanisms and... molecular dynamics (MD) and Langevin dynamics (LD) simulations for the prediction of thermodynamic folding observables of the Trp-cage mini-protein. All
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Membrane Insertion Profiles of Peptides Probed by Molecular Dynamics Simulations
2008-07-17
Membrane insertion profiles of peptides probed by molecular dynamics simulations In-Chul Yeh,* Mark A. Olson,# Michael S. Lee,*#§ and Anders...a methodology based on molecular dynamics simulation techniques to probe the insertion profiles of small peptides across the membrane interface. The...profiles of peptides probed by molecular dynamics simulations 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d
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2011-12-01
REMD while reproducing the energy landscape of explicit solvent simulations . ’ INTRODUCTION Molecular dynamics (MD) simulations of proteins can pro...Mongan, J.; McCammon, J. A. Accelerated molecular dynamics : a promising and efficient simulation method for biomolecules. J. Chem. Phys. 2004, 120 (24...Chemical Theory and Computation ARTICLE (8) Abraham,M. J.; Gready, J. E. Ensuringmixing efficiency of replica- exchange molecular dynamics simulations . J
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A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein.
Xu, Mingyuan; Zhu, Tong; Zhang, John Z H
2018-01-01
A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC) method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragments that account for the two-body interaction of hydrogen bond between backbone peptides. The atomic forces on the caped H atoms were corrected to conserve the total force of the protein. Using this approach, ab initio molecular dynamic simulation of an Ace-(ALA) 9 -NME linear peptide showed the conservation of the total energy of the system throughout the simulation. Further a more robust 110 ps ab initio molecular dynamic simulation was performed for a protein with 56 residues and 862 atoms in explicit water. Compared with the classical force field, the ab initio molecular dynamic simulations gave better description of the geometry of peptide bonds. Although further development is still needed, the current approach is highly efficient, trivially parallel, and can be applied to ab initio molecular dynamic simulation study of large proteins.
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Parallel Fast Multipole Method For Molecular Dynamics
2007-06-01
Parallel Fast Multipole Method For Molecular Dynamics THESIS Reid G. Ormseth, Captain, USAF AFIT/GAP/ENP/07-J02 DEPARTMENT OF THE AIR FORCE AIR...the United States Government. AFIT/GAP/ENP/07-J02 Parallel Fast Multipole Method For Molecular Dynamics THESIS Presented to the Faculty Department of...has also been provided by ‘The Art of Molecular Dynamics Simulation ’ by Dennis Rapaport. This work is the clearest treatment of the Fast Multipole
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2008-07-01
Molecular Dynamics Simulations of Folding and Insertion of the Ebola Virus Fusion Peptide into a Membrane Bilayer Mark A. Olson1, In...presents replica-exchange molecular dynamics simulations of the folding and insertion of a 16- residue Ebola virus fusion peptide into a membrane...separate calculated structures into conformational basins. 2.1 Simulation models Molecular dynamics simulations were performed using the all-atom
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Next generation extended Lagrangian first principles molecular dynamics
NASA Astrophysics Data System (ADS)
Niklasson, Anders M. N.
2017-08-01
Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.
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Next generation extended Lagrangian first principles molecular dynamics.
Niklasson, Anders M N
2017-08-07
Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.
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NASA Astrophysics Data System (ADS)
Vogelsberg, Cortnie Sue
Amphidynamic crystals are an extremely promising platform for the development of artificial molecular machines and stimuli-responsive materials. In analogy to skeletal muscle, their function will rely upon the collective operation of many densely packed molecular machines (i.e. actin-bound myosin) that are self-assembled in a highly organized anisotropic medium. By choosing lattice-forming elements and moving "parts" with specific functionalities, individual molecular machines may be synthesized and self-assembled in order to carry out desirable functions. In recent years, efforts in the design of amphidynamic materials based on molecular gyroscopes and compasses have shown that a certain amount of free volume is essential to facilitate internal rotation and reorientation within a crystal. In order to further establish structure/function relationships to advance the development of increasingly complex molecular machinery, molecular rotors and a molecular "spinning" top were synthesized and incorporated into a variety of solid-state architectures with different degrees of periodicity, dimensionality, and free volume. Specifically, lamellar molecular crystals, hierarchically ordered periodic mesoporous organosilicas, and metal-organic frameworks were targeted for the development of solid-state molecular machines. Using an array of solid-state nuclear magnetic resonance spectroscopy techniques, the dynamic properties of these novel molecular machine assemblies were determined and correlated with their corresponding structural features. It was found that architecture type has a profound influence on functional dynamics. The study of layered molecular crystals, composed of either molecular rotors or "spinning" tops, probed functional dynamics within dense, highly organized environments. From their study, it was discovered that: 1) crystallographically distinct sites may be utilized to differentiate machine function, 2) halogen bonding interactions are sufficiently strong to direct an assembly of molecular machines, 3) the relative flexibility of the crystal environment proximate to a dynamic component may have a significant effect on its function, and, 4) molecular machines, which possess both solid-state photochemical reactivity and dynamics may show complex reaction kinetics if the correlation time of the dynamic process and the lifetime of the excited state occur on the same time scale and the dynamic moiety inherently participates as a reaction intermediate. The study of periodic mesoporous organosilica with hierarchical order probed molecular dynamics within 2D layers of molecular rotors, organized in only one dimension and with ca. 50% exposed to the mesopore free volume. From their study, it was discovered that: 1) molecular rotors, which comprise the layers of the mesopore walls, form a 2D rotational glass, 2) rotator dynamics within the 2D rotational glass undergo a transition to a 2D rotational fluid, and, 3) a 2D rotational glass transition may be exploited to develop hyper-sensitive thermally activated molecular machines. The study of a metal-organic framework assembled from molecular rotors probed dynamics in a periodic three-dimensional free-volume environment, without the presence of close contacts. From the study of this solid-state material, it was determined that: 1) the intrinsic electronic barrier is one of the few factors, which may affect functional dynamics in a true free-volume environment, and, 2) molecular machines with dynamic barriers <
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Kozyrev, E. A., E-mail: eakozyrev09@gmail.com; Akhmetshin, R. R.; Anisenkov, A. V.
Preliminary results of an experiment that is aimed at measuring the cross section for the process e{sup +}e{sup −} → K{sup +}K{sup −} at c.m. energies in the range between 1.01 and 2.0 GeV with the aid of the CMD-3 detector and which is being performed at the VEPP-2000 collider of the Budker Institute of Nuclear Physics (Novosibirsk, Siberian Branch, Russian Academy of Sciences) are presented.
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Assessment Alternatives for a High Skill MOS
1975-12-01
tests. CR measurement advocates frequently claim that variance dependent statistics are inapplicable In CR test- ing because CR test scores have...rather than statistically . The Spearman- Brown reliability coefficient was .70. 17 In 1964, Shriver, Fink and Trexler (76) modified the M-33...ATTN: ATSW-SE-L 1 USA Cmd ft General Stf C- IVge . Ft Leavenworth, ATTN: Ed Advisor 1 USA Combined Arms Cmbt Dev Act, Ft Leavenworth, ATTN: DepCdr
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NASA Astrophysics Data System (ADS)
Boyer, T.; Sun, L.; Locarnini, R. A.; Mishonov, A. V.; Hall, N.; Ouellet, M.
2016-02-01
The World Ocean Database (WOD) contains systematically quality controlled historical and recent ocean profile data (temperature, salinity, oxygen, nutrients, carbon cycle variables, biological variables) ranging from Captain Cooks second voyage (1773) to this year's Argo floats. The US National Centers for Environmental Information (NCEI) also hosts the Global Temperature and Salinity Profile Program (GTSPP) Continuously Managed Database (CMD) which provides quality controlled near-real time ocean profile data and higher level quality controlled temperature and salinity profiles from 1990 to present. Both databases are used extensively for ocean and climate studies. Synchronization of these two databases will allow easier access and use of comprehensive regional and global ocean profile data sets for ocean and climate studies. Synchronizing consists of two distinct phases: 1) a retrospective comparison of data in WOD and GTSPP to ensure that the most comprehensive and highest quality data set is available to researchers without the need to individually combine and contrast the two datasets and 2) web services to allow the constantly accruing near-real time data in the GTSPP CMD and the continuous addition and quality control of historical data in WOD to be made available to researchers together, seamlessly.
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Cassava brown streak disease: historical timeline, current knowledge and future prospects
Tomlinson, Katie R.; Bailey, Andy M.; Alicai, Titus; Seal, Sue
2017-01-01
Summary Cassava is the second most important staple food crop in terms of per capita calories consumed in Africa and holds potential for climate change adaptation. Unfortunately, productivity in East and Central Africa is severely constrained by two viral diseases: cassava mosaic disease (CMD) and cassava brown streak disease (CBSD). CBSD was first reported in 1936 from northeast Tanzania. For approximately 70 years, CBSD was restricted to coastal East Africa and so had a relatively low impact on food security compared with CMD. However, at the turn of the 21st century, CBSD re‐emerged further inland, in areas around Lake Victoria, and it has since spread through many East and Central African countries, causing high yield losses and jeopardizing the food security of subsistence farmers. This recent re‐emergence has attracted intense scientific interest, with studies shedding light on CBSD viral epidemiology, sequence diversity, host interactions and potential sources of resistance within the cassava genome. This review reflects on 80 years of CBSD research history (1936–2016) with a timeline of key events. We provide insights into current CBSD knowledge, management efforts and future prospects for improved understanding needed to underpin effective control and mitigation of impacts on food security. PMID:28887856
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Wolfe, Marnin D; Kulakow, Peter; Rabbi, Ismail Y; Jannink, Jean-Luc
2016-08-31
In clonally propagated crops, non-additive genetic effects can be effectively exploited by the identification of superior genetic individuals as varieties. Cassava (Manihot esculenta Crantz) is a clonally propagated staple food crop that feeds hundreds of millions. We quantified the amount and nature of non-additive genetic variation for three key traits in a breeding population of cassava from sub-Saharan Africa using additive and non-additive genome-wide marker-based relationship matrices. We then assessed the accuracy of genomic prediction for total (additive plus non-additive) genetic value. We confirmed previous findings based on diallel populations, that non-additive genetic variation is significant for key cassava traits. Specifically, we found that dominance is particularly important for root yield and epistasis contributes strongly to variation in CMD resistance. Further, we showed that total genetic value predicted observed phenotypes more accurately than additive only models for root yield but not for dry matter content, which is mostly additive or for CMD resistance, which has high narrow-sense heritability. We address the implication of these results for cassava breeding and put our work in the context of previous results in cassava, and other plant and animal species. Copyright © 2016 Author et al.
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Takusari, Eri; Suzuki, Mitsuru; Nakamura, Hikaru; Otsuka, Kotaro
2011-01-01
A questionnaire survey was conducted among 3,233 workers (2,442 males and 791 females) from 17 medium-sized business establishments in northern Japan with respect to GHQ-12 score, suicidal ideation, sociodemographic characteristics, work-associated factors, and attitude toward mental health resources. Sex differences were assessed for each questionnaire item, and logistic regression analyses were performed separately for males and females. Significant correlations between common mental disorder (CMD: GHQ-12 score≥3) and the following factors were found for both sexes: short sleep, irregular working schedule, working in specific businesses, and attitude toward mental health resources. Associations between CMD and excess workload were significant only in male workers. While correlations between suicidal ideation and demand for mental health resources were observed in both sexes, significant correlations were observed between suicidal ideation and use of mental health resources for female workers alone. These results suggest that screening of a high-risk population and provision of mental health resources contribute to suicide prevention as a part of mental health promotion measures in medium-sized business establishments. They also suggest the need for identification of business/job type-specific stressors while considering sex differences in lifestyle factors, working environment, and help-seeking behavior.
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Marques, Tanyse Bahia Carvalho; Neves, Juliana de Carvalho; Portes, Leslie Andrews; Salge, João Marcos; Zanoteli, Edmar; Reed, Umbertina Conti
2014-01-01
OBJECTIVE: Respiratory complications are the main causes of morbidity and mortality in patients with neuromuscular disease (NMD). The objectives of this study were to determine the effects that routine daily home air-stacking maneuvers have on pulmonary function in patients with spinal muscular atrophy (SMA) and in patients with congenital muscular dystrophy (CMD), as well as to identify associations between spinal deformities and the effects of the maneuvers. METHODS: Eighteen NMD patients (ten with CMD and eight with SMA) were submitted to routine daily air-stacking maneuvers at home with manual resuscitators for four to six months, undergoing pulmonary function tests before and after that period. The pulmonary function tests included measurements of FVC; PEF; maximum insufflation capacity (MIC); and assisted and unassisted peak cough flow (APCF and UPCF, respectively) with insufflations. RESULTS: After the use of home air-stacking maneuvers, there were improvements in the APCF and UPCF. In the patients without scoliosis, there was also a significant increase in FVC. When comparing patients with and without scoliosis, the increases in APCF and UPCF were more pronounced in those without scoliosis. CONCLUSIONS: Routine daily air-stacking maneuvers with a manual resuscitator appear to increase UPCF and APCF in patients with NMD, especially in those without scoliosis. PMID:25410841
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Poppenhaeger, K.; Wolk, S. J.; Hora, J. L.
2015-10-15
We present a time-variability study of young stellar objects (YSOs) in the cluster IRAS 20050+2720, performed at 3.6 and 4.5 μm with the Spitzer Space Telescope; this study is part of the Young Stellar Object VARiability (YSOVAR) project. We have collected light curves for 181 cluster members over 60 days. We find a high variability fraction among embedded cluster members of ca. 70%, whereas young stars without a detectable disk display variability less often (in ca. 50% of the cases) and with lower amplitudes. We detect periodic variability for 33 sources with periods primarily in the range of 2–6 days.more » Practically all embedded periodic sources display additional variability on top of their periodicity. Furthermore, we analyze the slopes of the tracks that our sources span in the color–magnitude diagram (CMD). We find that sources with long variability time scales tend to display CMD slopes that are at least partially influenced by accretion processes, while sources with short variability timescales tend to display extinction-dominated slopes. We find a tentative trend of X-ray detected cluster members to vary on longer timescales than the X-ray undetected members.« less
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NASA Astrophysics Data System (ADS)
Smith, Madison; Rhode, Katherine L.; Janowiecki, Steven
2016-01-01
We present results from WIYN pODI imaging of Cassiopeia III/Andromeda XXXII (Cas III/And XXXII), an Andromeda satellite dwarf galaxy recently discovered by Martin et al. (2013) in Pan-STARRS1 survey data. Detailed studies of satellite dwarf galaxies in the Local Group and its environs provide important insight into how low-mass galaxies form and evolve as well as how more massive galaxies are assembled in a hierarchical universe. The goal of this project is to obtain deep, wide-field photometry of Cas III in order to study its stellar population in more detail. The images used for this analysis were taken in October 2013 with the 24' x 24' pODI camera on the WIYN 3.5-m telescope in the SDSS g and i filters. Calibrated photometry was performed on all point sources in the g and i images and then used to quantify the radial distribution of stars in Cas III and to construct a color-magnitude diagram (CMD). We present this CMD along with a map of the resolved stellar population and measurements of the galaxy magnitude and structural properties. This research was supported by the NSF Research Experiences for Undergraduates program (grant number AST-1358980).
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Marques, Tanyse Bahia Carvalho; Neves, Juliana de Carvalho; Portes, Leslie Andrews; Salge, João Marcos; Zanoteli, Edmar; Reed, Umbertina Conti
2014-10-01
Respiratory complications are the main causes of morbidity and mortality in patients with neuromuscular disease (NMD). The objectives of this study were to determine the effects that routine daily home air-stacking maneuvers have on pulmonary function in patients with spinal muscular atrophy (SMA) and in patients with congenital muscular dystrophy (CMD), as well as to identify associations between spinal deformities and the effects of the maneuvers. Eighteen NMD patients (ten with CMD and eight with SMA) were submitted to routine daily air-stacking maneuvers at home with manual resuscitators for four to six months, undergoing pulmonary function tests before and after that period. The pulmonary function tests included measurements of FVC; PEF; maximum insufflation capacity (MIC); and assisted and unassisted peak cough flow (APCF and UPCF, respectively) with insufflations. After the use of home air-stacking maneuvers, there were improvements in the APCF and UPCF. In the patients without scoliosis, there was also a significant increase in FVC. When comparing patients with and without scoliosis, the increases in APCF and UPCF were more pronounced in those without scoliosis. Routine daily air-stacking maneuvers with a manual resuscitator appear to increase UPCF and APCF in patients with NMD, especially in those without scoliosis.
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The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation
NASA Astrophysics Data System (ADS)
Chen, Jundong
2018-03-01
Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.
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Dynamic Structure of a Molecular Liquid S0.5Cl0.5: Ab initio Molecular-Dynamics Simulations
NASA Astrophysics Data System (ADS)
Ohmura, Satoshi; Shimakura, Hironori; Kawakita, Yukinobu; Shimojo, Fuyuki; Yao, Makoto
2013-07-01
The static and dynamic structures of a molecular liquid S0.5Cl0.5 consisting of Cl--S--S--Cl (S2Cl2) type molecules are studied by means of ab initio molecular dynamics simulations. Both the calculated static and dynamic structure factors are in good agreement with experimental results. The dynamic structures are discussed based on van-Hove distinct correlation functions, molecular translational mean-square displacements (TMSD) and rotational mean-square displacements (RMSD). In the TMSD and RMSD, there are ballistic and diffusive regimes in the sub-picosecond and picosecond time regions, respectively. These time scales are consistent with the decay time observed experimentally. The interaction between molecules in the liquid is also discussed in comparison with that in another liquid chalcogen--halogen system Se0.5Cl0.5.
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NASA Astrophysics Data System (ADS)
Jagadeesh, B.; Prabhakar, A.; Demco, D. E.; Buda, A.; Blümich, B.
2005-03-01
The dynamics and molecular order of thin lipid (lecithin) films confined to 200, 100 and 20 nm cylindrical pores with varying surface coverage, were investigated by 1H multiple-quantum NMR. The results show that the molecular dynamics in the surface controlled layers are less hindered compared to those in the bulk. Dynamic heterogeneity among terminal CH 3 groups is evident. Enhanced dynamic freedom is observed for films with area per molecule, ˜ 128 Å 2. The results are discussed in terms of changes in the lipid molecular organization with respect to surface concentration, its plausible motional modes and dynamic heterogeneity.
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The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations
Boršnik, Urban; Miller, Benjamin T.; Brooks, Bernard R.; Janežič, Dušanka
2011-01-01
Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed-diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load-balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. PMID:21793007
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Ab Initio Calculations of Transport in Titanium and Aluminum Mixtures
NASA Astrophysics Data System (ADS)
Walker, Nicholas; Novak, Brian; Tam, Ka Ming; Moldovan, Dorel; Jarrell, Mark
In classical molecular dynamics simulations, the self-diffusion and shear viscosity of titanium about the melting point have fallen within the ranges provided by experimental data. However, the experimental data is difficult to collect and has been rather scattered, making it of limited value for the validation of these calculations. By using ab initio molecular dynamics simulations within the density functional theory framework, the classical molecular dynamics data can be validated. The dynamical data from the ab initio molecular dynamics can also be used to calculate new potentials for use in classical molecular dynamics, allowing for more accurate classical dynamics simulations for the liquid phase. For metallic materials such as titanium and aluminum alloys, these calculations are very valuable due to an increasing demand for the knowledge of their thermophysical properties that drive the development of new materials. For example, alongside knowledge of the surface tension, viscosity is an important input for modeling the additive manufacturing process at the continuum level. We are developing calculations of the viscosity along with the self-diffusion for aluminum, titanium, and titanium-aluminum alloys with ab initio molecular dynamics. Supported by the National Science Foundation through cooperative agreement OIA-1541079 and the Louisiana Board of Regents.
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Next Generation Extended Lagrangian Quantum-based Molecular Dynamics
NASA Astrophysics Data System (ADS)
Negre, Christian
2017-06-01
A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.
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2009-01-01
implicit solvents on peptide structure and dynamics , we performed extensive molecular dynamics simulations on the penta-peptide Cys-Ala-Gly-Gln-Trp. Two...end-to-end distances and dihedral angles obtained from molecular dynamics simulations with implicit solvent models were in a good agreement with those...to maintain the temperature of the systems. Introduction Molecular dynamics (MD) simulation techniques are widely used to study structure and
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NASA Astrophysics Data System (ADS)
Corradini, Dario; Coudert, François-Xavier; Vuilleumier, Rodolphe
2016-03-01
We use molecular dynamics simulations to study the thermodynamics, structure, and dynamics of the Li2CO3-K2CO3 (62:38 mol. %) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations data as reference. This simple force field allows efficient molecular simulations of phenomena at long time scales. We use this optimized force field to describe the behavior of the eutectic mixture in the 900-1100 K temperature range, at pressures between 0 and 5 GPa. After studying the equation of state in these thermodynamic conditions, we present molecular insight into the structure and dynamics of the melt. In particular, we present an analysis of the temperature and pressure dependence of the eutectic mixture's self-diffusion coefficients, viscosity, and ionic conductivity.
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Corradini, Dario; Coudert, François-Xavier; Vuilleumier, Rodolphe
2016-03-14
We use molecular dynamics simulations to study the thermodynamics, structure, and dynamics of the Li2CO3-K2CO3 (62:38 mol. %) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations data as reference. This simple force field allows efficient molecular simulations of phenomena at long time scales. We use this optimized force field to describe the behavior of the eutectic mixture in the 900-1100 K temperature range, at pressures between 0 and 5 GPa. After studying the equation of state in these thermodynamic conditions, we present molecular insight into the structure and dynamics of the melt. In particular, we present an analysis of the temperature and pressure dependence of the eutectic mixture's self-diffusion coefficients, viscosity, and ionic conductivity.
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How Dynamic Visualization Technology Can Support Molecular Reasoning
ERIC Educational Resources Information Center
Levy, Dalit
2013-01-01
This paper reports the results of a study aimed at exploring the advantages of dynamic visualization for the development of better understanding of molecular processes. We designed a technology-enhanced curriculum module in which high school chemistry students conduct virtual experiments with dynamic molecular visualizations of solid, liquid, and…
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Evaluation of a Tool for Producing and Presenting Interactive Videodisc Job Aids
1994-03-01
and MacroMind Director, which lacks some authoring capablities (Macromedia Inc, approximate cost of Sinclude systems in Macintosh format such as...HyperCair (Claris Corp., approximate cost of $199) or SuperCmd (Aldus Corp., approximate cost of $299) and systems in Windows format such as Guide 3.1...scripting language to be used with a wide variety of hardware components. The ELVIS hypermedia system uses manufaturers ’ external commands to control
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1978-01-01
South Carolina fo 9*10=0 ~c cmd me, hA. lUU~h~hum~gd.~ JANUARY 1978 85 01 11 084 S ~~ . . . . . . . . . . . . . . FEASIBILITY REPORT REVIEW OF REPORT...ADOPTED JANUARY 28, 1958 2 ENVIRONMENTAL ASSESSMENT . . °.. . . . . . . . . . . .. . .. -" . , .". * * . . . . . . . .. -~ . . . -. REVIEW OF REPORTS... review . As a result of this review , it was judged that some of the basic assumptions presented in the draft report were no longer applicable and that
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Galindo-Murillo, Rodrigo; Roe, Daniel R; Cheatham, Thomas E
2015-05-01
The structure and dynamics of DNA are critically related to its function. Molecular dynamics simulations augment experiment by providing detailed information about the atomic motions. However, to date the simulations have not been long enough for convergence of the dynamics and structural properties of DNA. Molecular dynamics simulations performed with AMBER using the ff99SB force field with the parmbsc0 modifications, including ensembles of independent simulations, were compared to long timescale molecular dynamics performed with the specialized Anton MD engine on the B-DNA structure d(GCACGAACGAACGAACGC). To assess convergence, the decay of the average RMSD values over longer and longer time intervals was evaluated in addition to assessing convergence of the dynamics via the Kullback-Leibler divergence of principal component projection histograms. These molecular dynamics simulations-including one of the longest simulations of DNA published to date at ~44μs-surprisingly suggest that the structure and dynamics of the DNA helix, neglecting the terminal base pairs, are essentially fully converged on the ~1-5μs timescale. We can now reproducibly converge the structure and dynamics of B-DNA helices, omitting the terminal base pairs, on the μs time scale with both the AMBER and CHARMM C36 nucleic acid force fields. Results from independent ensembles of simulations starting from different initial conditions, when aggregated, match the results from long timescale simulations on the specialized Anton MD engine. With access to large-scale GPU resources or the specialized MD engine "Anton" it is possible for a variety of molecular systems to reproducibly and reliably converge the conformational ensemble of sampled structures. This article is part of a Special Issue entitled: Recent developments of molecular dynamics. Copyright © 2014. Published by Elsevier B.V.
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Molecular motors interacting with their own tracks
NASA Astrophysics Data System (ADS)
Artyomov, Max N.; Morozov, Alexander Yu.; Kolomeisky, Anatoly B.
2008-04-01
Dynamics of molecular motors that move along linear lattices and interact with them via reversible destruction of specific lattice bonds is investigated theoretically by analyzing exactly solvable discrete-state “burnt-bridge” models. Molecular motors are viewed as diffusing particles that can asymmetrically break or rebuild periodically distributed weak links when passing over them. Our explicit calculations of dynamic properties show that coupling the transport of the unbiased molecular motor with the bridge-burning mechanism leads to a directed motion that lowers fluctuations and produces a dynamic transition in the limit of low concentration of weak links. Interaction between the backward biased molecular motor and the bridge-burning mechanism yields a complex dynamic behavior. For the reversible dissociation the backward motion of the molecular motor is slowed down. There is a change in the direction of the molecular motor’s motion for some range of parameters. The molecular motor also experiences nonmonotonic fluctuations due to the action of two opposing mechanisms: the reduced activity after the burned sites and locking of large fluctuations. Large spatial fluctuations are observed when two mechanisms are comparable. The properties of the molecular motor are different for the irreversible burning of bridges where the velocity and fluctuations are suppressed for some concentration range, and the dynamic transition is also observed. Dynamics of the system is discussed in terms of the effective driving forces and transitions between different diffusional regimes.
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Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.
Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas
2015-07-14
A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.
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Easy GROMACS: A Graphical User Interface for GROMACS Molecular Dynamics Simulation Package
NASA Astrophysics Data System (ADS)
Dizkirici, Ayten; Tekpinar, Mustafa
2015-03-01
GROMACS is a widely used molecular dynamics simulation package. Since it is a command driven program, it is difficult to use this program for molecular biologists, biochemists, new graduate students and undergraduate researchers who are interested in molecular dynamics simulations. To alleviate the problem for those researchers, we wrote a graphical user interface that simplifies protein preparation for a classical molecular dynamics simulation. Our program can work with various GROMACS versions and it can perform essential analyses of GROMACS trajectories as well as protein preparation. We named our open source program `Easy GROMACS'. Easy GROMACS can give researchers more time for scientific research instead of dealing with technical intricacies.
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Advanced Polymer Network Structures
2016-02-01
double networks in a single step was identified from coarse-grained molecular dynamics simulations of polymer solvents bearing rigid side chains dissolved...in a polymer network. Coarse-grained molecular dynamics simulations also explored the mechanical behavior of traditional double networks and...DRI), polymer networks, polymer gels, molecular dynamics simulations , double networks 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF
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Molecular Biodynamers: Dynamic Covalent Analogues of Biopolymers
2017-01-01
Conspectus Constitutional dynamic chemistry (CDC) features the use of reversible linkages at both molecular and supramolecular levels, including reversible covalent bonds (dynamic covalent chemistry, DCC) and noncovalent interactions (dynamic noncovalent chemistry, DNCC). Due to its inherent reversibility and stimuli-responsiveness, CDC has been widely utilized as a powerful tool for the screening of bioactive compounds, the exploitation of receptors or substrates driven by molecular recognition, and the fabrication of constitutionally dynamic materials. Implementation of CDC in biopolymer science leads to the generation of constitutionally dynamic analogues of biopolymers, biodynamers, at the molecular level (molecular biodynamers) through DCC or at the supramolecular level (supramolecular biodynamers) via DNCC. Therefore, biodynamers are prepared by reversible covalent polymerization or noncovalent polyassociation of biorelevant monomers. In particular, molecular biodynamers, biodynamers of the covalent type whose monomeric units are connected by reversible covalent bonds, are generated by reversible polymerization of bio-based monomers and can be seen as a combination of biopolymers with DCC. Owing to the reversible covalent bonds used in DCC, molecular biodynamers can undergo continuous and spontaneous constitutional modifications via incorporation/decorporation and exchange of biorelevant monomers in response to internal or external stimuli. As a result, they behave as adaptive materials with novel properties, such as self-healing, stimuli-responsiveness, and tunable mechanical and optical character. More specifically, molecular biodynamers combine the biorelevant characters (e.g., biocompatibility, biodegradability, biofunctionality) of bioactive monomers with the dynamic features of reversible covalent bonds (e.g., changeable, tunable, controllable, self-healing, and stimuli-responsive capacities), to realize synergistic properties in one system. In addition, molecular biodynamers are commonly produced in aqueous media under mild or even physiological conditions to suit their biorelated applications. In contrast to static biopolymers emphasizing structural stability and unity by using irreversible covalent bonds, molecular biodynamers are seeking relative structural adaptability and diversity through the formation of reversible covalent bonds. Based on these considerations, molecular biodynamers are capable of reorganizing their monomers, generating, identifying, and amplifying the fittest structures in response to environmental factors. Hence, molecular biodynamers have received considerable research attention over the past decades. Accordingly, the construction of molecular biodynamers through equilibrium polymerization of nucleobase-, carbohydrate- or amino-acid-based monomers can lead to the fabrication of dynamic analogues of nucleic acids (DyNAs), polysaccharides (glycodynamers), or proteins (dynamic proteoids), respectively. In this Account, we summarize recent advances in developing different types of molecular biodynamers as structural or functional biomimetics of biopolymers, including DyNAs, glycodynamers, and dynamic proteoids. We introduce how chemists utilize various reversible reactions to generate molecular biodynamers with specific sequences and well-ordered structures in aqueous medium. We also discuss and list their potential applications in various research fields, such as drug delivery, drug discovery, gene sensing, cancer diagnosis, and treatment. PMID:28169527
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Molecular dynamics simulations of large macromolecular complexes.
Perilla, Juan R; Goh, Boon Chong; Cassidy, C Keith; Liu, Bo; Bernardi, Rafael C; Rudack, Till; Yu, Hang; Wu, Zhe; Schulten, Klaus
2015-04-01
Connecting dynamics to structural data from diverse experimental sources, molecular dynamics simulations permit the exploration of biological phenomena in unparalleled detail. Advances in simulations are moving the atomic resolution descriptions of biological systems into the million-to-billion atom regime, in which numerous cell functions reside. In this opinion, we review the progress, driven by large-scale molecular dynamics simulations, in the study of viruses, ribosomes, bioenergetic systems, and other diverse applications. These examples highlight the utility of molecular dynamics simulations in the critical task of relating atomic detail to the function of supramolecular complexes, a task that cannot be achieved by smaller-scale simulations or existing experimental approaches alone. Copyright © 2015 Elsevier Ltd. All rights reserved.
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Generalized Green's function molecular dynamics for canonical ensemble simulations
NASA Astrophysics Data System (ADS)
Coluci, V. R.; Dantas, S. O.; Tewary, V. K.
2018-05-01
The need of small integration time steps (˜1 fs) in conventional molecular dynamics simulations is an important issue that inhibits the study of physical, chemical, and biological systems in real timescales. Additionally, to simulate those systems in contact with a thermal bath, thermostating techniques are usually applied. In this work, we generalize the Green's function molecular dynamics technique to allow simulations within the canonical ensemble. By applying this technique to one-dimensional systems, we were able to correctly describe important thermodynamic properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function. We show that the proposed technique also allows the use of time steps one order of magnitude larger than those typically used in conventional molecular dynamics simulations. We expect that this technique can be used in long-timescale molecular dynamics simulations.
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Glowacki, David R; O'Connor, Michael; Calabró, Gaetano; Price, James; Tew, Philip; Mitchell, Thomas; Hyde, Joseph; Tew, David P; Coughtrie, David J; McIntosh-Smith, Simon
2014-01-01
With advances in computational power, the rapidly growing role of computational/simulation methodologies in the physical sciences, and the development of new human-computer interaction technologies, the field of interactive molecular dynamics seems destined to expand. In this paper, we describe and benchmark the software algorithms and hardware setup for carrying out interactive molecular dynamics utilizing an array of consumer depth sensors. The system works by interpreting the human form as an energy landscape, and superimposing this landscape on a molecular dynamics simulation to chaperone the motion of the simulated atoms, affecting both graphics and sonified simulation data. GPU acceleration has been key to achieving our target of 60 frames per second (FPS), giving an extremely fluid interactive experience. GPU acceleration has also allowed us to scale the system for use in immersive 360° spaces with an array of up to ten depth sensors, allowing several users to simultaneously chaperone the dynamics. The flexibility of our platform for carrying out molecular dynamics simulations has been considerably enhanced by wrappers that facilitate fast communication with a portable selection of GPU-accelerated molecular force evaluation routines. In this paper, we describe a 360° atmospheric molecular dynamics simulation we have run in a chemistry/physics education context. We also describe initial tests in which users have been able to chaperone the dynamics of 10-alanine peptide embedded in an explicit water solvent. Using this system, both expert and novice users have been able to accelerate peptide rare event dynamics by 3-4 orders of magnitude.
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Molecular Dynamics Simulations and XAFS (MD-XAFS)
DOE Office of Scientific and Technical Information (OSTI.GOV)
Schenter, Gregory K.; Fulton, John L.
2017-01-20
MD-XAFS (Molecular Dynamics X-ray Adsorption Fine Structure) makes the connection between simulation techniques that generate an ensemble of molecular configurations and the direct signal observed from X-ray measurement.
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Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS
NASA Astrophysics Data System (ADS)
Fakhardji, W.; Gustafsson, M.
2017-02-01
We pursue simulations of collision-induced absorption in a mixture of argon and xenon gas at room temperature by means of classical molecular dynamics. The established theoretical approach (Hartmann et al. 2011 J. Chem. Phys. 134 094316) is implemented with the molecular dynamics package LAMMPS. The bound state features in the absorption spectrum are well reproduced with the molecular dynamics simulation in comparison with a laboratory measurement. The magnitude of the computed absorption, however, is underestimated in a large part of the spectrum. We suggest some aspects of the simulation that could be improved.
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Recovering star formation histories: Integrated-light analyses vs. stellar colour-magnitude diagrams
NASA Astrophysics Data System (ADS)
Ruiz-Lara, T.; Pérez, I.; Gallart, C.; Alloin, D.; Monelli, M.; Koleva, M.; Pompei, E.; Beasley, M.; Sánchez-Blázquez, P.; Florido, E.; Aparicio, A.; Fleurence, E.; Hardy, E.; Hidalgo, S.; Raimann, D.
2015-11-01
Context. Accurate star formation histories (SFHs) of galaxies are fundamental for understanding the build-up of their stellar content. However, the most accurate SFHs - those obtained from colour-magnitude diagrams (CMDs) of resolved stars reaching the oldest main-sequence turnoffs (oMSTO) - are presently limited to a few systems in the Local Group. It is therefore crucial to determine the reliability and range of applicability of SFHs derived from integrated light spectroscopy, as this affects our understanding of unresolved galaxies from low to high redshift. Aims: We evaluate the reliability of current full spectral fitting techniques in deriving SFHs from integrated light spectroscopy by comparing SFHs from integrated spectra to those obtained from deep CMDs of resolved stars. Methods: We have obtained a high signal-to-noise (S/N ~ 36.3 per Å) integrated spectrum of a field in the bar of the Large Magellanic Cloud (LMC) using EFOSC2 at the 3.6-metre telescope at La Silla Observatory. For this same field, resolved stellar data reaching the oMSTO are available. We have compared the star formation rate (SFR) as a function of time and the age-metallicity relation (AMR) obtained from the integrated spectrum using STECKMAP, and the CMD using the IAC-star/MinnIAC/IAC-pop set of routines. For the sake of completeness we also use and discuss other synthesis codes (STARLIGHT and ULySS) to derive the SFR and AMR from the integrated LMC spectrum. Results: We find very good agreement (average differences ~4.1%) between the SFR (t) and the AMR obtained using STECKMAP on the integrated light spectrum, and the CMD analysis. STECKMAP minimizes the impact of the age-metallicity degeneracy and has the advantage of preferring smooth solutions to recover complex SFHs by means of a penalized χ2. We find that the use of single stellar populations (SSPs) to recover the stellar content, using for instance STARLIGHT or ULySS codes, hampers the reconstruction of the SFR (t) and AMR shapes, yielding larger discrepancies with respect to the CMD results. These discrepancies can be reduced if spectral templates based on known and complex SFHs are employed rather than SSPs. Based on observations obtained at the 3.6 m ESO telescope on La Silla (Chile) and with the Hubble Space Telescope, operated by NASA.Appendices are available in electronic form at http://www.aanda.org
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John, Ann; McGregor, Joanne; Fone, David; Dunstan, Frank; Cornish, Rosie; Lyons, Ronan A; Lloyd, Keith R
2016-03-15
The robustness of epidemiological research using routinely collected primary care electronic data to support policy and practice for common mental disorders (CMD) anxiety and depression would be greatly enhanced by appropriate validation of diagnostic codes and algorithms for data extraction. We aimed to create a robust research platform for CMD using population-based, routinely collected primary care electronic data. We developed a set of Read code lists (diagnosis, symptoms, treatments) for the identification of anxiety and depression in the General Practice Database (GPD) within the Secure Anonymised Information Linkage Databank at Swansea University, and assessed 12 algorithms for Read codes to define cases according to various criteria. Annual incidence rates were calculated per 1000 person years at risk (PYAR) to assess recording practice for these CMD between January 1(st) 2000 and December 31(st) 2009. We anonymously linked the 2799 MHI-5 Caerphilly Health and Social Needs Survey (CHSNS) respondents aged 18 to 74 years to their routinely collected GP data in SAIL. We estimated the sensitivity, specificity and positive predictive value of the various algorithms using the MHI-5 as the gold standard. The incidence of combined depression/anxiety diagnoses remained stable over the ten-year period in a population of over 500,000 but symptoms increased from 6.5 to 20.7 per 1000 PYAR. A 'historical' GP diagnosis for depression/anxiety currently treated plus a current diagnosis (treated or untreated) resulted in a specificity of 0.96, sensitivity 0.29 and PPV 0.76. Adding current symptom codes improved sensitivity (0.32) with a marginal effect on specificity (0.95) and PPV (0.74). We have developed an algorithm with a high specificity and PPV of detecting cases of anxiety and depression from routine GP data that incorporates symptom codes to reflect GP coding behaviour. We have demonstrated that using diagnosis and current treatment alone to identify cases for depression and anxiety using routinely collected primary care data will miss a number of true cases given changes in GP recording behaviour. The Read code lists plus the developed algorithms will be applicable to other routinely collected primary care datasets, creating a platform for future e-cohort research into these conditions.
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Molecular System for the Division of Self-Propelled Oil Droplets by Component Feeding.
Banno, Taisuke; Toyota, Taro
2015-06-30
Unique dynamics using inanimate molecular assemblies have drawn a great amount of attention for demonstrating prebiomimetic molecular systems. For the construction of an organized logic combining two fundamental dynamics of life, we demonstrate here a molecular system that exhibits both division and self-propelled motion using oil droplets. The key molecule of this molecular system is a novel cationic surfactant containing a five-membered acetal moiety, and the molecular system can feed the self-propelled oil droplet composed of a benzaldehyde derivative and an alkanol. The division dynamics of the self-propelled oil droplets were observed through the hydrolysis of the cationic surfactant in bulk solution. The mechanism of the current dynamics is argued to be based on the supply of "fresh" oil components in the moving oil droplets, which is induced by the Marangoni instability. We consider this molecular system to be a prototype of self-reproducing inanimate molecular assembly exhibiting self-propelled motion.
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Islam, Md Ataul; Pillay, Tahir S
2017-08-01
In this study, we searched for potential DNA GyrB inhibitors using pharmacophore-based virtual screening followed by molecular docking and molecular dynamics simulation approaches. For this purpose, a set of 248 DNA GyrB inhibitors was collected from the literature and a well-validated pharmacophore model was generated. The best pharmacophore model explained that two each of hydrogen bond acceptors and hydrophobicity regions were critical for inhibition of DNA GyrB. Good statistical results of the pharmacophore model indicated that the model was robust in nature. Virtual screening of molecular databases revealed three molecules as potential antimycobacterial agents. The final screened promising compounds were evaluated in molecular docking and molecular dynamics simulation studies. In the molecular dynamics studies, RMSD and RMSF values undoubtedly explained that the screened compounds formed stable complexes with DNA GyrB. Therefore, it can be concluded that the compounds identified may have potential for the treatment of TB. © 2017 John Wiley & Sons A/S.
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Gedeon, Patrick C; Thomas, James R; Madura, Jeffry D
2015-01-01
Molecular dynamics simulation provides a powerful and accurate method to model protein conformational change, yet timescale limitations often prevent direct assessment of the kinetic properties of interest. A large number of molecular dynamic steps are necessary for rare events to occur, which allow a system to overcome energy barriers and conformationally transition from one potential energy minimum to another. For many proteins, the energy landscape is further complicated by a multitude of potential energy wells, each separated by high free-energy barriers and each potentially representative of a functionally important protein conformation. To overcome these obstacles, accelerated molecular dynamics utilizes a robust bias potential function to simulate the transition between different potential energy minima. This straightforward approach more efficiently samples conformational space in comparison to classical molecular dynamics simulation, does not require advanced knowledge of the potential energy landscape and converges to the proper canonical distribution. Here, we review the theory behind accelerated molecular dynamics and discuss the approach in the context of modeling protein conformational change. As a practical example, we provide a detailed, step-by-step explanation of how to perform an accelerated molecular dynamics simulation using a model neurotransmitter transporter embedded in a lipid cell membrane. Changes in protein conformation of relevance to the substrate transport cycle are then examined using principle component analysis.
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Comparative Investigation of Normal Modes and Molecular Dynamics of Hepatitis C NS5B Protein
NASA Astrophysics Data System (ADS)
Asafi, M. S.; Yildirim, A.; Tekpinar, M.
2016-04-01
Understanding dynamics of proteins has many practical implications in terms of finding a cure for many protein related diseases. Normal mode analysis and molecular dynamics methods are widely used physics-based computational methods for investigating dynamics of proteins. In this work, we studied dynamics of Hepatitis C NS5B protein with molecular dynamics and normal mode analysis. Principal components obtained from a 100 nanoseconds molecular dynamics simulation show good overlaps with normal modes calculated with a coarse-grained elastic network model. Coarse-grained normal mode analysis takes at least an order of magnitude shorter time. Encouraged by this good overlaps and short computation times, we analyzed further low frequency normal modes of Hepatitis C NS5B. Motion directions and average spatial fluctuations have been analyzed in detail. Finally, biological implications of these motions in drug design efforts against Hepatitis C infections have been elaborated.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Corradini, Dario; Vuilleumier, Rodolphe, E-mail: rodolphe.vuilleumier@ens.fr; Sorbonne Universités, UPMC Univ. Paris 06, PASTEUR, 75005 Paris
We use molecular dynamics simulations to study the thermodynamics, structure, and dynamics of the Li{sub 2}CO{sub 3}–K{sub 2}CO{sub 3} (62:38 mol. %) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations data as reference. This simple force field allows efficient molecular simulations of phenomena at long time scales. We use this optimized force field to describe the behavior of the eutectic mixture in the 900–1100 K temperature range, at pressures between 0 and 5 GPa. After studying the equation of state in these thermodynamic conditions, wemore » present molecular insight into the structure and dynamics of the melt. In particular, we present an analysis of the temperature and pressure dependence of the eutectic mixture’s self-diffusion coefficients, viscosity, and ionic conductivity.« less
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Enhanced Molecular Dynamics Methods Applied to Drug Design Projects.
Ziada, Sonia; Braka, Abdennour; Diharce, Julien; Aci-Sèche, Samia; Bonnet, Pascal
2018-01-01
Nobel Laureate Richard P. Feynman stated: "[…] everything that living things do can be understood in terms of jiggling and wiggling of atoms […]." The importance of computer simulations of macromolecules, which use classical mechanics principles to describe atom behavior, is widely acknowledged and nowadays, they are applied in many fields such as material sciences and drug discovery. With the increase of computing power, molecular dynamics simulations can be applied to understand biological mechanisms at realistic timescales. In this chapter, we share our computational experience providing a global view of two of the widely used enhanced molecular dynamics methods to study protein structure and dynamics through the description of their characteristics, limits and we provide some examples of their applications in drug design. We also discuss the appropriate choice of software and hardware. In a detailed practical procedure, we describe how to set up, run, and analyze two main molecular dynamics methods, the umbrella sampling (US) and the accelerated molecular dynamics (aMD) methods.
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NASA Astrophysics Data System (ADS)
Morris, Kevin F.; Billiot, Eugene J.; Billiot, Fereshteh H.; Hoffman, Charlene B.; Gladis, Ashley A.; Lipkowitz, Kenny B.; Southerland, William M.; Fang, Yayin
2015-08-01
Molecular dynamics simulations and NMR spectroscopy were used to compare the binding of two β-blocker drugs to the chiral molecular micelle poly-(sodium undecyl-(L)-leucine-valine). The molecular micelle is used as a chiral selector in capillary electrophoresis. This study is part of a larger effort to understand the mechanism of chiral recognition in capillary electrophoresis by characterizing the molecular micelle binding of chiral compounds with different geometries and charges. Propranolol and atenolol were chosen because their structures are similar, but their chiral interactions with the molecular micelle are different. Molecular dynamics simulations showed both propranolol enantiomers inserted their aromatic rings into the molecular micelle core and that (S)-propranolol associated more strongly with the molecular micelle than (R)-propranolol. This difference was attributed to stronger molecular micelle hydrogen bonding interactions experienced by (S)-propranolol. Atenolol enantiomers were found to bind near the molecular micelle surface and to have similar molecular micelle binding free energies.
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Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
DOE Office of Scientific and Technical Information (OSTI.GOV)
Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas
A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less
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Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas
2015-06-26
A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less
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Revised RB 100-9: A Guide to the Formulation and Selection of Feasible Tactical Courses of Action.
1981-04-23
Department of Defense ATTN: M. Minnemam U.S. Army Armament Rsch Dev & Cmd ATTN: K . Hinman ATTN: DRDAR-LCN-E ATTN: Strategic & Space Sys (OS) ATTN: F...B2590D. Is. K EY WORDS (Cmnthme an rever. side it aaeceety OWd IdentIfy by Week munst) Tactical Course of Action Defensive Operations Integrated... 12 CHAPTER 2. STEPS LOADING TO FORMULATION OF COURSES OF ACTION ..........13 Section I. Introduction
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Voice Handicap Index associated with common mental disorders in elementary school teachers.
da Rocha, Luise Marques; de Mattos Souza, Luciano Dias
2013-09-01
To verify the relationship between common mental disorders (CMDs) and the Voice Handicap Index (VHI) in elementary school teachers from municipal schools. The VHI mean scores in the group of teachers with symptoms of mental disorder were significantly higher than those in the group of teachers with no symptoms in the total scores of three subscales: disability (functional domain), handicap (emotional domain), and impairment (organic domain). An observational cross-sectional, quantitative study was conducted in the public schools of urban and rural areas of the city of Pelotas. A total of 575 teachers participated. Vocal handicap was measured using VHI, producing a total score and three subscales, including emotional, functional, and organic domains. The Self-Reporting Questionnaire, 20 items scale was used to measure mental disorder symptoms. A log transformation was used, followed by linear regression, to evaluate the relationship between the independent variables and the outcomes. Teachers with CMD symptoms and who took a sick leave from teaching because of voice problems obtained the lowest scores in VHI (P < 0.050). Emotional, functional, and organic voice handicap scores were significantly higher in teachers with CMD symptoms (P < 0.001). A close association between voice problems and mental disorders was identified based on the statistically significant association between high levels of voice handicap and the mental disorders. Copyright © 2013 The Voice Foundation. Published by Mosby, Inc. All rights reserved.
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Bauer, Rosalie; Dizer, Halim; Graeber, Ingeborg; Rosenwinkel, Karl-Heinz; López-Pila, Juan M
2011-01-01
The aim of the present study was to estimate the performance of slow sand filtration (SSF) facilities, including the time needed for reaching stabilization (maturation), operated with surface water bearing high fecal contamination, representing realistic conditions of rivers in many emerging countries. Surface water spiked with wastewater was infiltrated at different pore water velocities (PWV) and samples were collected at different migration distances. The samples were analyzed for phages and to a lesser extent for fecal bacteria and enteric adenoviruses. At the PWV of 50 cm/d, at which somatic phages showed highest removal, their mean log(10) removal after 90 cm migration was 3.2. No substantial differences of removal rates were observed at PWVs between 100 and 900 cm/d (2.3 log(10) mean removal). The log(10) mean removal of somatic phages was less than the observed for fecal bacteria and tended more towards that of enteric adenoviruses This makes somatic phages a potentially better process indicator than Escherichia coli for the removal of viruses in SSF. We conclude that SSF, and by inference in larger scale river bank filtration (RBF), is an excellent option as a component in multi-barrier systems for drinking water treatment also in areas where the sources of raw water are considerably fecally polluted, as often found in many emerging countries. Copyright © 2010 Elsevier Ltd. All rights reserved.
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The Extreme Hosts of Extreme Supernovae
NASA Astrophysics Data System (ADS)
Neill, James D.
2012-01-01
We present the results from a deeper survey of Luminous Supernova (LSN) hosts with the Galaxy Evolution Explorer (GALEX). We have added new, multiple kilo-second observations to our original observations of seventeen LSN hosts providing better constraints on their physical properties. We place the LSNe hosts on the galaxy NUV-r versus M(r) color magnitude diagram (CMD) with a larger comparison sample ( 26,000) to illustrate the extreme nature of these galaxies. The LSN hosts favor low-density regions of the galaxy CMD falling on the blue edge of the blue cloud toward the low luminosity end. The new observations provide tighter constraints on the star formation rates (SFRs) and stellar masses, M(*), and show that the LSNe result from regions of high specific star formation and yet low total SFR. This regime is of particular interest for exploring the upper end of the stellar IMF and its variation. If our understanding of the progenitors of the LSNe leans toward very massive (> 200 M_sun) progenitors, the potential for a conflict with IMF theory exists because the conditions found in the hosts producing the LSNe should not create such massive stars. If it also required that LSNe can only be produced in primordial or very low metallicity environments, then they will also provide evidence for strong variation in metallicity within a dwarf galaxy, since their masses are consistent with low, but not extreme metallicity.
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Population gradient in the Sextans dSph: comprehensive mapping of a dwarf galaxy by Suprime-Cam
NASA Astrophysics Data System (ADS)
Okamoto, S.; Arimoto, N.; Tolstoy, E.; Jablonka, P.; Irwin, M. J.; Komiyama, Y.; Yamada, Y.; Onodera, M.
2017-05-01
We present the deep and wide V and Ic photometry of the Sextans dwarf spheroidal galaxy (dSph) taken by the Suprime-Cam imager on the Subaru Telescope, which extends out to the tidal radius. The colour-magnitude diagram (CMD) reaches two magnitudes below the main-sequence (MS) turn-off, showing a steep red giant branch, a blue and a red horizontal branch (BHB and RHB, respectively), a sub-giant branch (SGB), an MS and blue stragglers (BSs). We construct the radial profile of each evolutionary phase and demonstrate that blue HB stars are more spatially extended, while red HB stars are more centrally concentrated than the other components. The colour distribution of SGB stars also varies with the galactocentric distance; the inner SGB stars shift bluer than those in the outskirts. The radial differences in the CMD morphology indicate the existence of the age gradient. The relatively younger stars (˜10 Gyr) are more centrally concentrated than the older ones (˜13 Gyr). The spatial contour maps of stars in different age bins also show that the younger population has a higher concentration and higher ellipticity than the older one. We also detect the centrally concentrated bright BS stars, the number of which is consistent with the idea that a part of these stars belongs to the remnant of a disrupted star cluster discovered in the previous spectroscopic studies.
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Observations of X-ray and EUV fluxes during X-class solar flares and response of upper ionosphere
NASA Astrophysics Data System (ADS)
Mahajan, K. K.; Lodhi, Neelesh K.; Upadhayaya, Arun K.
2010-12-01
Most studies dealing with solar flare effects in the upper ionosphere, where ionization is caused by EUV photons, have been based upon X-ray fluxes measured by the SOLRAD and GOES series of satellites. To check the validity of such studies, we compare simultaneous observations of GOES X-ray fluxes and SOHO EUV fluxes for 10 X-class solar flares which occurred during the maximum phase of sunspot cycle 23. These include the greatest flare of 4 November 2003, the fourth greatest flare of 28 October 2003 and the 14 July 2000 Bastille Day flare. We find that the peak intensities of the X-ray and EUV fluxes for these flares are poorly correlated, and this poor correlation is again seen when larger data containing 70 X-class flares, which occurred during the period January 1996 to December 2006, are examined. However, this correlation improves vastly when the central meridian distance (CMD) of the flare location is taken into account. We also study the response of the upper ionosphere to these fluxes by using the midday total electron content (TEC), observed for these flares by Liu et al. (2006). We find that peak enhancement in TEC is highly correlated with peak enhancement in EUV flux. The correlation, though poor with the X-ray flux, improves greatly when the CMD of flare location is considered.
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STELLAR ARCHEOLOGY IN THE GALACTIC HALO WITH ULTRA-FAINT DWARFS. VII. HERCULES
DOE Office of Scientific and Technical Information (OSTI.GOV)
Musella, Ilaria; Ripepi, Vincenzo; Marconi, Marcella, E-mail: ilaria@na.astro.it, E-mail: ripepi@na.astro.it, E-mail: marcella@na.astro.it
2012-09-10
We present the first time-series study of the ultra-faint dwarf galaxy Hercules. Using a variety of telescope/instrument facilities we secured about 50 V and 80 B epochs. These data allowed us to detect and characterize 10 pulsating variable stars in Hercules. Our final sample includes six fundamental-mode (ab-type) and three first-overtone (c-type) RR Lyrae stars, and one Anomalous Cepheid. The average period of the ab-type RR Lyrae stars, (P{sub ab}) = 0.68 days ({sigma} = 0.03 days), places Hercules in the Oosterhoff II group, as found for almost the totality of the ultra-faint dwarf galaxies investigated so far for variability.more » The RR Lyrae stars were used to obtain independent estimates of the metallicity, reddening, and distance to Hercules, for which we find [Fe/H] = -2.30 {+-} 0.15 dex, E(B - V) = 0.09 {+-} 0.02 mag, and (m - M){sub 0} = 20.6 {+-} 0.1 mag, in good agreement with the literature values. We have obtained a V, B - V color-magnitude diagram (CMD) of Hercules that reaches V {approx} 25 mag and extends beyond the galaxy's half-light radius over a total area of 40' Multiplication-Sign 36'. The CMD and the RR Lyrae stars indicate the presence of a population as old and metal-poor as (at least) the Galactic globular cluster M68.« less
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Hees, Hiske L; Nieuwenhuijsen, Karen; Koeter, Maarten W J; Bültmann, Ute; Schene, Aart H
2012-01-01
To examine the perspectives of key stakeholders involved in the return-to-work (RTW) process regarding the definition of successful RTW outcome after sickness absence related to common mental disorders (CMD's). A mixed-method design was used: First, we used qualitative methods (focus groups, interviews) to identify a broad range of criteria important for the definition of successful RTW (N = 57). Criteria were grouped into content-related clusters. Second, we used a quantitative approach (online questionnaire) to identify, among a larger stakeholder sample (N = 178), the clusters and criteria most important for successful RTW. A total of 11 clusters, consisting of 52 unique criteria, were identified. In defining successful RTW, supervisors and occupational physicians regarded "Sustainability" and "At-work functioning" most important, while employees regarded "Sustainability," "Job satisfaction," "Work-home balance," and "Mental Functioning" most important. Despite agreement on the importance of certain criteria, considerable differences among stakeholders were observed. Key stakeholders vary in the aspects and criteria they regard as important when defining successful RTW after CMD-related sickness absence. Current definitions of RTW outcomes used in scientific research may not accurately reflect these key stakeholder perspectives. Future studies should be more aware of the perspective from which they aim to evaluate the effectiveness of a RTW intervention, and define their RTW outcomes accordingly.
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A pH-responsive carboxymethyl dextran-based conjugate as a carrier of docetaxel for cancer therapy.
Han, Hwa Seung; Lee, Minchang; An, Jae Yoon; Son, Soyoung; Ko, Hyewon; Lee, Hansang; Chae, Yee Soo; Kang, Young Mo; Park, Jae Hyung
2016-05-01
Although docetaxel is available for the treatment of various cancers, its clinical applications are limited by its poor water solubility and toxicity to normal cells, resulting in severe adverse effects. In this study, we synthesized a polymeric conjugate with an acid-labile ester linkage, consisting of carboxymethyl dextran (CMD) and docetaxel (DTX), as a potential anticancer drug delivery system. The conjugate exhibited sustained release of DTX in physiological buffer (pH 7.4), whereas its release rate increased remarkably under mildly acidic conditions (pH < 6.5), mimicking the intracellular environment. Cytotoxicity tests conducted in vitro demonstrated that the conjugate exhibited much higher toxicity to cancer cells under mildly acidic conditions than at physiological buffer (pH 7.4). These results implied that the ester linkage in the conjugate allowed for selective release of biologically active DTX under mildly acidic conditions. The in vivo biodistribution of a Cy5.5-labeled conjugate was observed using the noninvasive optical imaging technique after its systemic administration into tumor-bearing mice. The conjugate was effectively accumulated into the tumor site, which may have been because of an enhanced permeability and retention effect. In addition, in vivo antitumor efficacy of the conjugate was significantly higher than that of free DTX. Overall, the CMD-based conjugate might have promising potential as a carrier of DTX for cancer therapy. © 2015 Wiley Periodicals, Inc.
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Maynard, L; Rème, C A; Viaud, S
2011-11-01
Two antimicrobial shampoos for treatment of canine Malassezia dermatitis (CMD) were compared in a prospective, randomised, single-blinded, field clinical trial. Sixty-seven dogs with pedal or generalised dermatitis associated with Malassezia overgrowth (MO) were treated with 3% chlorhexidine shampoo (3%CHX) or 2% miconazole-2% chlorhexidine shampoo (2%MIC/CHX) and evaluated for up to 6 weeks until cytological recovery. Pruritus, erythema, papules, greasy seborrhoea, scaling, malodour, excoriations, secondary hairloss, lichenification, hyperpigmentation and lesion extent were each scored on a 0-3 severity scale and combined making an aggregate score. Among 54 dogs with good treatment compliance, reduction of yeast counts by at least 88% was recorded in 21 of 22 dogs with 3%CHX and 30 of 32 dogs with 2%MIC/CHX. No significant difference was detected between products for yeast count reduction (P=0·592). Time to cytological recovery was not significantly different between groups (P=0·960). Lesion score was significantly reduced in both groups after treatment (72·5 ±25·7% with 3%CHX versus 78·7 ±22·3% with 2%MIC/CHX, P=0·309). Four dogs treated with chlorhexidine shampoo showed minor adverse effects. In this study, 3%CHX was clinically as effective as 2%MIC/CHX for treatment of CMD. © 2011 British Small Animal Veterinary Association.
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Ahmed, Shaimaa; Vepuri, Suresh B; Jadhav, Mahantesh; Kalhapure, Rahul S; Govender, Thirumala
2018-06-01
Nano-drug delivery systems have proven to be an efficient formulation tool to overcome the challenges with current antibiotics therapy and resistance. A series of pH-responsive lipid molecules were designed and synthesized for future liposomal formulation as a nano-drug delivery system for vancomycin at the infection site. The structures of these lipids differ from each other in respect of hydrocarbon tails: Lipid1, 2, 3 and 4 have stearic, oleic, linoleic, and linolenic acid hydrocarbon chains, respectively. The impact of variation in the hydrocarbon chain in the lipid structure on drug encapsulation and release profile, as well as mode of drug interaction, was investigated using molecular modeling analyses. A wide range of computational tools, including accelerated molecular dynamics, normal molecular dynamics, binding free energy calculations and principle component analysis, were applied to provide comprehensive insight into the interaction landscape between vancomycin and the designed lipid molecules. Interestingly, both MM-GBSA and MM-PBSA binding affinity calculations using normal molecular dynamics and accelerated molecular dynamics trajectories showed a very consistent trend, where the order of binding affinity towards vancomycin was lipid4 > lipid1 > lipid2 > lipid3. From both normal molecular dynamics and accelerated molecular dynamics, the interaction of lipid3 with vancomycin is demonstrated to be the weakest (∆G binding = -2.17 and -11.57, for normal molecular dynamics and accelerated molecular dynamics, respectively) when compared to other complexes. We believe that the degree of unsaturation of the hydrocarbon chain in the lipid molecules may impact on the overall conformational behavior, interaction mode and encapsulation (wrapping) of the lipid molecules around the vancomycin molecule. This thorough computational analysis prior to the experimental investigation is a valuable approach to guide for predicting the encapsulation ability, drug release and further development of novel liposome-based pH-responsive nano-drug delivery system with refined structural and chemical features of potential lipid molecule for formulation development.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Hollas, Daniel; Sistik, Lukas; Hohenstein, Edward G.
Here, we show that the floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the widely used complete active space self-consistent field (CASSCF) method in direct nonadiabatic dynamics simulations. We have simulated photodynamics of three archetypal molecules in photodynamics: ethylene, methaniminium cation, and malonaldehyde. We compared the time evolution of electronic populations and reaction mechanisms as revealed by the FOMO-CASCI and CASSCF approaches. Generally, the two approaches provide similar results. Some dynamical differences are observed, but these can be traced back to energetically minor differences in the potential energy surfaces. We suggest thatmore » the FOMO-CASCI method represents, due to its efficiency and stability, a promising approach for direct ab initio dynamics in the excited state.« less
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Molecular Dynamics implementation of BN2D or 'Mercedes Benz' water model
NASA Astrophysics Data System (ADS)
Scukins, Arturs; Bardik, Vitaliy; Pavlov, Evgen; Nerukh, Dmitry
2015-05-01
Two-dimensional 'Mercedes Benz' (MB) or BN2D water model (Naim, 1971) is implemented in Molecular Dynamics. It is known that the MB model can capture abnormal properties of real water (high heat capacity, minima of pressure and isothermal compressibility, negative thermal expansion coefficient) (Silverstein et al., 1998). In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal-isobaric (NPT) ensembles for the model from Molecular Dynamics simulation are derived and verified against known Monte Carlo results. The convergence of the thermodynamic properties and the system's numerical stability are investigated. The results qualitatively reproduce the peculiarities of real water making the model a visually convenient tool that also requires less computational resources, thus allowing simulations of large (hydrodynamic scale) molecular systems. We provide the open source code written in C/C++ for the BN2D water model implementation using Molecular Dynamics.
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ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems.
Niethammer, Christoph; Becker, Stefan; Bernreuther, Martin; Buchholz, Martin; Eckhardt, Wolfgang; Heinecke, Alexander; Werth, Stephan; Bungartz, Hans-Joachim; Glass, Colin W; Hasse, Hans; Vrabec, Jadran; Horsch, Martin
2014-10-14
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures and currently holds the world record for the largest molecular simulation with over four trillion particles. It enables the application of pair potentials to length and time scales that were previously out of scope for molecular dynamics simulation. With an efficient dynamic load balancing scheme, it delivers high scalability even for challenging heterogeneous configurations. Presently, multicenter rigid potential models based on Lennard-Jones sites, point charges, and higher-order polarities are supported. Due to its modular design, ls1 mardyn can be extended to new physical models, methods, and algorithms, allowing future users to tailor it to suit their respective needs. Possible applications include scenarios with complex geometries, such as fluids at interfaces, as well as nonequilibrium molecular dynamics simulation of heat and mass transfer.
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NASA Astrophysics Data System (ADS)
Hammond, Philip S.; Wu, Yudong; Harris, Rebecca; Minehardt, Todd J.; Car, Roberto; Schmitt, Jeffrey D.
2005-01-01
A variety of biologically active small molecules contain prochiral tertiary amines, which become chiral centers upon protonation. S-nicotine, the prototypical nicotinic acetylcholine receptor agonist, produces two diastereomers on protonation. Results, using both classical (AMBER) and ab initio (Car-Parrinello) molecular dynamical studies, illustrate the significant differences in conformational space explored by each diastereomer. As is expected, this phenomenon has an appreciable effect on nicotine's energy hypersurface and leads to differentiation in molecular shape and divergent sampling. Thus, protonation induced isomerism can produce dynamic effects that may influence the behavior of a molecule in its interaction with a target protein. We also examine differences in the conformational dynamics for each diastereomer as quantified by both molecular dynamics methods.
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ERIC Educational Resources Information Center
Fuson, Michael M.
2017-01-01
Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…
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Nuclear Dynamics at Molecule–Metal Interfaces: A Pseudoparticle Perspective
Galperin, Michael; Nitzan, Abraham
2015-11-20
We discuss nuclear dynamics at molecule-metal interfaces including nonequilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we introduce gradient expansion to reduce the adiabatic nuclear dynamics (that is, nuclear dynamics on a single molecular potential surface) into its semiclassical form while maintaining the effect of the nonadiabatic electronic transitions between different molecular charge states. Finally, this yields a set of equations for the nuclear dynamics in the presence of these nonadiabatic transitions, which reproduce the surface-hopping formulation in the limit of small metal-molecule coupling (where broadening of the molecularmore » energy levels can be disregarded) and Ehrenfest dynamics (motion on the potential of mean force) when information on the different charging states is traced out.« less
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Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
NASA Astrophysics Data System (ADS)
Hamelberg, Donald; Mongan, John; McCammon, J. Andrew
2004-06-01
Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations. These systems are trapped in potential energy minima with high free energy barriers for large numbers of computational steps. The dynamic evolution of many molecular systems occurs through a series of rare events as the system moves from one potential energy basin to another. Therefore, we have proposed a robust bias potential function that can be used in an efficient accelerated molecular dynamics approach to simulate the transition of high energy barriers without any advance knowledge of the location of either the potential energy wells or saddle points. In this method, the potential energy landscape is altered by adding a bias potential to the true potential such that the escape rates from potential wells are enhanced, which accelerates and extends the time scale in molecular dynamics simulations. Our definition of the bias potential echoes the underlying shape of the potential energy landscape on the modified surface, thus allowing for the potential energy minima to be well defined, and hence properly sampled during the simulation. We have shown that our approach, which can be extended to biomolecules, samples the conformational space more efficiently than normal molecular dynamics simulations, and converges to the correct canonical distribution.
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NASA Astrophysics Data System (ADS)
Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel
2018-06-01
We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.
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Water dynamics in protein hydration shells: the molecular origins of the dynamical perturbation.
Fogarty, Aoife C; Laage, Damien
2014-07-17
Protein hydration shell dynamics play an important role in biochemical processes including protein folding, enzyme function, and molecular recognition. We present here a comparison of the reorientation dynamics of individual water molecules within the hydration shell of a series of globular proteins: acetylcholinesterase, subtilisin Carlsberg, lysozyme, and ubiquitin. Molecular dynamics simulations and analytical models are used to access site-resolved information on hydration shell dynamics and to elucidate the molecular origins of the dynamical perturbation of hydration shell water relative to bulk water. We show that all four proteins have very similar hydration shell dynamics, despite their wide range of sizes and functions, and differing secondary structures. We demonstrate that this arises from the similar local surface topology and surface chemical composition of the four proteins, and that such local factors alone are sufficient to rationalize the hydration shell dynamics. We propose that these conclusions can be generalized to a wide range of globular proteins. We also show that protein conformational fluctuations induce a dynamical heterogeneity within the hydration layer. We finally address the effect of confinement on hydration shell dynamics via a site-resolved analysis and connect our results to experiments via the calculation of two-dimensional infrared spectra.
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Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation
2014-01-01
Protein hydration shell dynamics play an important role in biochemical processes including protein folding, enzyme function, and molecular recognition. We present here a comparison of the reorientation dynamics of individual water molecules within the hydration shell of a series of globular proteins: acetylcholinesterase, subtilisin Carlsberg, lysozyme, and ubiquitin. Molecular dynamics simulations and analytical models are used to access site-resolved information on hydration shell dynamics and to elucidate the molecular origins of the dynamical perturbation of hydration shell water relative to bulk water. We show that all four proteins have very similar hydration shell dynamics, despite their wide range of sizes and functions, and differing secondary structures. We demonstrate that this arises from the similar local surface topology and surface chemical composition of the four proteins, and that such local factors alone are sufficient to rationalize the hydration shell dynamics. We propose that these conclusions can be generalized to a wide range of globular proteins. We also show that protein conformational fluctuations induce a dynamical heterogeneity within the hydration layer. We finally address the effect of confinement on hydration shell dynamics via a site-resolved analysis and connect our results to experiments via the calculation of two-dimensional infrared spectra. PMID:24479585
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How Dynamic Visualization Technology can Support Molecular Reasoning
NASA Astrophysics Data System (ADS)
Levy, Dalit
2013-10-01
This paper reports the results of a study aimed at exploring the advantages of dynamic visualization for the development of better understanding of molecular processes. We designed a technology-enhanced curriculum module in which high school chemistry students conduct virtual experiments with dynamic molecular visualizations of solid, liquid, and gas. They interact with the visualizations and carry out inquiry activities to make and refine connections between observable phenomena and atomic level processes related to phase change. The explanations proposed by 300 pairs of students in response to pre/post-assessment items have been analyzed using a scale for measuring the level of molecular reasoning. Results indicate that from pretest to posttest, students make progress in their level of molecular reasoning and are better able to connect intermolecular forces and phase change in their explanations. The paper presents the results through the lens of improvement patterns and the metaphor of the "ladder of molecular reasoning," and discusses how this adds to our understanding of the benefits of interacting with dynamic molecular visualizations.
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Thermostatted molecular dynamics: How to avoid the Toda demon hidden in Nose-Hoover dynamics
DOE Office of Scientific and Technical Information (OSTI.GOV)
Holian, B.L.; Voter, A.F.; Ravelo, R.
The Nose-Hoover thermostat, which is often used in the hope of modifying molecular dynamics trajectories in order to achieve canonical-ensemble averages, has hidden in it a Toda ``demon,`` which can give rise to unwanted, noncanonical undulations in the instantaneous kinetic temperature. We show how these long-lived oscillations arise from insufficient coupling of the thermostat to the atoms, and give straightforward, practical procedures for avoiding this weak-coupling pathology in isothermal molecular dynamics simulations.
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Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dong, Liyuan; Setyawan, Wahyu; Li, Yuhong
2017-01-01
Molecular dynamics simulations of low-energy displacements in titanate pyrochlores have been carried out along three main directions, to determineE dfor A, Ti and O, corresponding defect configurations, and defect formation dynamics.
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Modelling and enhanced molecular dynamics to steer structure-based drug discovery.
Kalyaanamoorthy, Subha; Chen, Yi-Ping Phoebe
2014-05-01
The ever-increasing gap between the availabilities of the genome sequences and the crystal structures of proteins remains one of the significant challenges to the modern drug discovery efforts. The knowledge of structure-dynamics-functionalities of proteins is important in order to understand several key aspects of structure-based drug discovery, such as drug-protein interactions, drug binding and unbinding mechanisms and protein-protein interactions. This review presents a brief overview on the different state of the art computational approaches that are applied for protein structure modelling and molecular dynamics simulations of biological systems. We give an essence of how different enhanced sampling molecular dynamics approaches, together with regular molecular dynamics methods, assist in steering the structure based drug discovery processes. Copyright © 2013 Elsevier Ltd. All rights reserved.
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Sengupta, Durba; Prasanna, Xavier; Mohole, Madhura; Chattopadhyay, Amitabha
2018-06-07
Gprotein-coupled receptors (GPCRs) are seven transmembrane receptors that mediate a large number of cellular responses and are important drug targets. One of the current challenges in GPCR biology is to analyze the molecular signatures of receptor-lipid interactions and their subsequent effects on GPCR structure, organization, and function. Molecular dynamics simulation studies have been successful in predicting molecular determinants of receptor-lipid interactions. In particular, predicted cholesterol interaction sites appear to correspond well with experimentally determined binding sites and estimated time scales of association. In spite of several success stories, the methodologies in molecular dynamics simulations are still emerging. In this Feature Article, we provide a comprehensive overview of coarse-grain and atomistic molecular dynamics simulations of GPCR-lipid interaction in the context of experimental observations. In addition, we discuss the effect of secondary and tertiary structural constraints in coarse-grain simulations in the context of functional dynamics and structural plasticity of GPCRs. We envision that this comprehensive overview will help resolve differences in computational studies and provide a way forward.
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Novel Breast Cancer Therapeutics Based on Bacterial Cupredoxin
2008-09-01
M. and Lim, C. (1999) Exploring the dynamic information content of a protein NMR structure: comparison of a molecular dynamics simulation with the...crowding has structural effects on the folded ensemble of polypeptides. energy landscape theory excluded volume effect molecular simulations protein... molecular simulations (51). Thermo- dynamic properties such as the radius of gyration (Rg), shape parameters ( and S) (11), and the fraction of native
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Visualizing Energy on Target: Molecular Dynamics Simulations
2017-12-01
ARL-TR-8234 ● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics Simulations by DeCarlos E...return it to the originator. ARL-TR-8234● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics...REPORT TYPE Technical Report 3. DATES COVERED (From - To) 1 October 2015–30 September 2016 4. TITLE AND SUBTITLE Visualizing Energy on Target
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Free-Energy Profiles of Membrane Insertion of the M2 Transmembrane Peptide from Influenza A Virus
2008-12-01
ABSTRACT The insertion of the M2 transmembrane peptide from influenza A virus into a membrane has been studied with molecular - dynamics simulations ...performed replica-exchange molecular - dynamics simulations with umbrella-sampling techniques to characterize the probability distribution and conformation...atomic- detailed molecular dynamics (MD) simulation techniques represent a valuable complementary methodology to inves- tigate membrane-insertion of
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van der Vaart, Arjan
2015-05-01
Protein-DNA binding often involves dramatic conformational changes such as protein folding and DNA bending. While thermodynamic aspects of this behavior are understood, and its biological function is often known, the mechanism by which the conformational changes occur is generally unclear. By providing detailed structural and energetic data, molecular dynamics simulations have been helpful in elucidating and rationalizing protein-DNA binding. This review will summarize recent atomistic molecular dynamics simulations of the conformational dynamics of DNA and protein-DNA binding. A brief overview of recent developments in DNA force fields is given as well. Simulations have been crucial in rationalizing the intrinsic flexibility of DNA, and have been instrumental in identifying the sequence of binding events, the triggers for the conformational motion, and the mechanism of binding for a number of important DNA-binding proteins. Molecular dynamics simulations are an important tool for understanding the complex binding behavior of DNA-binding proteins. With recent advances in force fields and rapid increases in simulation time scales, simulations will become even more important for future studies. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014. Published by Elsevier B.V.
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NASA Astrophysics Data System (ADS)
Stolow, Albert
We discuss the probing and control of molecular wavepacket dynamics in the context of three main `pillars' of light-matter interaction: time, phase, intensity. Time: Using short, coherent laser pulses and perturbative matter-field interactions, we study molecular wavepackets with a focus on the ultrafast non-Born-Oppenheimer dynamics, that is, the coupling of electronic and nuclear motions. Time-Resolved Photoelectron Spectroscopy (TRPES) is a powerful ultrafast probe of these processes in polyatomic molecules because it is sensitive both electronic and vibrational dynamics. Ideally, one would like to observe these ultrafast processes from the molecule's point of view - the Molecular Frame - thereby avoiding loss of information due to orientational averaging. This can be achieved by Time-Resolved Coincidence Imaging Spectroscopy (TRCIS) which images 3D recoil vectors of both photofragments and photoelectrons, in coincidence and as a function of time, permitting direct Molecular Frame imaging of valence electronic dynamics during a molecular dynamics. Phase: Using intermediate strength non-perturbative interactions, we apply the second order (polarizability) Non-Resonant Dynamic Stark Effect (NRDSE) to control molecular dynamics without any net absorption of light. NRDSE is also the interaction underlying molecular alignment and applies to field-free 1D of linear molecules and field-free 3D alignment of general (asymmetric) molecules. Using laser alignment, we can transiently fix a molecule in space, yielding a more general approach to direct Molecular Frame imaging of valence electronic dynamics during a chemical reaction. Intensity: In strong (ionizing) laser fields, a new laser-matter physics emerges for polyatomic systems wherein both the single active electron picture and the adiabatic electron response, both implicit in the standard 3-step models, can fail dramatically. This has important consequences for all attosecond strong field spectroscopies of polyatomic molecules, including high harmonic generation (HHG). We discuss an experimental method, Channel-Resolved Above Threshold Ionization (CRATI), which directly unveils the electronic channels participating in the attosecond molecular strong field ionization response [10]. This work was supported by the National Research Council of Canada and the Natural Sciences & Engineering Research Council.
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Perspective: A Dynamics-Based Classification of Ventricular Arrhythmias
Weiss, James N.; Garfinkel, Alan; Karagueuzian, Hrayr S.; Nguyen, Thao P.; Olcese, Riccardo; Chen, Peng-Sheng; Qu, Zhilin
2015-01-01
Despite key advances in the clinical management of life-threatening ventricular arrhythmias, culminating with the development of implantable cardioverter-defibrillators and catheter ablation techniques, pharmacologic/biologic therapeutics have lagged behind. The fundamental issue is that biological targets are molecular factors. Diseases, however, represent emergent properties at the scale of the organism that result from dynamic interactions between multiple constantly changing molecular factors. For a pharmacologic/biologic therapy to be effective, it must target the dynamic processes that underlie the disease. Here we propose a classification of ventricular arrhythmias that is based on our current understanding of the dynamics occurring at the subcellular, cellular, tissue and organism scales, which cause arrhythmias by simultaneously generating arrhythmia triggers and exacerbating tissue vulnerability. The goal is to create a framework that systematically links these key dynamic factors together with fixed factors (structural and electrophysiological heterogeneity) synergistically promoting electrical dispersion and increased arrhythmia risk to molecular factors that can serve as biological targets. We classify ventricular arrhythmias into three primary dynamic categories related generally to unstable Ca cycling, reduced repolarization, and excess repolarization, respectively. The clinical syndromes, arrhythmia mechanisms, dynamic factors and what is known about their molecular counterparts are discussed. Based on this framework, we propose a computational-experimental strategy for exploring the links between molecular factors, fixed factors and dynamic factors that underlie life-threatening ventricular arrhythmias. The ultimate objective is to facilitate drug development by creating an in silico platform to evaluate and predict comprehensively how molecular interventions affect not only a single targeted arrhythmia, but all primary arrhythmia dynamics categories as well as normal cardiac excitation-contraction coupling. PMID:25769672
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Deichmann, Gregor; Marcon, Valentina; Vegt, Nico F. A. van der, E-mail: vandervegt@csi.tu-darmstadt.de
Molecular simulations of soft matter systems have been performed in recent years using a variety of systematically coarse-grained models. With these models, structural or thermodynamic properties can be quite accurately represented while the prediction of dynamic properties remains difficult, especially for multi-component systems. In this work, we use constraint molecular dynamics simulations for calculating dissipative pair forces which are used together with conditional reversible work (CRW) conservative forces in dissipative particle dynamics (DPD) simulations. The combined CRW-DPD approach aims to extend the representability of CRW models to dynamic properties and uses a bottom-up approach. Dissipative pair forces are derived frommore » fluctuations of the direct atomistic forces between mapped groups. The conservative CRW potential is obtained from a similar series of constraint dynamics simulations and represents the reversible work performed to couple the direct atomistic interactions between the mapped atom groups. Neopentane, tetrachloromethane, cyclohexane, and n-hexane have been considered as model systems. These molecular liquids are simulated with atomistic molecular dynamics, coarse-grained molecular dynamics, and DPD. We find that the CRW-DPD models reproduce the liquid structure and diffusive dynamics of the liquid systems in reasonable agreement with the atomistic models when using single-site mapping schemes with beads containing five or six heavy atoms. For a two-site representation of n-hexane (3 carbons per bead), time scale separation can no longer be assumed and the DPD approach consequently fails to reproduce the atomistic dynamics.« less
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Solar Heating Retrofit of Military Family Housing
1976-09-01
7625th Civil Engineering Squadron at the Air Fn!’ce Academy, the officers and men of the 12th Weather Squadron at Peterson Air Force Base , and the... based . 1-3 I j 4 ,,-.- cmD PA*& ARGNK FILMED CHAPTER 2 PROJECT OVERVIEW 2.1 Problem Addressed This project addresses the problem concerned with the...Force Academy are representative of what can be expected in the composition of the 2-1 real property base of Air Force installations in the future; c
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The giga-CMD of the VVV survey
NASA Astrophysics Data System (ADS)
Alonso-García, J.; Gonzalez, O. A.; Hempel, M.; Minniti, D.; Pullen, P.; Saito, R. K.; Valenti, E.; Zoccali, M.
2017-07-01
The VISTA Variables in the Vía Láctea (VVV) survey has changed our picture of the inner Galaxy in the last years. Using the near-infrared images VVV provides, we have been able to build deep and homogenous color-magnitude diagrams (CMDs) of the bulge and inner disk of the Milky Way, which contain around one billion sources. We are using these CMDs to learn about the physical parameters and structure of the central regions of our Galaxy, along with the extinction towards them.
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The Utilization of Network Enabled Capability in NATO Air C2 and Targeting Systems
2013-06-01
TBMCS Mission Exchange 3.1 ICC-JCOP JCOP aims to provide a common operational picture to the NATO users to increase the situational awareness by...transformation steps (Figure 9). Figure 9: WISI consumed by Oracle’s SOA tools 3.4 ICC-ACCS- TBMCS Mission Exchange The aim of this experiment was to... TBMCS ) using a common methodology. For this purpose, initially, a common mission definition (CMD) was defined which had the same meaning for all of
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Lukin, P. A., E-mail: P.A.Lukin@inp.nsk.su; Anisenkov, A. V.; Aulchenko, V. M.
The cross sections for the processes e{sup +}e{sup −} → 2(π{sup +}π{sup −}π{sup 0}) and e{sup +}e{sup −} → 3(π{sup +}π{sup −}) at c.m. energies in the range of 1.5–2 GeV were measured with the aid of the CMD-3 detector at the VEPP-2000 collider of the Budker Institute of Nuclear Physics (Novosibirsk, Siberian Branch, Russian Academy of Sciences). The integrated luminosity in the respective experiment was 22 pb{sup −1}.
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Elements of the cellular metabolic structure
De la Fuente, Ildefonso M.
2015-01-01
A large number of studies have demonstrated the existence of metabolic covalent modifications in different molecular structures, which are able to store biochemical information that is not encoded by DNA. Some of these covalent mark patterns can be transmitted across generations (epigenetic changes). Recently, the emergence of Hopfield-like attractor dynamics has been observed in self-organized enzymatic networks, which have the capacity to store functional catalytic patterns that can be correctly recovered by specific input stimuli. Hopfield-like metabolic dynamics are stable and can be maintained as a long-term biochemical memory. In addition, specific molecular information can be transferred from the functional dynamics of the metabolic networks to the enzymatic activity involved in covalent post-translational modulation, so that determined functional memory can be embedded in multiple stable molecular marks. The metabolic dynamics governed by Hopfield-type attractors (functional processes), as well as the enzymatic covalent modifications of specific molecules (structural dynamic processes) seem to represent the two stages of the dynamical memory of cellular metabolism (metabolic memory). Epigenetic processes appear to be the structural manifestation of this cellular metabolic memory. Here, a new framework for molecular information storage in the cell is presented, which is characterized by two functionally and molecularly interrelated systems: a dynamic, flexible and adaptive system (metabolic memory) and an essentially conservative system (genetic memory). The molecular information of both systems seems to coordinate the physiological development of the whole cell. PMID:25988183
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Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent.
Doshi, Urmi; Hamelberg, Donald
2014-04-03
Molecular dynamics simulations can provide valuable atomistic insights into biomolecular function. However, the accuracy of molecular simulations on general-purpose computers depends on the time scale of the events of interest. Advanced simulation methods, such as accelerated molecular dynamics, have shown tremendous promise in sampling the conformational dynamics of biomolecules, where standard molecular dynamics simulations are nonergodic. Here we present a sampling method based on accelerated molecular dynamics in which rotatable dihedral angles and nonbonded interactions are boosted separately. This method (RaMD-db) is a different implementation of the dual-boost accelerated molecular dynamics, introduced earlier. The advantage is that this method speeds up sampling of the conformational space of biomolecules in explicit solvent, as the degrees of freedom most relevant for conformational transitions are accelerated. We tested RaMD-db on one of the most difficult sampling problems - protein folding. Starting from fully extended polypeptide chains, two fast folding α-helical proteins (Trpcage and the double mutant of C-terminal fragment of Villin headpiece) and a designed β-hairpin (Chignolin) were completely folded to their native structures in very short simulation time. Multiple folding/unfolding transitions could be observed in a single trajectory. Our results show that RaMD-db is a promisingly fast and efficient sampling method for conformational transitions in explicit solvent. RaMD-db thus opens new avenues for understanding biomolecular self-assembly and functional dynamics occurring on long time and length scales.
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A network of molecular switches controls the activation of the two-component response regulator NtrC
NASA Astrophysics Data System (ADS)
Vanatta, Dan K.; Shukla, Diwakar; Lawrenz, Morgan; Pande, Vijay S.
2015-06-01
Recent successes in simulating protein structure and folding dynamics have demonstrated the power of molecular dynamics to predict the long timescale behaviour of proteins. Here, we extend and improve these methods to predict molecular switches that characterize conformational change pathways between the active and inactive state of nitrogen regulatory protein C (NtrC). By employing unbiased Markov state model-based molecular dynamics simulations, we construct a dynamic picture of the activation pathways of this key bacterial signalling protein that is consistent with experimental observations and predicts new mutants that could be used for validation of the mechanism. Moreover, these results suggest a novel mechanistic paradigm for conformational switching.
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Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.
Calhoun, Jennifer R; Liu, Weixia; Spiegel, Katrin; Dal Peraro, Matteo; Klein, Michael L; Valentine, Kathleen G; Wand, A Joshua; DeGrado, William F
2008-02-01
We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distortions in the metal-ligand geometries at the active site. Unrestrained molecular dynamics using a nonbonded force field for the metal shell, followed by quantum mechanical/molecular mechanical dynamics of DFsc, were used to relax local frustrations at the dimetal site that were apparent in the initial NMR structure and provide a more realistic description of the structure. The MD model is consistent with NMR restraints, and in good agreement with the structural and functional properties expected for DF proteins. This work demonstrates that NMR structures of metalloproteins can be further refined using classical and first-principles molecular dynamics methods in the presence of explicit solvent to provide otherwise unavailable insight into the geometry of the metal center.
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Knapp, B; Frantal, S; Cibena, M; Schreiner, W; Bauer, P
2011-08-01
Molecular dynamics is a commonly used technique in computational biology. One key issue of each molecular dynamics simulation is: When does this simulation reach equilibrium state? A widely used way to determine this is the visual and intuitive inspection of root mean square deviation (RMSD) plots of the simulation. Although this technique has been criticized several times, it is still often used. Therefore, we present a study proving that this method is not reliable at all. We conducted a survey with participants from the field in which we illustrated different RMSD plots to scientists in the field of molecular dynamics. These plots were randomized and repeated, using a statistical model and different variants of the plots. We show that there is no mutual consent about the point of equilibrium. The decisions are severely biased by different parameters. Therefore, we conclude that scientists should not discuss the equilibration of a molecular dynamics simulation on the basis of a RMSD plot.
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Development of a Computational Assay for the Estrogen Receptor
2006-07-01
University Ashley Deline, Senior Thesis in chemistry, " Molecular Dynamic Simulations of a Glycoform and its Constituent Parts Related to Rheumatoid Arthritis...involves running a long molecular dynamics (MD) simulation of the uncoupled receptor in order to sample the protein’s unique conformations. The second...Receptor binding domain. * Performed several long molecular dynamics simulations (800 ps - 3 ns) on the ligand-ER system using ligands with known
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In Silico Design of Smart Binders to Anthrax PA
2012-09-01
nanosecond(ns) molecular dynamics simulation in the NPT ensemble (constant particle number, pressure, and temperature) at 300K, with the CHARMM force...protective antigen (PA). Before the docking runs, the DS23 peptide was simulated using molecular dynamics to generate an ensemble of structures...structure), we do not see a large amount of structural change when using molecular dynamics after Rosetta docking. We note that this RMSD does not take
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In Silico Analyses of Substrate Interactions with Human Serum Paraoxonase 1
2008-01-01
substrate interactions of HuPON1 remains elusive. In this study, we apply homology modeling, docking, and molecular dynamic (MD) simulations to probe the...mod- eling; docking; molecular dynamics simulations ; binding free energy decomposition. 486 PROTEINS Published 2008 WILEY-LISS, INC. yThis article is a...apply homology modeling, docking, and molecular dynamic (MD) simulations to probe the binding interactions of HuPON1 with representative substrates. The
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Predictions of Crystal Structures from First Principles
2007-06-01
RDX crystal in hoped that the problem could be resolved by the molecular dynamics simulations . The fully ab initio development of density functional... Molecular Dynamics Simulations of RDX i.e., without any use of experimental results (except that Crystal the geometry of monomers was derived from X-ray...applied in molecular dynamics simulations of the RDX system, due to its size, is intractable by any high-level ab crystal. We performed isothermal
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2007-11-05
limits of what is considered practical when applying all-atom molecular - dynamics simulation methods. Lattice models provide computationally robust...of expectation values from the density of states. All-atom molecular - dynamics simulations provide the most rigorous sampling method to generate con... molecular - dynamics simulations of protein folding,6–9 reported studies of computing a heat capacity or other calorimetric observables have been limited to
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Molecular dynamics simulations: advances and applications
Hospital, Adam; Goñi, Josep Ramon; Orozco, Modesto; Gelpí, Josep L
2015-01-01
Molecular dynamics simulations have evolved into a mature technique that can be used effectively to understand macromolecular structure-to-function relationships. Present simulation times are close to biologically relevant ones. Information gathered about the dynamic properties of macromolecules is rich enough to shift the usual paradigm of structural bioinformatics from studying single structures to analyze conformational ensembles. Here, we describe the foundations of molecular dynamics and the improvements made in the direction of getting such ensemble. Specific application of the technique to three main issues (allosteric regulation, docking, and structure refinement) is discussed. PMID:26604800
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Molecular dynamics simulation of β₂-microglobulin in denaturing and stabilizing conditions.
Fogolari, Federico; Corazza, Alessandra; Varini, Nicola; Rotter, Matteo; Gumral, Devrim; Codutti, Luca; Rennella, Enrico; Viglino, Paolo; Bellotti, Vittorio; Esposito, Gennaro
2011-03-01
β₂-Microglobulin has been a model system for the study of fibril formation for 20 years. The experimental study of β₂-microglobulin structure, dynamics, and thermodynamics in solution, at atomic detail, along the pathway leading to fibril formation is difficult because the onset of disorder and aggregation prevents signal resolution in Nuclear Magnetic Resonance experiments. Moreover, it is difficult to characterize conformers in exchange equilibrium. To gain insight (at atomic level) on processes for which experimental information is available at molecular or supramolecular level, molecular dynamics simulations have been widely used in the last decade. Here, we use molecular dynamics to address three key aspects of β₂-microglobulin, which are known to be relevant to amyloid formation: (1) 60 ns molecular dynamics simulations of β₂-microglobulin in trifluoroethanol and in conditions mimicking low pH are used to study the behavior of the protein in environmental conditions that are able to trigger amyloid formation; (2) adaptive biasing force molecular dynamics simulation is used to force cis-trans isomerization at Proline 32 and to calculate the relative free energy in the folded and unfolded state. The native-like trans-conformer (known as intermediate 2 and determining the slow phase of refolding), is simulated for 10 ns, detailing the possible link between cis-trans isomerization and conformational disorder; (3) molecular dynamics simulation of highly concentrated doxycycline (a molecule able to suppress fibril formation) in the presence of β₂-microglobulin provides details of the binding modes of the drug and a rationale for its effect. Copyright © 2010 Wiley-Liss, Inc.
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NASA Astrophysics Data System (ADS)
Wang, Han; Zhang, Linfeng; Han, Jiequn; E, Weinan
2018-07-01
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in Python/C++ that has been designed to minimize the effort required to build deep learning based representation of potential energy and force field and to perform molecular dynamics. Potential applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems. DeePMD-kit is interfaced with TensorFlow, one of the most popular deep learning frameworks, making the training process highly automatic and efficient. On the other end, DeePMD-kit is interfaced with high-performance classical molecular dynamics and quantum (path-integral) molecular dynamics packages, i.e., LAMMPS and the i-PI, respectively. Thus, upon training, the potential energy and force field models can be used to perform efficient molecular simulations for different purposes. As an example of the many potential applications of the package, we use DeePMD-kit to learn the interatomic potential energy and forces of a water model using data obtained from density functional theory. We demonstrate that the resulted molecular dynamics model reproduces accurately the structural information contained in the original model.
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Theory of attosecond delays in molecular photoionization.
Baykusheva, Denitsa; Wörner, Hans Jakob
2017-03-28
We present a theoretical formalism for the calculation of attosecond delays in molecular photoionization. It is shown how delays relevant to one-photon-ionization, also known as Eisenbud-Wigner-Smith delays, can be obtained from the complex dipole matrix elements provided by molecular quantum scattering theory. These results are used to derive formulae for the delays measured by two-photon attosecond interferometry based on an attosecond pulse train and a dressing femtosecond infrared pulse. These effective delays are first expressed in the molecular frame where maximal information about the molecular photoionization dynamics is available. The effects of averaging over the emission direction of the electron and the molecular orientation are introduced analytically. We illustrate this general formalism for the case of two polyatomic molecules. N 2 O serves as an example of a polar linear molecule characterized by complex photoionization dynamics resulting from the presence of molecular shape resonances. H 2 O illustrates the case of a non-linear molecule with comparably simple photoionization dynamics resulting from a flat continuum. Our theory establishes the foundation for interpreting measurements of the photoionization dynamics of all molecules by attosecond metrology.
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Molecular Dynamics Simulations of Simple Liquids
ERIC Educational Resources Information Center
Speer, Owner F.; Wengerter, Brian C.; Taylor, Ramona S.
2004-01-01
An experiment, in which students were given the opportunity to perform molecular dynamics simulations on a series of molecular liquids using the Amber suite of programs, is presented. They were introduced to both physical theories underlying classical mechanics simulations and to the atom-atom pair distribution function.
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27ps DFT Molecular Dynamics Simulation of a-maltose: A Reduced Basis Set Study.
USDA-ARS?s Scientific Manuscript database
DFT molecular dynamics simulations are time intensive when carried out on carbohydrates such as alpha-maltose, requiring up to three or more weeks on a fast 16-processor computer to obtain just 5ps of constant energy dynamics. In a recent publication [1] forces for dynamics were generated from B3LY...
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Diffusive molecular dynamics simulations of lithiation of silicon nanopillars
NASA Astrophysics Data System (ADS)
Mendez, J. P.; Ponga, M.; Ortiz, M.
2018-06-01
We report diffusive molecular dynamics simulations concerned with the lithiation of Si nano-pillars, i.e., nano-sized Si rods held at both ends by rigid supports. The duration of the lithiation process is of the order of milliseconds, well outside the range of molecular dynamics but readily accessible to diffusive molecular dynamics. The simulations predict an alloy Li15Si4 at the fully lithiated phase, exceedingly large and transient volume increments up to 300% due to the weakening of Sisbnd Si iterations, a crystalline-to-amorphous-to-lithiation phase transition governed by interface kinetics, high misfit strains and residual stresses resulting in surface cracks and severe structural degradation in the form of extensive porosity, among other effects.
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Statistical errors in molecular dynamics averages
DOE Office of Scientific and Technical Information (OSTI.GOV)
Schiferl, S.K.; Wallace, D.C.
1985-11-15
A molecular dynamics calculation produces a time-dependent fluctuating signal whose average is a thermodynamic quantity of interest. The average of the kinetic energy, for example, is proportional to the temperature. A procedure is described for determining when the molecular dynamics system is in equilibrium with respect to a given variable, according to the condition that the mean and the bandwidth of the signal should be sensibly constant in time. Confidence limits for the mean are obtained from an analysis of a finite length of the equilibrium signal. The role of serial correlation in this analysis is discussed. The occurence ofmore » unstable behavior in molecular dynamics data is noted, and a statistical test for a level shift is described.« less
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Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics.
Jiang, Ping; Yaşar, Fatih; Hansmann, Ulrich H E
2013-08-13
We compare the efficiency of multicanonical and replica exchange molecular dynamics for the sampling of folding/unfolding events in simulations of proteins with end-to-end β -sheet. In Go-model simulations of the 75-residue MNK6, we observe improvement factors of 30 in the number of folding/unfolding events of multicanonical molecular dynamics over replica exchange molecular dynamics. As an application, we use this enhanced sampling to study the folding landscape of the 36-residue DS119 with an all-atom physical force field and implicit solvent. Here, we find that the rate-limiting step is the formation of the central helix that then provides a scaffold for the parallel β -sheet formed by the two chain ends.
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Gromita: a fully integrated graphical user interface to gromacs 4.
Sellis, Diamantis; Vlachakis, Dimitrios; Vlassi, Metaxia
2009-09-07
Gromita is a fully integrated and efficient graphical user interface (GUI) to the recently updated molecular dynamics suite Gromacs, version 4. Gromita is a cross-platform, perl/tcl-tk based, interactive front end designed to break the command line barrier and introduce a new user-friendly environment to run molecular dynamics simulations through Gromacs. Our GUI features a novel workflow interface that guides the user through each logical step of the molecular dynamics setup process, making it accessible to both advanced and novice users. This tool provides a seamless interface to the Gromacs package, while providing enhanced functionality by speeding up and simplifying the task of setting up molecular dynamics simulations of biological systems. Gromita can be freely downloaded from http://bio.demokritos.gr/gromita/.
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NASA Astrophysics Data System (ADS)
Qu, Wenjing; Li, Hailong; Huang, Hao; Zheng, Chunmiao; Wang, Chaoyue; Wang, Xuejing; Zhang, Yan
2017-12-01
In Jiaozhou Bay, there are four wetland types, including sandy beaches, mud flats, tidal marshes, and estuarine intertidal zones. Four typical transects representing each of the wetland types were selected to investigate the flow dynamics, seawater-groundwater exchange and nutrients carried by submarine groundwater discharge (SGD). Based on field measurements of groundwater heads and salinity along each transect, the SGD averaged over the observation period was estimated using generalized Darcy's law. The SGD along the four transects ranges from 3.6 × 10-3 to 7.6 cm/d with the maximum occurring at the sandy beach. The SGD rate has a good correlation with the hydraulic conductivities of the wetland sediments. There is a positive correlation between the ratio of NO3-N/DIN and SGD rates. The SGD-associated nutrient output rate ranges from 3.3 × 10-2 to 9.5 mmol/m2/d for DIN (dissolved inorganic nitrogen), and from 6.2 × 10-5 to 1.8 × 10-2 mmol/m2/d for DIP (dissolved inorganic phosphorus). Compared to the nutrients delivered by the river, nutrients carried by SGD provide a more important source for the phosphate-limited environment to plankton in Jiaozhou Bay.
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Sumner, Isaiah; Iyengar, Srinivasan S
2007-10-18
We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.
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Modeling the Hydrogen Bond within Molecular Dynamics
ERIC Educational Resources Information Center
Lykos, Peter
2004-01-01
The structure of a hydrogen bond is elucidated within the framework of molecular dynamics based on the model of Rahman and Stillinger (R-S) liquid water treatment. Thus, undergraduates are exposed to the powerful but simple use of classical mechanics to solid objects from a molecular viewpoint.
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Two Argonne scientists named 2012 AAAS fellows | Argonne National
"contributions to understanding structural dynamics of molecular excited states with special . "I'm really interested in how molecules respond to light and how light could influence molecular is being honored for her "contributions to understanding structural dynamics of molecular
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The Computer Simulation of Liquids by Molecular Dynamics.
ERIC Educational Resources Information Center
Smith, W.
1987-01-01
Proposes a mathematical computer model for the behavior of liquids using the classical dynamic principles of Sir Isaac Newton and the molecular dynamics method invented by other scientists. Concludes that other applications will be successful using supercomputers to go beyond simple Newtonian physics. (CW)
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Enhanced sampling techniques in molecular dynamics simulations of biological systems.
Bernardi, Rafael C; Melo, Marcelo C R; Schulten, Klaus
2015-05-01
Molecular dynamics has emerged as an important research methodology covering systems to the level of millions of atoms. However, insufficient sampling often limits its application. The limitation is due to rough energy landscapes, with many local minima separated by high-energy barriers, which govern the biomolecular motion. In the past few decades methods have been developed that address the sampling problem, such as replica-exchange molecular dynamics, metadynamics and simulated annealing. Here we present an overview over theses sampling methods in an attempt to shed light on which should be selected depending on the type of system property studied. Enhanced sampling methods have been employed for a broad range of biological systems and the choice of a suitable method is connected to biological and physical characteristics of the system, in particular system size. While metadynamics and replica-exchange molecular dynamics are the most adopted sampling methods to study biomolecular dynamics, simulated annealing is well suited to characterize very flexible systems. The use of annealing methods for a long time was restricted to simulation of small proteins; however, a variant of the method, generalized simulated annealing, can be employed at a relatively low computational cost to large macromolecular complexes. Molecular dynamics trajectories frequently do not reach all relevant conformational substates, for example those connected with biological function, a problem that can be addressed by employing enhanced sampling algorithms. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014 Elsevier B.V. All rights reserved.
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Grindon, Christina; Harris, Sarah; Evans, Tom; Novik, Keir; Coveney, Peter; Laughton, Charles
2004-07-15
Molecular modelling played a central role in the discovery of the structure of DNA by Watson and Crick. Today, such modelling is done on computers: the more powerful these computers are, the more detailed and extensive can be the study of the dynamics of such biological macromolecules. To fully harness the power of modern massively parallel computers, however, we need to develop and deploy algorithms which can exploit the structure of such hardware. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a scalable molecular dynamics code including long-range Coulomb interactions, which has been specifically designed to function efficiently on parallel platforms. Here we describe the implementation of the AMBER98 force field in LAMMPS and its validation for molecular dynamics investigations of DNA structure and flexibility against the benchmark of results obtained with the long-established code AMBER6 (Assisted Model Building with Energy Refinement, version 6). Extended molecular dynamics simulations on the hydrated DNA dodecamer d(CTTTTGCAAAAG)(2), which has previously been the subject of extensive dynamical analysis using AMBER6, show that it is possible to obtain excellent agreement in terms of static, dynamic and thermodynamic parameters between AMBER6 and LAMMPS. In comparison with AMBER6, LAMMPS shows greatly improved scalability in massively parallel environments, opening up the possibility of efficient simulations of order-of-magnitude larger systems and/or for order-of-magnitude greater simulation times.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu; Yang, Mo
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heatmore » transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.« less
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Xu, Rosalind J; Blasiak, Bartosz; Cho, Minhaeng; Layfield, Joshua P; Londergan, Casey H
2018-05-17
A quantitative connection between molecular dynamics simulations and vibrational spectroscopy of probe-labeled systems would enable direct translation of experimental data into structural and dynamical information. To constitute this connection, all-atom molecular dynamics (MD) simulations were performed for two SCN probe sites (solvent-exposed and buried) in a calmodulin-target peptide complex. Two frequency calculation approaches with substantial nonelectrostatic components, a quantum mechanics/molecular mechanics (QM/MM)-based technique and a solvatochromic fragment potential (SolEFP) approach, were used to simulate the infrared probe line shapes. While QM/MM results disagreed with experiment, SolEFP results matched experimental frequencies and line shapes and revealed the physical and dynamic bases for the observed spectroscopic behavior. The main determinant of the CN probe frequency is the exchange repulsion between the probe and its local structural neighbors, and there is a clear dynamic explanation for the relatively broad probe line shape observed at the "buried" probe site. This methodology should be widely applicable to vibrational probes in many environments.
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Capillary waves' dynamics at the nanoscale
NASA Astrophysics Data System (ADS)
Delgado-Buscalioni, Rafael; Chacón, Enrique; Tarazona, Pedro
2008-12-01
We study the dynamics of thermally excited capillary waves (CW) at molecular scales, using molecular dynamics simulations of simple liquid slabs. The analysis is based on the Fourier modes of the liquid surface, constructed via the intrinsic sampling method (Chacón and Tarazona 2003 Phys. Rev. Lett. 91 166103). We obtain the time autocorrelation of the Fourier modes to get the frequency and damping rate Γd(q) of each mode, with wavenumber q. Continuum hydrodynamics predicts \\Gamma (q) \\propto q\\gamma (q) and thus provides a dynamic measure of the q-dependent surface tension, γd(q). The dynamical estimation is much more robust than the structural prediction based on the amplitude of the Fourier mode, γs(q). Using the optimal estimation of the intrinsic surface, we obtain quantitative agreement between the structural and dynamic pictures. Quite surprisingly, the hydrodynamic prediction for CW remains valid up to wavelengths of about four molecular diameters. Surface tension hydrodynamics break down at shorter scales, whereby a transition to a molecular diffusion regime is observed.
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NASA Astrophysics Data System (ADS)
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-12-01
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
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Multiple time step integrators in ab initio molecular dynamics.
Luehr, Nathan; Markland, Thomas E; Martínez, Todd J
2014-02-28
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.
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Enhanced submarine ground water discharge form mixing of pore water and estuarine water
Martin, Jonathan B.; Cable, Jaye E.; Swarzenski, Peter W.; Lindenberg, Mary K.
2004-01-01
Submarine ground water discharge is suggested to be an important pathway for contaminants from continents to coastal zones, but its significance depends on the volume of water and concentrations of contaminants that originate in continental aquifers. Ground water discharge to the Banana River Lagoon, Florida, was estimated by analyzing the temporal and spatial variations of Cl− concentration profiles in the upper 230 cm of pore waters and was measured directly by seepage meters. Total submarine ground water discharge consists of slow discharge at depths > ∼70 cm below seafloor (cmbsf) of largely marine water combined with rapid discharge of mixed pore water and estuarine water above ∼70 cmbsf. Cl− profiles indicate average linear velocities of ∼0.014 cm/d at depths > ∼70 cmbsf. In contrast, seepage meters indicate water discharges across the sediment-water interface at rates between 3.6 and 6.9 cm/d. The discrepancy appears to be caused by mixing in the shallow sediment, which may result from a combination of bioirrigation, wave and tidal pumping, and convection. Wave and tidal pumping and convection would be minor because the tidal range is small, the short fetch of the lagoon limits wave heights, and large density contacts are lacking between lagoon and pore water. Mixing occurs to ∼70 cmbsf, which represents depths greater than previously reported. Mixing of oxygenated water to these depths could be important for remineralization of organic matter.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Hayes, Christian R.; Friel, Eileen D.; Slack, Taleah J.
We present new photometric and spectroscopic data of the old open cluster Czernik 30. Wide field BVI photometry allows us to correct for the high field contamination by statistical subtraction to produce a color–magnitude diagram (CMD) that clearly reveals the cluster sequence. From spectra of stars in the cluster field obtained with the Hydra spectrograph on the Wisconsin-Indiana-Yale-NOAO 3.5 m telescope we determine a mean cluster velocity of +79.9 ± 1.5 km s{sup −1} and provide membership information that helps further define the cluster giant branch and red clump. Stellar abundances for the brighter giants in the cluster indicate a mean metallicity ofmore » [Fe/H] = −0.2 ± 0.15. Fitting theoretical isochrones to the CMD we determine the following properties of Czernik 30: age = 2.8 ± 0.3 Gyr, (m − M){sub v} = 14.8 ± 0.1, E(B − V) = 0.24 ± 0.06, and E(V − I) = 0.36 ± 0.04. Czernik 30 is an old, sub-solar metallicity cluster located at a Galactocentric radius of R{sub gc} ∼ 13.3 kpc. Given its age and position just beyond the transition to a flat abundance gradient seen in the open cluster population, Czernik 30 provides an interesting target for future observations.« less
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Common mental disorders in mothers vs. infant and obstetric outcomes: a review.
Borba, Paula; Zambaldi, Carla Fonseca; Cantilino, Amaury; Sougey, Everton Botelho
2012-01-01
Pregnancy has been shown to increase women's vulnerability to mental disorders. Common mental disorders (CMDs) have been studied both in the general population and in pregnant vs. non-pregnant women. During pregnancy, CMDs have been considered a potential predictor of obstetric and infant outcomes. A search was conducted on the PubMed/MEDLINE, LILACS, and SciELO databases to find relevant articles written in English, Spanish, and Portuguese. No limit was established for year of publication, but only studies involving human beings were included. A total of 25 articles were selected. There was a consensus among studies that the mean prevalence of CMD during pregnancy is 20%. There was also agreement that the occurrence of CMDs during pregnancy is a predictor of postpartum depression and anxiety disorders and that the disorder remains underdiagnosed and undertreated. As for the positive association between CMDs and obstetric and infant complications, results are still conflicting. In lower-income countries, frequently there is an association between CMD and perinatal changes. It is argued that some confounding factors, such as sociodemographic and cultural differences, health and maternal conditions, and type of instruments used, probably contribute to this lack of consensus. We believe that the conflicting results found in the literature are caused by differences in methodology and sociodemographic factors that influence the development of CMDs. Despite these differences, our findings underscore the need for depression and anxiety disorders during pregnancy to be studied and better identified by all professionals who provide antenatal care.
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Schleier, Jerome J.; Peterson, Robert K.D.; Irvine, Kathryn M.; Marshall, Lucy M.; Weaver, David K.; Preftakes, Collin J.
2012-01-01
One of the more effective ways of managing high densities of adult mosquitoes that vector human and animal pathogens is ultra-low-volume (ULV) aerosol applications of insecticides. The U.S. Environmental Protection Agency uses models that are not validated for ULV insecticide applications and exposure assumptions to perform their human and ecological risk assessments. Currently, there is no validated model that can accurately predict deposition of insecticides applied using ULV technology for adult mosquito management. In addition, little is known about the deposition and drift of small droplets like those used under conditions encountered during ULV applications. The objective of this study was to perform field studies to measure environmental concentrations of insecticides and to develop a validated model to predict the deposition of ULV insecticides. The final regression model was selected by minimizing the Bayesian Information Criterion and its prediction performance was evaluated using k-fold cross validation. Density of the formulation and the density and CMD interaction coefficients were the largest in the model. The results showed that as density of the formulation decreases, deposition increases. The interaction of density and CMD showed that higher density formulations and larger droplets resulted in greater deposition. These results are supported by the aerosol physics literature. A k-fold cross validation demonstrated that the mean square error of the selected regression model is not biased, and the mean square error and mean square prediction error indicated good predictive ability.
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Dynamics of Nanoscale Grain-Boundary Decohesion in Aluminum by Molecular-Dynamics Simulation
NASA Technical Reports Server (NTRS)
Yamakov, V.; Saether, E.; Phillips, D. R.; Glaessegen, E. H.
2007-01-01
The dynamics and energetics of intergranular crack growth along a flat grain boundary in aluminum is studied by a molecular-dynamics simulation model for crack propagation under steady-state conditions. Using the ability of the molecular-dynamics simulation to identify atoms involved in different atomistic mechanisms, it was possible to identify the energy contribution of different processes taking place during crack growth. The energy contributions were divided as: elastic energy, defined as the potential energy of the atoms in fcc crystallographic state; and plastically stored energy, the energy of stacking faults and twin boundaries; grain-boundary and surface energy. In addition, monitoring the amount of heat exchange with the molecular-dynamics thermostat gives the energy dissipated as heat in the system. The energetic analysis indicates that the majority of energy in a fast growing crack is dissipated as heat. This dissipation increases linearly at low speed, and faster than linear at speeds approaching 1/3 the Rayleigh wave speed when the crack tip becomes dynamically unstable producing periodic dislocation bursts until the crack is blunted.
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Time-resolved molecular imaging
NASA Astrophysics Data System (ADS)
Xu, Junliang; Blaga, Cosmin I.; Agostini, Pierre; DiMauro, Louis F.
2016-06-01
Time-resolved molecular imaging is a frontier of ultrafast optical science and physical chemistry. In this article, we review present and future key spectroscopic and microscopic techniques for ultrafast imaging of molecular dynamics and show their differences and connections. The advent of femtosecond lasers and free electron x-ray lasers bring us closer to this goal, which eventually will extend our knowledge about molecular dynamics to the attosecond time domain.
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Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes.
Kang, Myungshim; Chakraborty, Kaushik; Loverde, Sharon M
2018-06-25
We report here on long-time all-atomistic molecular dynamics simulations of functional supramolecular nanotubes composed by the self-assembly of peptide-drug amphiphiles (DAs). These DAs have been shown to possess an inherently high drug loading of the hydrophobic anticancer drug camptothecin. We probe the self-assembly mechanism from random with ∼0.4 μs molecular dynamics simulations. Furthermore, we also computationally characterize the interfacial structure, directionality of π-π stacking, and water dynamics within several peptide-drug nanotubes with diameters consistent with the reported experimental nanotube diameter. Insight gained should inform the future design of these novel anticancer drug delivery systems.
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Elucidation of molecular dynamics of invasive species of rice
USDA-ARS?s Scientific Manuscript database
Cultivated rice fields are aggressively invaded by weedy rice in the U.S. and worldwide. Weedy rice results in loss of yield and seed contamination. The molecular dynamics of the evolutionary adaptive traits of weedy rice are not fully understood. To understand the molecular basis and identify the i...
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Multiscale Modeling of Multiphase Fluid Flow
2016-08-01
the disparate time and length scales involved in modeling fluid flow and heat transfer. Molecular dynamics simulations were carried out to provide a...fluid dynamics methods were used to investigate the heat transfer process in open-cell micro-foam with phase change material; enhancement of natural...Computational fluid dynamics, Heat transfer, Phase change material in Micro-foam, Molecular Dynamics, Multiphase flow, Multiscale modeling, Natural
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Lehtinen, Arttu; Granberg, Fredric; Laurson, Lasse; Nordlund, Kai; Alava, Mikko J
2016-01-01
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various pointlike defects such as precipitates or solute atoms. These defects act as obstacles for dislocation motion and hence affect the mechanical properties of the material. Here we combine molecular dynamics studies with three-dimensional discrete dislocation dynamics simulations in order to model the interaction between different kinds of precipitates and a 1/2〈111〉{110} edge dislocation in BCC iron. We have implemented immobile spherical precipitates into the ParaDis discrete dislocation dynamics code, with the dislocations interacting with the precipitates via a Gaussian potential, generating a normal force acting on the dislocation segments. The parameters used in the discrete dislocation dynamics simulations for the precipitate potential, the dislocation mobility, shear modulus, and dislocation core energy are obtained from molecular dynamics simulations. We compare the critical stresses needed to unpin the dislocation from the precipitate in molecular dynamics and discrete dislocation dynamics simulations in order to fit the two methods together and discuss the variety of the relevant pinning and depinning mechanisms.
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Girsanov reweighting for path ensembles and Markov state models
NASA Astrophysics Data System (ADS)
Donati, L.; Hartmann, C.; Keller, B. G.
2017-06-01
The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules. We present a method to obtain path ensemble averages of a perturbed dynamics from a set of paths generated by a reference dynamics. It is based on the concept of path probability measure and the Girsanov theorem, a result from stochastic analysis to estimate a change of measure of a path ensemble. Since Markov state models (MSMs) of the molecular dynamics can be formulated as a combined phase-space and path ensemble average, the method can be extended to reweight MSMs by combining it with a reweighting of the Boltzmann distribution. We demonstrate how to efficiently implement the Girsanov reweighting in a molecular dynamics simulation program by calculating parts of the reweighting factor "on the fly" during the simulation, and we benchmark the method on test systems ranging from a two-dimensional diffusion process and an artificial many-body system to alanine dipeptide and valine dipeptide in implicit and explicit water. The method can be used to study the sensitivity of molecular dynamics on external perturbations as well as to reweight trajectories generated by enhanced sampling schemes to the original dynamics.
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Molecular dynamics in principal component space.
Michielssens, Servaas; van Erp, Titus S; Kutzner, Carsten; Ceulemans, Arnout; de Groot, Bert L
2012-07-26
A molecular dynamics algorithm in principal component space is presented. It is demonstrated that sampling can be improved without changing the ensemble by assigning masses to the principal components proportional to the inverse square root of the eigenvalues. The setup of the simulation requires no prior knowledge of the system; a short initial MD simulation to extract the eigenvectors and eigenvalues suffices. Independent measures indicated a 6-7 times faster sampling compared to a regular molecular dynamics simulation.
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Coarse-Grained Molecular Dynamics Simulation of Ionic Polymer Networks
2008-07-01
AFRL-RX-WP-TP-2009-4198 COARSE-GRAINED MOLECULAR DYNAMICS SIMULATION OF IONIC POLYMER NETWORKS (Postprint) T.E. Dirama, V. Varshney, K.L...GRAINED MOLECULAR DYNAMICS SIMULATION OF IONIC POLYMER NETWORKS (Postprint) 5a. CONTRACT NUMBER FA8650-05-D-5807-0052 5b. GRANT NUMBER 5c...We studied two types of networks which differ only by one containing ionic pairs that amount to 7% of the total number of bonds present. The stress
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Molecular Dynamics and Morphology of High Performance Elastomers and Fibers by Solid State NMR
2016-06-30
Distribution Unlimited UU UU UU UU 30-06-2016 1-Sep-2015 31-May-2016 Final Report: Molecular Dynamics and Morphology of High - Performance Elastomers and...non peer-reviewed journals: Final Report: Molecular Dynamics and Morphology of High -Performance Elastomers and Fibers by Solid-State NMR Report Title...Kanbargi 0.50 0.50 1 PERCENT_SUPPORTEDNAME FTE Equivalent: Total Number: Sub Contractors (DD882) Names of Faculty Supported Names of Under Graduate
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2013-09-01
hydrogen bonds in Tyrosine-containing peptides. Dalkas et al[7] used docking and molecular dynamics simulations to study a variety of MAPKK-based... simulated using NAMD molecular dynamics and the CHARMM[20] forcefield at 300K and employing the Generalized Born Implicit Solvent (GBIS[21]) with the...which were reported in Section 2. Specifically, after a ~10ns molecular dynamics simulation in TIP3 explicit water, significant motion of domains III
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Pang, Yuan-Ping
2016-09-01
Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B-factors. This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution. Using the third immunoglobulin-binding domain of protein G, bovine pancreatic trypsin inhibitor, ubiquitin, and lysozyme as model systems, the B-factor root mean square deviations (mean ± standard error) of these proteins were 3.1 ± 0.2-9 ± 1 Å 2 for Cα and 7.3 ± 0.9-9.6 ± 0.2 Å 2 for Cγ, when the sampling was done for each of these proteins over 20 distinct, independent, and 50-picosecond high-mass molecular dynamics simulations with AMBER forcefield FF12MC or FF14SB. These results suggest that sampling the atomic positional fluctuations in multiple picosecond high-mass molecular dynamics simulations may be conducive to a priori prediction of crystallographic B-factors of a folded globular protein.
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Chen, Changjun; Huang, Yanzhao; Xiao, Yi
2013-01-01
Low sampling efficiency in conformational space is the well-known problem for conventional molecular dynamics. It greatly increases the difficulty for molecules to find the transition path to native state, and costs amount of CPU time. To accelerate the sampling, in this paper, we re-couple the critical degrees of freedom in the molecule to environment temperature, like dihedrals in generalized coordinates or nonhydrogen atoms in Cartesian coordinate. After applying to ALA dipeptide model, we find that this modified molecular dynamics greatly enhances the sampling behavior in the conformational space and provides more information about the state-to-state transition, while conventional molecular dynamics fails to do so. Moreover, from the results of 16 independent 100 ns simulations by the new method, it shows that trpzip2 has one-half chances to reach the naive state in all the trajectories, which is greatly higher than conventional molecular dynamics. Such an improvement would provide a potential way for searching the conformational space or predicting the most stable states of peptides and proteins.
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NASA Astrophysics Data System (ADS)
Schröder, C.; Rudas, T.; Neumayr, G.; Gansterer, W.; Steinhauser, O.
2007-07-01
The complex ionic network of 1-butyl-3-methyl-imidazolium trifluoroacetate was simulated by means of the molecular dynamics methods over a time period of 100ns. The influence of the anisotropy of the shape and charge distribution of both the cations and the anions on the local (molecular) and global (collective) structure and dynamics is analyzed. The distance-dependent g coefficients of the orientational probability function g(r,Ω) were found to be an excellent way to interpret local structure. Thereby, the combination and interrelation of individual g coefficients elucidate the mutual orientation. Dynamics at the molecular level is characterized by the time correlation function of the center-of-mass corrected molecular dipole moment μcm. Upon uniting the set of molecular dipoles to a single collective rotational dipole moment, MD, dynamics on a global level is studied. Decomposing into subsets of cations and anions respective self terms as well as the prominent cross term can be extracted. This decomposition also enables a detailed peak assignment in dielectric spectra.
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Schröder, C; Rudas, T; Neumayr, G; Gansterer, W; Steinhauser, O
2007-07-28
The complex ionic network of 1-butyl-3-methyl-imidazolium trifluoroacetate was simulated by means of the molecular dynamics methods over a time period of 100 ns. The influence of the anisotropy of the shape and charge distribution of both the cations and the anions on the local (molecular) and global (collective) structure and dynamics is analyzed. The distance-dependent g coefficients of the orientational probability function g(r,Omega) were found to be an excellent way to interpret local structure. Thereby, the combination and interrelation of individual g coefficients elucidate the mutual orientation. Dynamics at the molecular level is characterized by the time correlation function of the center-of-mass corrected molecular dipole moment mucm. Upon uniting the set of molecular dipoles to a single collective rotational dipole moment, MD, dynamics on a global level is studied. Decomposing into subsets of cations and anions respective self terms as well as the prominent cross term can be extracted. This decomposition also enables a detailed peak assignment in dielectric spectra.
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Optimizing legacy molecular dynamics software with directive-based offload
NASA Astrophysics Data System (ADS)
Michael Brown, W.; Carrillo, Jan-Michael Y.; Gavhane, Nitin; Thakkar, Foram M.; Plimpton, Steven J.
2015-10-01
Directive-based programming models are one solution for exploiting many-core coprocessors to increase simulation rates in molecular dynamics. They offer the potential to reduce code complexity with offload models that can selectively target computations to run on the CPU, the coprocessor, or both. In this paper, we describe modifications to the LAMMPS molecular dynamics code to enable concurrent calculations on a CPU and coprocessor. We demonstrate that standard molecular dynamics algorithms can run efficiently on both the CPU and an x86-based coprocessor using the same subroutines. As a consequence, we demonstrate that code optimizations for the coprocessor also result in speedups on the CPU; in extreme cases up to 4.7X. We provide results for LAMMPS benchmarks and for production molecular dynamics simulations using the Stampede hybrid supercomputer with both Intel® Xeon Phi™ coprocessors and NVIDIA GPUs. The optimizations presented have increased simulation rates by over 2X for organic molecules and over 7X for liquid crystals on Stampede. The optimizations are available as part of the "Intel package" supplied with LAMMPS.
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Clustering molecular dynamics trajectories for optimizing docking experiments.
De Paris, Renata; Quevedo, Christian V; Ruiz, Duncan D; Norberto de Souza, Osmar; Barros, Rodrigo C
2015-01-01
Molecular dynamics simulations of protein receptors have become an attractive tool for rational drug discovery. However, the high computational cost of employing molecular dynamics trajectories in virtual screening of large repositories threats the feasibility of this task. Computational intelligence techniques have been applied in this context, with the ultimate goal of reducing the overall computational cost so the task can become feasible. Particularly, clustering algorithms have been widely used as a means to reduce the dimensionality of molecular dynamics trajectories. In this paper, we develop a novel methodology for clustering entire trajectories using structural features from the substrate-binding cavity of the receptor in order to optimize docking experiments on a cloud-based environment. The resulting partition was selected based on three clustering validity criteria, and it was further validated by analyzing the interactions between 20 ligands and a fully flexible receptor (FFR) model containing a 20 ns molecular dynamics simulation trajectory. Our proposed methodology shows that taking into account features of the substrate-binding cavity as input for the k-means algorithm is a promising technique for accurately selecting ensembles of representative structures tailored to a specific ligand.
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Accelerating the use of molecular modeling in the high school classroom with VMD Lite.
Lundquist, Karl; Herndon, Conner; Harty, Tyson H; Gumbart, James C
2016-01-01
It is often difficult for students to develop an intuition about molecular processes, which occur in a realm far different from day-to-day life. For example, thermal fluctuations take on hurricane-like proportions at the molecular scale. Students need a way to visualize realistic depictions of molecular processes to appreciate them. To this end, we have developed a simplified graphical interface to the widely used molecular visualization and analysis tool Visual Molecular Dynamics (VMD) called VMD lite. We demonstrate the use of VMD lite through a module on diffusion and the hydrophobic effect as they relate to membrane formation. Trajectories from molecular dynamics simulations, which students can interact with freely, illustrate the dynamical behavior of lipid molecules and water. VMD lite was tested by ∼70 students with overall positive reception. Remaining deficiencies in conceptual understanding were noted, however, and the module has been revised in response. © 2016 The International Union of Biochemistry and Molecular Biology.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Woźniak-Braszak, A., E-mail: abraszak@amu.edu.pl; Baranowski, M.; Jurga, K.
2014-05-28
A comprehensive study of molecular dynamics and structure in new heterogenous nanocomposites based on poly(butylene terephthalate) and nanoparticles C{sub 60} modified by n-decylamine or tetracyanoethylene oxide has been performed. The domain structure of new nanocomposites has been investigated by Fourier transform infrared spectroscopy, wide-angle X-ray scattering, and differential scanning calorimetry techniques. Solid-state {sup 1}H NMR techniques were used to study molecular dynamics and domain sizes in new nanocomposites. Information about the electronic properties of these nanocomposites was obtained by means of electron paramagnetic resonance method. It was shown that the structure and molecular dynamics of new nanocomposites were strongly dependentmore » on the properties and concentration of fullerene derivates.« less
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Coarse-grained molecular dynamics simulations for giant protein-DNA complexes
NASA Astrophysics Data System (ADS)
Takada, Shoji
Biomolecules are highly hierarchic and intrinsically flexible. Thus, computational modeling calls for multi-scale methodologies. We have been developing a coarse-grained biomolecular model where on-average 10-20 atoms are grouped into one coarse-grained (CG) particle. Interactions among CG particles are tuned based on atomistic interactions and the fluctuation matching algorithm. CG molecular dynamics methods enable us to simulate much longer time scale motions of much larger molecular systems than fully atomistic models. After broad sampling of structures with CG models, we can easily reconstruct atomistic models, from which one can continue conventional molecular dynamics simulations if desired. Here, we describe our CG modeling methodology for protein-DNA complexes, together with various biological applications, such as the DNA duplication initiation complex, model chromatins, and transcription factor dynamics on chromatin-like environment.
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Komeiji, Y; Yokoyama, H; Uebayasi, M; Taiji, M; Fukushige, T; Sugimoto, D; Takata, R; Shimizu, A; Itsukashi, K
1996-01-01
GRAPE (GRavity PipE) processors are special purpose computers for simulation of classical particles. The performance of MD-GRAPE, one of the GRAPEs developed for molecular dynamics, was investigated. The effective speed of MD-GRAPE was equivalent to approximately 6 Gflops. The precision of MD-GRAPE was good judging from the acceptable fluctuation of the total energy. Then a software named PEACH (Program for Energetic Analysis of bioCHemical molecules) was developed for molecular dynamics of biomolecules in combination with MD-GRAPE. Molecular dynamics simulation was performed for several protein-solvent systems with different sizes. Simulation of the largest system investigated (27,000 atoms) took only 5 sec/step. Thus, the PEACH-GRAPE system is expected to be useful in accurate and reliable simulation of large biomolecules.
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Capillary Rise: Validity of the Dynamic Contact Angle Models.
Wu, Pingkeng; Nikolov, Alex D; Wasan, Darsh T
2017-08-15
The classical Lucas-Washburn-Rideal (LWR) equation, using the equilibrium contact angle, predicts a faster capillary rise process than experiments in many cases. The major contributor to the faster prediction is believed to be the velocity dependent dynamic contact angle. In this work, we investigated the dynamic contact angle models for their ability to correct the dynamic contact angle effect in the capillary rise process. We conducted capillary rise experiments of various wetting liquids in borosilicate glass capillaries and compared the model predictions with our experimental data. The results show that the LWR equations modified by the molecular kinetic theory and hydrodynamic model provide good predictions on the capillary rise of all the testing liquids with fitting parameters, while the one modified by Joos' empirical equation works for specific liquids, such as silicone oils. The LWR equation modified by molecular self-layering model predicts well the capillary rise of carbon tetrachloride, octamethylcyclotetrasiloxane, and n-alkanes with the molecular diameter or measured solvation force data. The molecular self-layering model modified LWR equation also has good predictions on the capillary rise of silicone oils covering a wide range of bulk viscosities with the same key parameter W(0), which results from the molecular self-layering. The advantage of the molecular self-layering model over the other models reveals the importance of the layered molecularly thin wetting film ahead of the main meniscus in the energy dissipation associated with dynamic contact angle. The analysis of the capillary rise of silicone oils with a wide range of bulk viscosities provides new insights into the capillary dynamics of polymer melts.
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Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.
Lehn, Jean-Marie
2012-01-01
Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.
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NASA Astrophysics Data System (ADS)
Vogel, Thomas; Perez, Danny; Junghans, Christoph
2014-03-01
We show direct formal relationships between the Wang-Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)] and statistical temperature molecular dynamics [PRL 97, 050601 (2006)], the major Monte Carlo and molecular dynamics work horses for sampling from a generalized, multicanonical ensemble. We aim at helping to consolidate the developments in the different areas by indicating how methodological advancements can be transferred in a straightforward way, avoiding the parallel, largely independent, developments tracks observed in the past.
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1996-12-01
gallium, nitrogen and gallium nitride structures. Thus it can be shown to be transferable and efficient for predictive molecular -dynamic simulations on...potentials and forces for the molecular dynamics simulations are derived by means of a density-functional based nonorthogonal tight-binding (DF-TB) scheme...LDA). Molecular -dynamics simulations for determining the different reconstructions of the SiC surface use the slab method (two-dimensional periodic
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ERIC Educational Resources Information Center
Elmore, Donald E.; Guayasamin, Ryann C.; Kieffer, Madeleine E.
2010-01-01
As computational modeling plays an increasingly central role in biochemical research, it is important to provide students with exposure to common modeling methods in their undergraduate curriculum. This article describes a series of computer labs designed to introduce undergraduate students to energy minimization, molecular dynamics simulations,…
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Avoiding Defect Nucleation during Equilibration in Molecular Dynamics Simulations with ReaxFF
2015-04-01
respectively. All simulations are performed using the LAMMPS computer code.12 2 Fig. 1 a) Initial and b) final configurations of the molecular centers...Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Comput J Phys. 1995;117:1–19. (Software available at http:// lammps .sandia.gov
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Johnston, Jennifer M.
2014-01-01
The majority of biological processes mediated by G Protein-Coupled Receptors (GPCRs) take place on timescales that are not conveniently accessible to standard molecular dynamics (MD) approaches, notwithstanding the current availability of specialized parallel computer architectures, and efficient simulation algorithms. Enhanced MD-based methods have started to assume an important role in the study of the rugged energy landscape of GPCRs by providing mechanistic details of complex receptor processes such as ligand recognition, activation, and oligomerization. We provide here an overview of these methods in their most recent application to the field. PMID:24158803
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Dynamical photo-induced electronic properties of molecular junctions
NASA Astrophysics Data System (ADS)
Beltako, K.; Michelini, F.; Cavassilas, N.; Raymond, L.
2018-03-01
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next-generation technologies. A deeper understanding of carrier dynamics in molecular junctions is expected to benefit many fields of nanoelectronics and power devices. We determine time-resolved charge current flowing at the donor-acceptor interface in molecular junctions connected to metallic electrodes by means of quantum transport simulations. The current is induced by the interaction of the donor with a Gaussian-shape femtosecond laser pulse. Effects of the molecular internal coupling, metal-molecule tunneling, and light-donor coupling on photocurrent are discussed. We then define the time-resolved local density of states which is proposed as an efficient tool to describe the absorbing molecule in contact with metallic electrodes. Non-equilibrium reorganization of hybridized molecular orbitals through the light-donor interaction gives rise to two phenomena: the dynamical Rabi shift and the appearance of Floquet-like states. Such insights into the dynamical photoelectronic structure of molecules are of strong interest for ultrafast spectroscopy and open avenues toward the possibility of analyzing and controlling the internal properties of quantum nanodevices with pump-push photocurrent spectroscopy.
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Molecular dynamics based enhanced sampling of collective variables with very large time steps.
Chen, Pei-Yang; Tuckerman, Mark E
2018-01-14
Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.
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Molecular dynamics based enhanced sampling of collective variables with very large time steps
NASA Astrophysics Data System (ADS)
Chen, Pei-Yang; Tuckerman, Mark E.
2018-01-01
Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.
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2011-05-04
pubs.acs.org/JPCB Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics Si-ping Han,†,‡ Adri C. T. van...ABSTRACT: We studied the thermal decomposition and subsequent reaction of the energetic material nitromethane (CH3NO2) using molec- ular dynamics...with ReaxFF, a first principles-based reactive force field. We characterize the chemistry of liquid and solid nitromethane at high temperatures (2000
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Kayode, Olumide; Wang, Ruiying; Pendlebury, Devon F; Cohen, Itay; Henin, Rachel D; Hockla, Alexandra; Soares, Alexei S; Papo, Niv; Caulfield, Thomas R; Radisky, Evette S
2016-12-16
The molecular basis of enzyme catalytic power and specificity derives from dynamic interactions between enzyme and substrate during catalysis. Although considerable effort has been devoted to understanding how conformational dynamics within enzymes affect catalysis, the role of conformational dynamics within protein substrates has not been addressed. Here, we examine the importance of substrate dynamics in the cleavage of Kunitz-bovine pancreatic trypsin inhibitor protease inhibitors by mesotrypsin, finding that the varied conformational dynamics of structurally similar substrates can profoundly impact the rate of catalysis. A 1.4-Å crystal structure of a mesotrypsin-product complex formed with a rapidly cleaved substrate reveals a dramatic conformational change in the substrate upon proteolysis. By using long all-atom molecular dynamics simulations of acyl-enzyme intermediates with proteolysis rates spanning 3 orders of magnitude, we identify global and local dynamic features of substrates on the nanosecond-microsecond time scale that correlate with enzymatic rates and explain differential susceptibility to proteolysis. By integrating multiple enhanced sampling methods for molecular dynamics, we model a viable conformational pathway between substrate-like and product-like states, linking substrate dynamics on the nanosecond-microsecond time scale with large collective substrate motions on the much slower time scale of catalysis. Our findings implicate substrate flexibility as a critical determinant of catalysis. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.
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NASA Astrophysics Data System (ADS)
Popinako, Anna V.; Antonov, Mikhail Yu.; Bezsudnova, Ekaterina Yu.; Prokopiev, Georgiy A.; Popov, Vladimir O.
2017-11-01
The study of structural adaptations of proteins from polyextremophilic organisms using computational molecular dynamics method is appealing because the obtained knowledge can be applied to construction of synthetic proteins with high activity and stability in polyextreme media which is useful for many industrial applications. To investigate molecular adaptations to high temperature, we have focused on a superthermostable short-chain dehydrogenase TsAdh319 from the Thermococcus sibiricus polyextremophilic archaeon and its closest structural homologues. Molecular dynamics method is widely used for molecular structure refinement, investigation of biological macromolecules motion, and, consequently, for interpreting the results of certain biophysical experiments. We performed molecular dynamics simulations of the proteins at different temperatures. Comparison of root mean square fluctuations (RMSF) of the atoms in thermophilic alcohol dehydrogenases (ADHs) at 300 K and 358 K revealed the existence of stable residues at 358 K. These residues surround the active site and form a "nucleus of rigidity" in thermophilic ADHs. The results of our studies suggest that the existence of the "nucleus of rigidity" is crucial for the stability of TsAdh319. Absence of the "nucleus of rigidity" in non-thermally stable proteins causes fluctuations throughout the protein, especially on the surface, triggering the process of denaturation at high temperatures.
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Control of Mechanotransduction by Molecular Clutch Dynamics.
Elosegui-Artola, Alberto; Trepat, Xavier; Roca-Cusachs, Pere
2018-05-01
The linkage of cells to their microenvironment is mediated by a series of bonds that dynamically engage and disengage, in what has been conceptualized as the molecular clutch model. Whereas this model has long been employed to describe actin cytoskeleton and cell migration dynamics, it has recently been proposed to also explain mechanotransduction (i.e., the process by which cells convert mechanical signals from their environment into biochemical signals). Here we review the current understanding on how cell dynamics and mechanotransduction are driven by molecular clutch dynamics and its master regulator, the force loading rate. Throughout this Review, we place a specific emphasis on the quantitative prediction of cell response enabled by combined experimental and theoretical approaches. Copyright © 2018 Elsevier Ltd. All rights reserved.
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Manufacturing Information System.
1984-12-26
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