Understanding Angiography-Based Aneurysm Flow Fields through Comparison with Computational Fluid Dynamics.

PubMed

Cebral, J R; Mut, F; Chung, B J; Spelle, L; Moret, J; van Nijnatten, F; Ruijters, D

2017-06-01

Hemodynamics is thought to be an important factor for aneurysm progression and rupture. Our aim was to evaluate whether flow fields reconstructed from dynamic angiography data can be used to realistically represent the main flow structures in intracranial aneurysms. DSA-based flow reconstructions, obtained during interventional treatment, were compared qualitatively with flow fields obtained from patient-specific computational fluid dynamics models and quantitatively with projections of the computational fluid dynamics fields (by computing a directional similarity of the vector fields) in 15 cerebral aneurysms. The average similarity between the DSA and the projected computational fluid dynamics flow fields was 78% in the parent artery, while it was only 30% in the aneurysm region. Qualitatively, both the DSA and projected computational fluid dynamics flow fields captured the location of the inflow jet, the main vortex structure, the intrasaccular flow split, and the main rotation direction in approximately 60% of the cases. Several factors affect the reconstruction of 2D flow fields from dynamic angiography sequences. The most important factors are the 3-dimensionality of the intrasaccular flow patterns and inflow jets, the alignment of the main vortex structure with the line of sight, the overlapping of surrounding vessels, and possibly frame rate undersampling. Flow visualization with DSA from >1 projection is required for understanding of the 3D intrasaccular flow patterns. Although these DSA-based flow quantification techniques do not capture swirling or secondary flows in the parent artery, they still provide a good representation of the mean axial flow and the corresponding flow rate. © 2017 by American Journal of Neuroradiology.

Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

NASA Astrophysics Data System (ADS)

del Rio, B. G.; González, L. E.; González, D. J.

2017-01-01

Several static and dynamic properties of bulk liquid Ni at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the static structure factor, which underlines a marked local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, and the calculated dynamic structure factors, S (q ,ω ) , show a good agreement with the inelastic x-ray scattering measurements. The obtained dispersion relation closely follows that obtained from the inelastic x-ray scattering measurements; moreover we analyze the possible reasons behind its discrepancy with respect to the dispersion relation derived from the inelastic neutron scattering data. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. We have found that the transverse current spectral functions exhibit some features which, so far, had previously been shown by high pressure liquid metals only. Furthermore, the calculated S (q ,ω ) show, within some q-range, the appearance of transverse-like excitation modes, similar to those recently found in other liquid metals. Finally, results are also reported for several transport coefficients.

Modeling and tachometer feedback in the control of an experimental single link flexible structure

NASA Technical Reports Server (NTRS)

Garcia, Ephrahim; Inman, Daniel J.

1990-01-01

In this work a formulation for the modeling of a single link flexible structure will be introduced that includes the effects of dynamic interaction between the actuator and structure. These effects are the rotational modal participation factors for the structure's vibratory motion that occurs at the slewing axis. It will be shown, both theoretically and experimentally, that this dynamic interaction can be advantageous for vibration suppression of the flexible modes of the system during slewing positioning maneuvers.

Identifying forest patterns from space to explore dynamics across the circumpolar boreal

NASA Astrophysics Data System (ADS)

Montesano, P. M.; Neigh, C. S. R.; Feng, M.; Channan, S.; Sexton, J. O.; Wagner, W.; Wooten, M.; Poulter, B.; Wang, L.

2017-12-01

A variety of forest patterns are the result of interactions between broad-scale climate and local-scale site factors and history across the northernmost portion of the circumpolar boreal. Patterns of forest extent, height, and cover help describe forest structure transitions that influence future and reflect past dynamics. Coarse spaceborne observations lack structural detail at forest transitions, which inhibits understanding of these dynamics. We highlight: (1) the use of sub-meter spaceborne stereogrammetry for deriving structure estimates in boreal forests; (2) its potential to complement other spaceborne estimates of forest structure at critical scales; and (3) the potential of these sub-meter and other Landsat-derived structure estimates for improving understanding of broad-scale boreal dynamics such as carbon flux and albedo, capturing the spatial variability of the boreal-tundra biome boundary, and assessing its potential for change.

Structural relaxation in a binary metallic melt: Molecular dynamics computer simulation of undercooled Al80Ni20

NASA Astrophysics Data System (ADS)

Das, Subir K.; Horbach, Jürgen; Voigtmann, Thomas

2008-08-01

Molecular dynamics computer simulations are performed to study structure and structural relaxation in the glassforming metallic alloy Al80Ni20 . The interactions between the particles are modeled by an effective potential of the embedded atom type. Our model of Al80Ni20 exhibits chemical short-range order (CSRO) that is reflected in a broad prepeak around a wave number of 1.8Å-1 in the partial static structure factor for the Ni-Ni correlations. The CSRO is due to the preference of Ni atoms to have Al rather than Ni atoms as nearest neighbors. By analyzing incoherent and coherent intermediate scattering functions as well as self-diffusion constants and shear viscosity, we discuss how the chemical ordering is reflected in the dynamics of the deeply undercooled melt. The q dependence of the α relaxation time as well as the Debye-Waller factor for the Al-Al correlations show oscillations at the location of the prepeak in the partial static structure factor for the Ni-Ni correlations. The latter feature of the Debye-Waller factor is well reproduced by a calculation in the framework of the mode coupling theory (MCT) of the glass transition, using the partial static structure factors from the simulation as input. We also check the validity of the Stokes-Einstein-Sutherland formula that relates the self-diffusion coefficients with the shear viscosity. We show that it breaks down already far above the mode coupling critical temperature Tc . The failure of the Stokes-Einstein-Sutherland relation is not related to the specific chemical ordering in Al80Ni20 .

Evolutionary dynamics of general group interactions in structured populations

NASA Astrophysics Data System (ADS)

Li, Aming; Broom, Mark; Du, Jinming; Wang, Long

2016-02-01

The evolution of populations is influenced by many factors, and the simple classical models have been developed in a number of important ways. Both population structure and multiplayer interactions have been shown to significantly affect the evolution of important properties, such as the level of cooperation or of aggressive behavior. Here we combine these two key factors and develop the evolutionary dynamics of general group interactions in structured populations represented by regular graphs. The traditional linear and threshold public goods games are adopted as models to address the dynamics. We show that for linear group interactions, population structure can favor the evolution of cooperation compared to the well-mixed case, and we see that the more neighbors there are, the harder it is for cooperators to persist in structured populations. We further show that threshold group interactions could lead to the emergence of cooperation even in well-mixed populations. Here population structure sometimes inhibits cooperation for the threshold public goods game, where depending on the benefit to cost ratio, the outcomes are bistability or a monomorphic population of defectors or cooperators. Our results suggest, counterintuitively, that structured populations are not always beneficial for the evolution of cooperation for nonlinear group interactions.

Measurements of Acoustic Properties of Porous and Granular Materials and Application to Vibration Control

NASA Technical Reports Server (NTRS)

Park, Junhong; Palumbo, Daniel L.

2004-01-01

For application of porous and granular materials to vibro-acoustic controls, a finite dynamic strength of the solid component (frame) is an important design factor. The primary goal of this study was to investigate structural vibration damping through this frame wave propagation for various poroelastic materials. A measurement method to investigate the vibration characteristics of the frame was proposed. The measured properties were found to follow closely the characteristics of the viscoelastic materials - the dynamic modulus increased with frequency and the degree of the frequency dependence was determined by its loss factor. The dynamic stiffness of hollow cylindrical beams containing porous and granular materials as damping treatment was measured also. The data were used to extract the damping materials characteristics using the Rayleigh-Ritz method. The results suggested that the acoustic structure interaction between the frame and the structure enhances the dissipation of the vibration energy significantly.

Optimal community structure for social contagions

NASA Astrophysics Data System (ADS)

Su, Zhen; Wang, Wei; Li, Lixiang; Stanley, H. Eugene; Braunstein, Lidia A.

2018-05-01

Community structure is an important factor in the behavior of real-world networks because it strongly affects the stability and thus the phase transition order of the spreading dynamics. We here propose a reversible social contagion model of community networks that includes the factor of social reinforcement. In our model an individual adopts a social contagion when the number of received units of information exceeds its adoption threshold. We use mean-field approximation to describe our proposed model, and the results agree with numerical simulations. The numerical simulations and theoretical analyses both indicate that there is a first-order phase transition in the spreading dynamics, and that a hysteresis loop emerges in the system when there is a variety of initially adopted seeds. We find an optimal community structure that maximizes spreading dynamics. We also find a rich phase diagram with a triple point that separates the no-diffusion phase from the two diffusion phases.

A structural and theoretical study of the alkylammonium nitrates forefather: Liquid methylammonium nitrate

NASA Astrophysics Data System (ADS)

Gontrani, Lorenzo; Caminiti, Ruggero; Salma, Umme; Campetella, Marco

2017-09-01

We present here a structural and vibrational analysis of melted methylammonium nitrate, the simplest compound of the family of alkylammonium nitrates. The static and dynamical features calculated were endorsed by comparing the experimental X-ray data with the theoretical ones. A reliable description cannot be obtained with classical molecular dynamics owing to polarization effects. Contrariwise, the structure factor and the vibrational frequencies obtained from ab initio molecular dynamics trajectories are in very good agreement with the experiment. A careful analysis has provided additional information on the complex hydrogen bonding network that exists in this liquid.

Ab-initio molecular dynamics simulations of liquid Hg-Pb alloys

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2014-04-01

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-Pb alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-Pb mixtures (Hg30Pb70, Hg50Pb50 and Hg90Pb10) at 600K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and lead (l-Pb). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered three alloys. Among the all considered alloys, Hg50Pb50 alloy shows presence of more chemical ordering and presence of hetero-coordination.

Ionization-potential depression and dynamical structure factor in dense plasmas

NASA Astrophysics Data System (ADS)

Lin, Chengliang; Röpke, Gerd; Kraeft, Wolf-Dietrich; Reinholz, Heidi

2017-07-01

The properties of a bound electron system immersed in a plasma environment are strongly modified by the surrounding plasma. The modification of an essential quantity, the ionization energy, is described by the electronic and ionic self-energies, including dynamical screening within the framework of the quantum statistical theory. Introducing the ionic dynamical structure factor as the indicator for the ionic microfield, we demonstrate that ionic correlations and fluctuations play a critical role in determining the ionization potential depression. This is, in particular, true for mixtures of different ions with large mass and charge asymmetry. The ionization potential depression is calculated for dense aluminum plasmas as well as for a CH plasma and compared to the experimental data and more phenomenological approaches used so far.

Effect of component substitution on the atomic dynamics in glass-forming binary metallic melts

NASA Astrophysics Data System (ADS)

Nowak, B.; Holland-Moritz, D.; Yang, F.; Voigtmann, Th.; Evenson, Z.; Hansen, T. C.; Meyer, A.

2017-08-01

We investigate the substitution of early transition metals (Zr, Hf, and Nb) in Ni-based binary glass-forming metallic melts and the impact on structural and dynamical properties by using a combination of neutron scattering, electrostatic levitation (ESL), and isotopic substitution. The self-diffusion coefficients measured by quasielastic neutron scattering (QENS) identify a sluggish diffusion as well as an increased activation energy by almost a factor of 2 for Hf35Ni65 compared to Zr36Ni64 . This finding can be explained by the locally higher packing density of Hf atoms in Hf35Ni65 compared to Zr atoms in Zr36Ni64 , which has been derived from interatomic distances by analyzing the measured partial structure factors. Furthermore, QENS measurements of liquid Hf35Ni65 prepared with 60Ni , which has a vanishing incoherent scattering cross section, have demonstrated that self-diffusion of Hf is slowed down compared to the concentration weighted self-diffusion of Hf and Ni. This implies a dynamical decoupling between larger Hf and smaller Ni atoms, which can be related to a saturation effect of unequal atomic nearest-neighbor pairs, that was observed recently for Ni-rich compositions in Zr-Ni metallic melts. In order to establish a structure-dynamics relation, measured partial structure factors have been used as an input for mode-coupling theory (MCT) of the glass transition to calculate self-diffusion coefficients for the different atomic components. Remarkably, MCT can reproduce the increased activation energy for Hf35Ni65 as well as the dynamical decoupling between Hf and Ni atoms.

Evaluation of the effectiveness of elastomeric mount using vibration power flow and transmissibility methods

NASA Astrophysics Data System (ADS)

Arib Rejab, M. N.; Shukor, S. A. Abdul; Sofian, M. R. Mohd; Inayat-Hussain, J. I.; Nazirah, A.; Asyraf, I.

2017-10-01

This paper presents the results of an experimental work to determine the dynamic stiffness and loss factor of elastomeric mounts. It also presents the results of theoretical analysis to determine the transmissibility and vibration power flow of these mounts, which are associated with their contribution to structure-borne noise. Four types of elastomeric mounts were considered, where three of them were made from green natural rubber material (SMR CV60, Ekoprena and Pureprena) and one made from petroleum based synthetic rubber (EPDM). In order to determine the dynamic stiffness and loss factor of these elastomeric mounts, dynamic tests were conducted using MTS 830 Elastomer Test System. Dynamic stiffness and loss factor of these mounts were measured for a range of frequency between 5 Hz and 150 Hz, and with a dynamic amplitude of 0.2 mm (p-p). The transmissibility and vibration power flow were determined based on a simple 2-Degree-of-Freedom model representing a vibration isolation system with a flexible receiver. This model reprsents the three main parts of a vehicle, which are the powertrain and engine mounting, the flexible structure and the floor of the vehicle. The results revealed that synthetic rubber (EPDM) was only effective at high frequency region. Natural rubber (Ekoprena), on the other hand, was found to be effective at both low and high frequency regions due to its low transmissibility at resonant frequency and its ability to damp the resonance. The estimated structure-borne noise emission showed that Ekoprena has a lower contribution to structure-borne noise as compared to the other types of elastomeric mounts.

Dynamic Structure Factor and Transport Coefficients of a Homogeneously Driven Granular Fluid in Steady State

NASA Astrophysics Data System (ADS)

Vollmayr-Lee, Katharina; Zippelius, Annette; Aspelmeier, Timo

2011-03-01

We study the dynamic structure factor of a granular fluid of hard spheres, driven into a stationary nonequilibrium state by balancing the energy loss due to inelastic collisions with the energy input due to driving. The driving is chosen to conserve momentum, so that fluctuating hydrodynamics predicts the existence of sound modes. We present results of computer simulations which are based on an event driven algorithm. The dynamic structure factor F (q , ω) is determined for volume fractions 0.05, 0.1 and 0.2 and coefficients of normal restitution 0.8 and 0.9. We observe sound waves, and compare our results for F (q , ω) with the predictions of generalized fluctuating hydrodynamics which takes into account that temperature fluctuations decay either diffusively or with a finite relaxation rate, depending on wave number and inelasticity. We determine the speed of sound and the transport coefficients and compare them to the results of kinetic theory. K.V.L. thanks the Institute of Theoretical Physics, University of Goettingen, for financial support and hospitality.

Cations Modulate Actin Bundle Mechanics, Assembly Dynamics, and Structure.

PubMed

Castaneda, Nicholas; Zheng, Tianyu; Rivera-Jacquez, Hector J; Lee, Hyun-Ju; Hyun, Jaekyung; Balaeff, Alexander; Huo, Qun; Kang, Hyeran

2018-04-12

Actin bundles are key factors in the mechanical support and dynamic reorganization of the cytoskeleton. High concentrations of multivalent counterions promote bundle formation through electrostatic attraction between actin filaments that are negatively charged polyelectrolytes. In this study, we evaluate how physiologically relevant divalent cations affect the mechanical, dynamic, and structural properties of actin bundles. Using a combination of total internal reflection fluorescence microscopy, transmission electron microscopy, and dynamic light scattering, we demonstrate that divalent cations modulate bundle stiffness, length distribution, and lateral growth. Molecular dynamics simulations of an all-atom model of the actin bundle reveal specific actin residues coordinate cation-binding sites that promote the bundle formation. Our work suggests that specific cation interactions may play a fundamental role in the assembly, structure, and mechanical properties of actin bundles.

An improved semi-implicit method for structural dynamics analysis

NASA Technical Reports Server (NTRS)

Park, K. C.

1982-01-01

A semi-implicit algorithm is presented for direct time integration of the structural dynamics equations. The algorithm avoids the factoring of the implicit difference solution matrix and mitigates the unacceptable accuracy losses which plagued previous semi-implicit algorithms. This substantial accuracy improvement is achieved by augmenting the solution matrix with two simple diagonal matrices of the order of the integration truncation error.

Amazon forest carbon dynamics predicted by profiles of canopy leaf area and light environment

Treesearch

S. C. Stark; V. Leitold; J. L. Wu; M. O. Hunter; C. V. de Castilho; F. R. C. Costa; S. M. McMahon; G. G. Parker; M. Takako Shimabukuro; M. A. Lefsky; M. Keller; L. F. Alves; J. Schietti; Y. E. Shimabukuro; D. O. Brandao; T. K. Woodcock; N. Higuchi; P. B de Camargo; R. C. de Oliveira; S. R. Saleska

2012-01-01

Tropical forest structural variation across heterogeneous landscapes may control above-ground carbon dynamics. We tested the hypothesis that canopy structure (leaf area and light availability) – remotely estimated from LiDAR – control variation in above-ground coarse wood production (biomass growth). Using a statistical model, these factors predicted biomass growth...

Calculation of structural dynamic forces and stresses using mode acceleration

NASA Technical Reports Server (NTRS)

Blelloch, Paul

1989-01-01

While the standard mode acceleration formulation in structural dynamics has often been interpreted to suggest that the reason for improved convergence obtainable is that the dynamic correction factor is divided by the modal frequencies-squared, an alternative formulation is presented which clearly indicates that the only difference between mode acceleration and mode displacement data recovery is the addition of a static correction term. Attention is given to the advantages in numerical implementation associated with this alternative, as well as to an illustrative example.

A Scalable Distribution Network Risk Evaluation Framework via Symbolic Dynamics

PubMed Central

Yuan, Kai; Liu, Jian; Liu, Kaipei; Tan, Tianyuan

2015-01-01

Background Evaluations of electric power distribution network risks must address the problems of incomplete information and changing dynamics. A risk evaluation framework should be adaptable to a specific situation and an evolving understanding of risk. Methods This study investigates the use of symbolic dynamics to abstract raw data. After introducing symbolic dynamics operators, Kolmogorov-Sinai entropy and Kullback-Leibler relative entropy are used to quantitatively evaluate relationships between risk sub-factors and main factors. For layered risk indicators, where the factors are categorized into four main factors – device, structure, load and special operation – a merging algorithm using operators to calculate the risk factors is discussed. Finally, an example from the Sanya Power Company is given to demonstrate the feasibility of the proposed method. Conclusion Distribution networks are exposed and can be affected by many things. The topology and the operating mode of a distribution network are dynamic, so the faults and their consequences are probabilistic. PMID:25789859

Association between short-term structured risk assessment outcomes and seclusion.

PubMed

van de Sande, Roland; Noorthoorn, Eric; Wierdsma, Andre; Hellendoorn, Edwin; van der Staak, Cees; Mulder, Cornelius L; Nijman, Henk

2013-12-01

Research findings indicate that the symptoms and behaviour of acute psychiatric patients can fluctuate drastically within hours, and that structured daily risk assessments can reduce the risk of aggressive incidents and the duration of seclusion. The aim of this study was to investigate the validity of two structured observation tools, the Brøset Violence Checklist (BVC) and the Kennedy Axis V), as an aid in seclusion-related clinical decision-making. In this study, 7403 day-to-day risk assessments were collected over 10 725 admission days (72% of the maximum number of structured assessments). A total of 7055 daily assessment scores from 301 acute psychiatric patients were used for the multilevel analysis. The sample demonstrated that dynamic and static factors were related to seclusion. Dynamic factors included dysfunctional scores on the item 'confusion' of the Brøset Violence Checklist, and psychological impairment and impairment of social skills on the Kennedy Axis V. Static factors included non-Western descent, male sex, age less than 35 years, unmarried, and to some extent, a personality disorder. McFadden's pseudo R(2) value showed that most of the final model was related to the dynamic factors. We concluded that the incorporation of the BVC and the Kennedy Axis V into standard practice was helpful in identifying patients at high risk of seclusion. © 2013 Australian College of Mental Health Nurses Inc.

Acoustic dynamics of supercooled indomethacin probed by Brillouin light scattering.

PubMed

De Panfilis, S; Pogna, E A A; Virga, A; Scopigno, T

2014-07-21

Acoustics dynamics of the molecular glass-former indomethacin (IMC) have been investigated by Brillouin light scattering (BLS) at GHz frequencies. Elastic response of the system has been tracked from the melting temperature down to the glass transition through the supercooled liquid. Both the structural arrest and the vibrational dynamics are described by modeling the experimentally determined dynamic structure factor within the framework of the Langevin equation, through a simplified choice of memory function which allows one to determine sound velocity and the acoustic attenuation coefficient as a function of temperature. The density fluctuation spectra in the glassy phase, as probed by BLS, are compared with time-domain results from photoacoustics experiments. The arising scenario is discussed in the context of current literature reporting inelastic X-ray scattering and BLS in platelet geometry. The link between the probed elastic properties and the non-ergodicity factor of the glass phase is finally scrutinized.

MD simulations of papillomavirus DNA-E2 protein complexes hints at a protein structural code for DNA deformation.

PubMed

Falconi, M; Oteri, F; Eliseo, T; Cicero, D O; Desideri, A

2008-08-01

The structural dynamics of the DNA binding domains of the human papillomavirus strain 16 and the bovine papillomavirus strain 1, complexed with their DNA targets, has been investigated by modeling, molecular dynamics simulations, and nuclear magnetic resonance analysis. The simulations underline different dynamical features of the protein scaffolds and a different mechanical interaction of the two proteins with DNA. The two protein structures, although very similar, show differences in the relative mobility of secondary structure elements. Protein structural analyses, principal component analysis, and geometrical and energetic DNA analyses indicate that the two transcription factors utilize a different strategy in DNA recognition and deformation. Results show that the protein indirect DNA readout is not only addressable to the DNA molecule flexibility but it is finely tuned by the mechanical and dynamical properties of the protein scaffold involved in the interaction.

Similitude design for the vibration problems of plates and shells: A review

NASA Astrophysics Data System (ADS)

Zhu, Yunpeng; Wang, You; Luo, Zhong; Han, Qingkai; Wang, Deyou

2017-06-01

Similitude design plays a vital role in the analysis of vibration and shock problems encountered in large engineering equipment. Similitude design, including dimensional analysis and governing equation method, is founded on the dynamic similitude theory. This study reviews the application of similitude design methods in engineering practice and summarizes the major achievements of the dynamic similitude theory in structural vibration and shock problems in different fields, including marine structures, civil engineering structures, and large power equipment. This study also reviews the dynamic similitude design methods for thin-walled and composite material plates and shells, including the most recent work published by the authors. Structure sensitivity analysis is used to evaluate the scaling factors to attain accurate distorted scaling laws. Finally, this study discusses the existing problems and the potential of the dynamic similitude theory for the analysis of vibration and shock problems of structures.

Low-temperature protein dynamics: a simulation analysis of interprotein vibrations and the boson peak at 150 k.

PubMed

Kurkal-Siebert, Vandana; Smith, Jeremy C

2006-02-22

An understanding of low-frequency, collective protein dynamics at low temperatures can furnish valuable information on functional protein energy landscapes, on the origins of the protein glass transition and on protein-protein interactions. Here, molecular dynamics (MD) simulations and normal-mode analyses are performed on various models of crystalline myoglobin in order to characterize intra- and interprotein vibrations at 150 K. Principal component analysis of the MD trajectories indicates that the Boson peak, a broad peak in the dynamic structure factor centered at about approximately 2-2.5 meV, originates from approximately 10(2) collective, harmonic vibrations. An accurate description of the environment is found to be essential in reproducing the experimental Boson peak form and position. At lower energies other strong peaks are found in the calculated dynamic structure factor. Characterization of these peaks shows that they arise from harmonic vibrations of proteins relative to each other. These vibrations are likely to furnish valuable information on the physical nature of protein-protein interactions.

Perspective: A Dynamics-Based Classification of Ventricular Arrhythmias

PubMed Central

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

Transforming Static Data Structures to Dynamic Structures.

DTIC Science & Technology

1979-09-03

binary transform. and was then studied in detail by Bentley. Oetiq. Guihms and Saxe E 1979). The name is taken Porn its similarity t the binomial qeeue...costs of the two families of structures would have been equal within a constant factor, each being 0(N3 1 2 ). The present disparity suggests that it...cost being split evenly (within a constant factor) between the two families of structures. The preceding results may be generalized to arbitrary

Thermophysical properties of liquid Ni around the melting temperature from molecular dynamics simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rozas, R. E.; Department of Physics, University of Bío-Bío, Av. Collao 1202, P.O. Box 5C, Concepción; Demiraǧ, A. D.

Thermophysical properties of liquid nickel (Ni) around the melting temperature are investigated by means of classical molecular dynamics (MD) simulation, using three different embedded atom method potentials to model the interactions between the Ni atoms. Melting temperature, enthalpy, static structure factor, self-diffusion coefficient, shear viscosity, and thermal diffusivity are compared to recent experimental results. Using ab initio MD simulation, we also determine the static structure factor and the mean-squared displacement at the experimental melting point. For most of the properties, excellent agreement is found between experiment and simulation, provided the comparison relative to the corresponding melting temperature. We discuss themore » validity of the Hansen-Verlet criterion for the static structure factor as well as the Stokes-Einstein relation between self-diffusion coefficient and shear viscosity. The thermal diffusivity is extracted from the autocorrelation function of a wavenumber-dependent temperature fluctuation variable.« less

Automated processing of first-pass radionuclide angiocardiography by factor analysis of dynamic structures.

PubMed

Cavailloles, F; Bazin, J P; Capderou, A; Valette, H; Herbert, J L; Di Paola, R

1987-05-01

A method for automatic processing of cardiac first-pass radionuclide study is presented. This technique, factor analysis of dynamic structures (FADS) provides an automatic separation of anatomical structures according to their different temporal behaviour, even if they are superimposed. FADS has been applied to 76 studies. A description of factor patterns obtained in various pathological categories is presented. FADS provides easy diagnosis of shunts and tricuspid insufficiency. Quantitative information derived from the factors (cardiac output and mean transit time) were compared to those obtained by the region of interest method. Using FADS, a higher correlation with cardiac catheterization was found for cardiac output calculation. Thus compared to the ROI method, FADS presents obvious advantages: a good separation of overlapping cardiac chambers is obtained; this operator independant method provides more objective and reproducible results. A number of parameters of the cardio-pulmonary function can be assessed by first-pass radionuclide angiocardiography (RNA) [1,2]. Usually, they are calculated using time-activity curves (TAC) from regions of interest (ROI) drawn on the cardiac chambers and the lungs. This method has two main drawbacks: (1) the lack of inter and intra-observers reproducibility; (2) the problem of crosstalk which affects the evaluation of the cardio-pulmonary performance. The crosstalk on planar imaging is due to anatomical superimposition of the cardiac chambers and lungs. The activity measured in any ROI is the sum of the activity in several organs and 'decontamination' of the TAC cannot easily be performed using the ROI method [3]. Factor analysis of dynamic structures (FADS) [4,5] can solve the two problems mentioned above. It provides an automatic separation of anatomical structures according to their different temporal behaviour, even if they are superimposed. The resulting factors are estimates of the time evolution of the activity in each structure (underlying physiological components), and the associated factor images are estimates of the spatial distribution of each factor. The aim of this study was to assess the reliability of FADS in first pass RNA and compare the results to those obtained by the ROI method which is generally considered as the routine procedure.

Dynamic field testing of the Route 58 Meherrin River bridge.

DOT National Transportation Integrated Search

1996-01-01

Dynamic response has long been recognized as one of the significant factors affecting the service life and safety of bridge structures, and considerable research, both analytical and experimental, has been devoted to this area of behavior. In the des...

Improving the Dynamic Characteristics of Body-in-White Structure Using Structural Optimization

PubMed Central

Yahaya Rashid, Aizzat S.; Mohamed Haris, Sallehuddin; Alias, Anuar

2014-01-01

The dynamic behavior of a body-in-white (BIW) structure has significant influence on the noise, vibration, and harshness (NVH) and crashworthiness of a car. Therefore, by improving the dynamic characteristics of BIW, problems and failures associated with resonance and fatigue can be prevented. The design objectives attempt to improve the existing torsion and bending modes by using structural optimization subjected to dynamic load without compromising other factors such as mass and stiffness of the structure. The natural frequency of the design was modified by identifying and reinforcing the structure at critical locations. These crucial points are first identified by topology optimization using mass and natural frequencies as the design variables. The individual components obtained from the analysis go through a size optimization step to find their target thickness of the structure. The thickness of affected regions of the components will be modified according to the analysis. The results of both optimization steps suggest several design modifications to achieve the target vibration specifications without compromising the stiffness of the structure. A method of combining both optimization approaches is proposed to improve the design modification process. PMID:25101312

Structure and Dynamics of Interacting Nanoparticles in Semidilute Polymer Solutions

DOE PAGES

Pollng-Skutvik, Ryan; Mongcopa, Katrina Irene S.; Faraone, Antonio; ...

2016-08-17

We investigate the structure and dynamics of silica nanoparticles and polymer chains in semidilute solutions of high molecular weight polystyrene in 2-butanone to determine the effect of long-range interparticle interactions on the coupling between particle and polymer dynamics. Particles at concentrations of 1–10 wt % are well dispersed in the semidilute polymer solutions and exhibit long-range electrostatic repulsions between particles. Because the particles are comparably sized to the radius of gyration of the polymer, the particle dynamics is predicted to couple to that of the polymer. We verify that the polymer structure and dynamics are not significantly affected by themore » particles, indicating that the particle–polymer coupling does not change with increasing particle loading. We find that the coupling between the dynamics of comparably sized particles and polymer results in subdiffusive particle dynamics, as expected. Over the interparticle distance, however, the particle dynamics is hindered and not fully described by the relaxation of the surrounding polymer chains. Instead, the particle dynamics is inversely related to the structure factor, suggesting that physical particle–polymer coupling on short length scales and interparticle interactions on long length scales both present energetic barriers to particle motion that lead to subdiffusive dynamics and de Gennes narrowing, respectively.« less

Hydro-dynamic damping theory in flowing water

NASA Astrophysics Data System (ADS)

Monette, C.; Nennemann, B.; Seeley, C.; Coutu, A.; Marmont, H.

2014-03-01

Fluid-structure interaction (FSI) has a major impact on the dynamic response of the structural components of hydroelectric turbines. On mid-head to high-head Francis runners, the rotor-stator interaction (RSI) phenomenon always has to be considered carefully during the design phase to avoid operational issues later on. The RSI dynamic response amplitudes are driven by three main factors: (1) pressure forcing amplitudes, (2) excitation frequencies in relation to natural frequencies and (3) damping. The prediction of the two first factors has been largely documented in the literature. However, the prediction of fluid damping has received less attention in spite of being critical when the runner is close to resonance. Experimental damping measurements in flowing water on hydrofoils were presented previously. Those results showed that the hydro-dynamic damping increased linearly with the flow. This paper presents development and validation of a mathematical model, based on momentum exchange, to predict damping due to fluid structure interaction in flowing water. The model is implemented as an analytical procedure for simple structures, such as cantilever beams, but is also implemented in more general ways using three different approaches for more complex structures such as runner blades: a finite element procedure, a CFD modal work based approach and a CFD 1DOF approach. The mathematical model and all three implementation approaches are shown to agree well with experimental results.

Modeling Heterogeneity in Momentary Interpersonal and Affective Dynamic Processes in Borderline Personality Disorder

PubMed Central

Wright, Aidan G. C.; Hallquist, Michael N.; Stepp, Stephanie D.; Scott, Lori N.; Beeney, Joseph E.; Lazarus, Sophie A.; Pilkonis, Paul A.

2016-01-01

Borderline personality disorder (BPD) is a diagnosis defined by impairments in several dynamic processes (e.g., interpersonal relating, affect regulation, behavioral control). Theories of BPD emphasize that these impairments appear in specific contexts, and emerging results confirm this view. At the same time, BPD is a complex construct that encompasses individuals with heterogeneous pathology. These features—dynamic processes, situational specificity, and individual heterogeneity—pose significant assessment challenges. In the current study, we demonstrate assessment and analytic methods that capture both between-person differences and within-person changes over time. Twenty-five participants diagnosed with BPD completed event-contingent, ambulatory assessment protocols over 21 days. We used p-technique factor analyses to identify person-specific psychological structures consistent with clinical theories of personality. Five exemplar cases are selected and presented in detail to showcase the potential utility of these methods. The presented cases' factor structures reflect not only heterogeneity but also suggest points of convergence. The factors also demonstrated significant associations with important clinical targets (self-harm, interpersonal violence). PMID:27317561

Nonlinear soil parameter effects on dynamic embedment of offshore pipeline on soft clay

NASA Astrophysics Data System (ADS)

Yu, Su Young; Choi, Han Suk; Lee, Seung Keon; Park, Kyu-Sik; Kim, Do Kyun

2015-06-01

In this paper, the effects of nonlinear soft clay on dynamic embedment of offshore pipeline were investigated. Seabed embedment by pipe-soil interactions has impacts on the structural boundary conditions for various subsea structures such as pipeline, riser, pile, and many other systems. A number of studies have been performed to estimate real soil behavior, but their estimation of seabed embedment has not been fully identified and there are still many uncertainties. In this regards, comparison of embedment between field survey and existing empirical models has been performed to identify uncertainties and investigate the effect of nonlinear soil parameter on dynamic embedment. From the comparison, it is found that the dynamic embedment with installation effects based on nonlinear soil model have an influence on seabed embedment. Therefore, the pipe embedment under dynamic condition by nonlinear parameters of soil models was investigated by Dynamic Embedment Factor (DEF) concept, which is defined as the ratio of the dynamic and static embedment of pipeline, in order to overcome the gap between field embedment and currently used empirical and numerical formula. Although DEF through various researches is suggested, its range is too wide and it does not consider dynamic laying effect. It is difficult to find critical parameters that are affecting to the embedment result. Therefore, the study on dynamic embedment factor by soft clay parameters of nonlinear soil model was conducted and the sensitivity analyses about parameters of nonlinear soil model were performed as well. The tendency on dynamic embedment factor was found by conducting numerical analyses using OrcaFlex software. It is found that DEF was influenced by shear strength gradient than other factors. The obtained results will be useful to understand the pipe embedment on soft clay seabed for applying offshore pipeline designs such as on-bottom stability and free span analyses.

Predicting Protein Structure Using Parallel Genetic Algorithms.

DTIC Science & Technology

1994-12-01

Molecular dynamics attempts to simulate the protein folding process. However, the time steps required for this simulation are on the order of one...harmonics. These two factors have limited molecular dynamics simulations to less than a few nanoseconds (10-9 sec), even on today’s fastest supercomputers...By " Predicting rotein Structure D istribticfiar.. ................ Using Parallel Genetic Algorithms ,Avaiu " ’ •"... Dist THESIS I IGeorge H

Hydrodynamic damping and stiffness prediction in Francis turbine runners using CFD

NASA Astrophysics Data System (ADS)

Nennemann, Bernd; Monette, Christine; Chamberland-Lauzon, Joël

2016-11-01

Fluid-structure interaction (FSI) has a major impact on the dynamic response of the structural components of hydroelectric turbines. On mid- to high-head Francis runners, the rotor-stator interaction (RSI) phenomenon has to be considered carefully during the design phase to avoid operational issues on the prototype machine. The RSI dynamic response amplitudes of the runner are driven by three main factors: (1) pressure forcing amplitudes, (2) excitation frequencies in relation to natural frequencies and (3) damping. All three of the above factors are significantly influenced by both mechanical and hydraulic parameters. The prediction of the first two factors has been largely documented in the literature. However, the prediction of hydro-dynamic damping has only recently and only partially been treated. Two mode-based approaches (modal work and coupled single degree of freedom) for the prediction of flow-added dynamic parameters using separate finite element analyses (FEA) in still water and unsteady computational fluid dynamic (CFD) analyses are presented. The modal motion is connected to the time resolved CFD calculation by means of dynamic mesh deformation. This approach has partially been presented in a previous paper applied to a simplified hydrofoil. The present work extends the approach to Francis runners under RSI loading. In particular the travelling wave mode shapes of turbine runners are considered. Reasonable agreement with experimental results is obtained in parts of the operating range.

Topological structure dynamics revealing collective evolution in active nematics

PubMed Central

Shi, Xia-qing; Ma, Yu-qiang

2013-01-01

Topological defects frequently emerge in active matter like bacterial colonies, cytoskeleton extracts on substrates, self-propelled granular or colloidal layers and so on, but their dynamical properties and the relations to large-scale organization and fluctuations in these active systems are seldom touched. Here we reveal, through a simple model for active nematics using self-driven hard elliptic rods, that the excitation, annihilation and transportation of topological defects differ markedly from those in non-active media. These dynamical processes exhibit strong irreversibility in active nematics in the absence of detailed balance. Moreover, topological defects are the key factors in organizing large-scale dynamic structures and collective flows, resulting in multi-spatial temporal effects. These findings allow us to control the self-organization of active matter through topological structures. PMID:24346733

Atomistic molecular dynamics simulations of bioactive engrailed 1 interference peptides (EN1-iPeps).

PubMed

Gandhi, Neha S; Blancafort, Pilar; Mancera, Ricardo L

2018-04-27

The neural-specific transcription factor Engrailed 1 - is overexpressed in basal-like breast tumours. Synthetic interference peptides - comprising a cell-penetrating peptide/nuclear localisation sequence and the Engrailed 1-specific sequence from the N-terminus have been engineered to produce a strong apoptotic response in tumour cells overexpressing EN1, with no toxicity to normal or non Engrailed 1-expressing cells. Here scaled molecular dynamics simulations were used to study the conformational dynamics of these interference peptides in aqueous solution to characterise their structure and dynamics. Transitions from disordered to α-helical conformation, stabilised by hydrogen bonds and proline-aromatic interactions, were observed throughout the simulations. The backbone of the wild-type peptide folds to a similar conformation as that found in ternary complexes of anterior Hox proteins with conserved hexapeptide motifs important for recognition of pre-B-cell leukemia Homeobox 1, indicating that the motif may possess an intrinsic preference for helical structure. The predicted NMR chemical shifts of these peptides are consistent with the Hox hexapeptides in solution and Engrailed 2 NMR data. These findings highlight the importance of aromatic residues in determining the structure of Engrailed 1 interference peptides, shedding light on the rational design strategy of molecules that could be adopted to inhibit other transcription factors overexpressed in other cancer types, potentially including other transcription factor families that require highly conserved and cooperative protein-protein partnerships for biological activity.

Investigation of arc repressor DNA-binding specificity by comparative molecular dynamics simulations.

PubMed

Song, Wei; Guo, Jun-Tao

2015-01-01

Transcription factors regulate gene expression through binding to specific DNA sequences. How transcription factors achieve high binding specificity is still not well understood. In this paper, we investigated the role of protein flexibility in protein-DNA-binding specificity by comparative molecular dynamics (MD) simulations. Protein flexibility has been considered as a key factor in molecular recognition, which is intrinsically a dynamic process involving fine structural fitting between binding components. In this study, we performed comparative MD simulations on wild-type and F10V mutant P22 Arc repressor in both free and complex conformations. The F10V mutant has lower DNA-binding specificity though both the bound and unbound main-chain structures between the wild-type and F10V mutant Arc are highly similar. We found that the DNA-binding motif of wild-type Arc is structurally more flexible than the F10V mutant in the unbound state, especially for the six DNA base-contacting residues in each dimer. We demonstrated that the flexible side chains of wild-type Arc lead to a higher DNA-binding specificity through forming more hydrogen bonds with DNA bases upon binding. Our simulations also showed a possible conformational selection mechanism for Arc-DNA binding. These results indicate the important roles of protein flexibility and dynamic properties in protein-DNA-binding specificity.

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-01

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study.

PubMed

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-21

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C 12 E 8 ) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

Dynamic blocked transfer stiffness method of characterizing the magnetic field and frequency dependent dynamic viscoelastic properties of MRE

NASA Astrophysics Data System (ADS)

Poojary, Umanath R.; Hegde, Sriharsha; Gangadharan, K. V.

2016-11-01

Magneto rheological elastomer (MRE) is a potential resilient element for the semi active vibration isolator. MRE based isolators adapt to different frequency of vibrations arising from the source to isolate the structure over wider frequency range. The performance of MRE isolator depends on the magnetic field and frequency dependent characteristics of MRE. Present study is focused on experimentally evaluating the dynamic stiffness and loss factor of MRE through dynamic blocked transfer stiffness method. The dynamic stiffness variations of MRE exhibit strong magnetic field and mild frequency dependency. Enhancements in dynamic stiffness saturate with the increase in magnetic field and the frequency. The inconsistent variations of loss factor with the magnetic field substantiate the inability of MRE to have independent control over its damping characteristics.

Disease-emergence dynamics and control in a socially-structured wildlife species

NASA Astrophysics Data System (ADS)

Pepin, Kim M.; Vercauteren, Kurt C.

2016-04-01

Once a pathogen is introduced in a population, key factors governing rate of spread include contact structure, supply of susceptible individuals and pathogen life-history. We examined the interplay of these factors on emergence dynamics and efficacy of disease prevention and response. We contrasted transmission dynamics of livestock viruses with different life-histories in hypothetical populations of feral swine with different contact structures (homogenous, metapopulation, spatial and network). Persistence probability was near 0 for the FMDV-like case under a wide range of parameter values and contact structures, while persistence was probable for the CSFV-like case. There were no sets of conditions where the FMDV-like pathogen persisted in every stochastic simulation. Even when population growth rates were up to 300% annually, the FMDV-like pathogen persisted in <25% of simulations regardless of transmission probabilities and contact structure. For networks and spatial contact structure, persistence probability of the FMDV-like pathogen was always <10%. Because of its low persistence probability, even very early response to the FMDV-like pathogen in feral swine was unwarranted while response to the CSFV-like pathogen was generally effective. When pre-emergence culling of feral swine caused population declines, it was effective at decreasing outbreak size of both diseases by ≥80%.

Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

DOE PAGES

Smith, Kyle K.G.; Poulsen, Jens Aage; Nyman, Gunnar; ...

2015-06-30

Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm -3) and (T = 23.0 K, n = 24.61 nm -3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this showsmore » that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less

Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Kyle K.G.; Poulsen, Jens Aage; Nyman, Gunnar

Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm -3) and (T = 23.0 K, n = 24.61 nm -3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this showsmore » that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less

Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Kyle K. G., E-mail: kylesmith@utexas.edu; Poulsen, Jens Aage, E-mail: jens72@chem.gu.se; Nyman, Gunnar, E-mail: nyman@chem.gu.se

We apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm{sup −3}) and (T = 23.0 K, n = 24.61 nm{sup −3}), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. This shows that FK-QCWmore » provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less

Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium.

PubMed

Smith, Kyle K G; Poulsen, Jens Aage; Nyman, Gunnar; Cunsolo, Alessandro; Rossky, Peter J

2015-06-28

We apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm(-3)) and (T = 23.0 K, n = 24.61 nm(-3)), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. This shows that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.

Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Nalini; Ahluwalia, P. K.; Thakur, Anil

2015-05-15

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Five liquid Hg-In mixtures (Hg{sub 10}In{sub 90}, Hg{sub 30}In{sub 70}, Hg{sub 50}In{sub 50}, Hg{sub 70}In{sub 30} and Hg{sub 90}In{sub 10}) at 299K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and (l-In). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factormore » shows the presence of liquid state in the considered alloys.« less

Multi-Conformer Ensemble Docking to Difficult Protein Targets

DOE PAGES

Ellingson, Sally R.; Miao, Yinglong; Baudry, Jerome; ...

2014-09-08

We investigate large-scale ensemble docking using five proteins from the Directory of Useful Decoys (DUD, dud.docking.org) for which docking to crystal structures has proven difficult. Molecular dynamics trajectories are produced for each protein and an ensemble of representative conformational structures extracted from the trajectories. Docking calculations are performed on these selected simulation structures and ensemble-based enrichment factors compared with those obtained using docking in crystal structures of the same protein targets or random selection of compounds. We also found simulation-derived snapshots with improved enrichment factors that increased the chemical diversity of docking hits for four of the five selected proteins.more » A combination of all the docking results obtained from molecular dynamics simulation followed by selection of top-ranking compounds appears to be an effective strategy for increasing the number and diversity of hits when using docking to screen large libraries of chemicals against difficult protein targets.« less

Dynamic of Change in Pathological Personality Trait Dimensions: A Latent Change Analysis Among at-Risk Women

PubMed Central

Barbot, Baptiste; Hunter, Scott R.; Grigorenko, Elena L.; Luthar, Suniya S.

2012-01-01

This study explores longitudinally a four-factor structure of pathological personality trait dimensions (PPTDs) to examine both its structural stability and intra-individual changes among PPTDs over time. Personality Disorder (PD) scales of the Millon Clinical Multiaxial Inventory-III were administered to 361 low-income women with various psychiatric conditions (drug dependence, depression), who were followed in a two-wave study over 5-years. Cross-sectional and longitudinal factor analyses outlined a robust factorial structure of PPTDs, extrinsically invariant over time, representing Negative Emotionality, Introversion, Antagonism and Impulsivity. Despite moderate rank-order stability in the PPTDs, results also indicated substantial intra-individual variability in the degree and direction of change, consistent with trajectories of change in participants’ clinical diagnoses. Results are discussed in light of current debates on the structure and dynamic of pathological personality. PMID:23710108

Dynamic Testing of a Pre-stretched Flexible Tube for Identifying the Factors Affecting Modal Parameter Estimation

NASA Astrophysics Data System (ADS)

Unnikrishnan, Madhusudanan; Rajan, Akash; Basanthvihar Raghunathan, Binulal; Kochupillai, Jayaraj

2017-08-01

Experimental modal analysis is the primary tool for obtaining the fundamental dynamic characteristics like natural frequency, mode shape and modal damping ratio that determine the behaviour of any structure under dynamic loading conditions. This paper discusses about a carefully designed experimental method for calculating the dynamic characteristics of a pre-stretched horizontal flexible tube made of polyurethane material. The factors that affect the modal parameter estimation like the application time of shaker excitation, pause time between successive excitation cycles, averaging and windowing of measured signal, as well as the precautions to be taken during the experiment are explained in detail. The modal parameter estimation is done using MEscopeVESTM software. A finite element based pre-stressed modal analysis of the flexible tube is also done using ANSYS ver.14.0 software. The experimental and analytical results agreed well. The proposed experimental methodology may be extended for carrying out the modal analysis of many flexible structures like inflatables, tires and membranes.

Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation.

PubMed

Smith, Kyle K G; Poulsen, Jens Aage; Cunsolo, A; Rossky, Peter J

2014-01-21

The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm(-3)) and (T = 23.0 K, n = 24.61 nm(-3)), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm(-1). At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm(-1) para-hydrogen provides a test case for improved approximations to quantum dynamics.

Metapopulation Structure and Dynamics of an Endangered Butterfly

DTIC Science & Technology

2010-01-01

the yearly variation of between-generation population change. We utilized weather data from the closest accessible NOAA weather station (43◦56′N/90◦49...patterns in the population dynamic, and tested for density-dependent growth and weather factors as potential explanatory factors of the yearly variation...followed a standard protocol including avoiding inclement weather con- ditions (Wilder 1999) and about 95% of the survey data were collected by a single

Regulatory effects of cotranscriptional RNA structure formation and transitions.

PubMed

Liu, Sheng-Rui; Hu, Chun-Gen; Zhang, Jin-Zhi

2016-09-01

RNAs, which play significant roles in many fundamental biological processes of life, fold into sophisticated and precise structures. RNA folding is a dynamic and intricate process, which conformation transition of coding and noncoding RNAs form the primary elements of genetic regulation. The cellular environment contains various intrinsic and extrinsic factors that potentially affect RNA folding in vivo, and experimental and theoretical evidence increasingly indicates that the highly flexible features of the RNA structure are affected by these factors, which include the flanking sequence context, physiochemical conditions, cis RNA-RNA interactions, and RNA interactions with other molecules. Furthermore, distinct RNA structures have been identified that govern almost all steps of biological processes in cells, including transcriptional activation and termination, transcriptional mutagenesis, 5'-capping, splicing, 3'-polyadenylation, mRNA export and localization, and translation. Here, we briefly summarize the dynamic and complex features of RNA folding along with a wide variety of intrinsic and extrinsic factors that affect RNA folding. We then provide several examples to elaborate RNA structure-mediated regulation at the transcriptional and posttranscriptional levels. Finally, we illustrate the regulatory roles of RNA structure and discuss advances pertaining to RNA structure in plants. WIREs RNA 2016, 7:562-574. doi: 10.1002/wrna.1350 For further resources related to this article, please visit the WIREs website. © 2016 Wiley Periodicals, Inc.

Magnetic field effects on charge structure factors of gapped graphene structure

NASA Astrophysics Data System (ADS)

Rezania, Hamed; Tawoose, Nasrin

2018-02-01

We present the behaviors of dynamical and static charge susceptibilities of undoped gapped graphene using the Green's function approach in the context of tight binding model Hamiltonian. Specially, the effects of magnetic field on the plasmon modes of gapped graphene structure are investigated via calculating correlation function of charge density operators. Our results show the increase of magnetic field leads to disappear high frequency plasmon mode for gapped case. We also show that low frequency plasmon mode has not affected by increase of magnetic field and chemical potential. Finally the temperature dependence of static charge structure factor of gapp graphene structure is studied. The effects of both magnetic field and gap parameter on the static structure factor are discusses in details.

Regulation of Mitochondrial Structure and Dynamics by the Cytoskeleton and Mechanical Factors.

PubMed

Bartolák-Suki, Erzsébet; Imsirovic, Jasmin; Nishibori, Yuichiro; Krishnan, Ramaswamy; Suki, Béla

2017-08-21

Mitochondria supply cells with energy in the form of ATP, guide apoptosis, and contribute to calcium buffering and reactive oxygen species production. To support these diverse functions, mitochondria form an extensive network with smaller clusters that are able to move along microtubules aided by motor proteins. Mitochondria are also associated with the actin network, which is involved in cellular responses to various mechanical factors. In this review, we discuss mitochondrial structure and function in relation to the cytoskeleton and various mechanical factors influencing cell functions. We first summarize the morphological features of mitochondria with an emphasis on fission and fusion as well as how network properties govern function. We then review the relationship between the mitochondria and the cytoskeletal structures, including mechanical interactions. We also discuss how stretch and its dynamic pattern affect mitochondrial structure and function. Finally, we present preliminary data on how extracellular matrix stiffness influences mitochondrial morphology and ATP generation. We conclude by discussing the more general role that mitochondria may play in mechanobiology and how the mechanosensitivity of mitochondria may contribute to the development of several diseases and aging.

Regulation of Mitochondrial Structure and Dynamics by the Cytoskeleton and Mechanical Factors

PubMed Central

Bartolák-Suki, Erzsébet; Imsirovic, Jasmin; Nishibori, Yuichiro; Krishnan, Ramaswamy; Suki, Béla

2017-01-01

Mitochondria supply cells with energy in the form of ATP, guide apoptosis, and contribute to calcium buffering and reactive oxygen species production. To support these diverse functions, mitochondria form an extensive network with smaller clusters that are able to move along microtubules aided by motor proteins. Mitochondria are also associated with the actin network, which is involved in cellular responses to various mechanical factors. In this review, we discuss mitochondrial structure and function in relation to the cytoskeleton and various mechanical factors influencing cell functions. We first summarize the morphological features of mitochondria with an emphasis on fission and fusion as well as how network properties govern function. We then review the relationship between the mitochondria and the cytoskeletal structures, including mechanical interactions. We also discuss how stretch and its dynamic pattern affect mitochondrial structure and function. Finally, we present preliminary data on how extracellular matrix stiffness influences mitochondrial morphology and ATP generation. We conclude by discussing the more general role that mitochondria may play in mechanobiology and how the mechanosensitivity of mitochondria may contribute to the development of several diseases and aging. PMID:28825689

The analysis of dynamic characteristics and wind-induced displacement response of space Beam String Structure

NASA Astrophysics Data System (ADS)

Chen, Yong Jian; Feng, Zhen Fa; Qi, Ai; Huang, Ying

2018-06-01

The Beam String Structure structural system, also called BSS, has the advantages of lighter dead weight and greater flexibility. The wind load is the main design control factor. The dynamic characteristics and wind-induced displacement response of BSS are studied by the finite element method. The roof structure of the stadium roof of the Fuzhou Olympic Sports Center is the engineering background. 1)The numerical model was built by ANSYS, by shape finding, determine the initial stress state of structural members such as external cables; 2)From the analysis of dynamic characteristics, the main mode of vibration is the vibration of cables; 3)The wind speed spectrum of MATLAB generation structure is obtained by AR method, the structural response of the structure under static wind load and fluctuating wind load is calculated. From the analysis result, considering the equivalent static wind load of BSS , the design of adverse wind is not safe, and the fluctuating wind load should be taken into account.

The structure, distribution, and biomass of the world's forests

Treesearch

Yude Pan; Richard A. Birdsey; Oliver L. Phillips; Robert B. Jackson

2013-01-01

Forests are the dominant terrestrial ecosystem on Earth. We review the environmental factors controlling their structure and global distribution and evaluate their current and future trajectory. Adaptations of trees to climate and resource gradients, coupled with disturbances and forest dynamics, create complex geographical patterns in forest assemblages and structures...

Gain and refractive index dynamics in p-doped InAs quantum dash semiconductor optical amplifiers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Komolibus, Katarzyna; Tyndall National Institute, University College Cork, Cork T12 R5CP; Piwonski, Tomasz, E-mail: tomasz.piwonski@tyndall.ie

The ultrafast carrier dynamics in a p-doped dash-in-a-well structure at 1.5 μm is experimentally investigated. An analysis of the timescales related to carrier relaxation and escape processes as well as the “dynamical” linewidth enhancement factor is presented and compared with results obtained from similar un-doped materials. Intentional p-doping of the active region results in an enhancement of the intermediate timescale of the gain dynamics associated with phonon-assisted electron capture and a reduction of the α-factor due to increased differential gain.

Meson Production and Decays with WASA at COSY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schadmand, Susan

2011-10-21

The WASA-at-COSY physics program focuses on light meson decays where rare decays are used to scrutinize symmetries and symmetry breaking. The structure of hadrons is probed with transition form factors and hadron spectroscopy while hadron dynamics is studied via reaction dynamics and few body reactions.

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

DOE PAGES

Zhang, Feng; Sun, Yang; Ye, Zhuo; ...

2015-05-06

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al 90Sm 10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the systemmore » originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.« less

Protein flexibility in the light of structural alphabets

PubMed Central

Craveur, Pierrick; Joseph, Agnel P.; Esque, Jeremy; Narwani, Tarun J.; Noël, Floriane; Shinada, Nicolas; Goguet, Matthieu; Leonard, Sylvain; Poulain, Pierre; Bertrand, Olivier; Faure, Guilhem; Rebehmed, Joseph; Ghozlane, Amine; Swapna, Lakshmipuram S.; Bhaskara, Ramachandra M.; Barnoud, Jonathan; Téletchéa, Stéphane; Jallu, Vincent; Cerny, Jiri; Schneider, Bohdan; Etchebest, Catherine; Srinivasan, Narayanaswamy; Gelly, Jean-Christophe; de Brevern, Alexandre G.

2015-01-01

Protein structures are valuable tools to understand protein function. Nonetheless, proteins are often considered as rigid macromolecules while their structures exhibit specific flexibility, which is essential to complete their functions. Analyses of protein structures and dynamics are often performed with a simplified three-state description, i.e., the classical secondary structures. More precise and complete description of protein backbone conformation can be obtained using libraries of small protein fragments that are able to approximate every part of protein structures. These libraries, called structural alphabets (SAs), have been widely used in structure analysis field, from definition of ligand binding sites to superimposition of protein structures. SAs are also well suited to analyze the dynamics of protein structures. Here, we review innovative approaches that investigate protein flexibility based on SAs description. Coupled to various sources of experimental data (e.g., B-factor) and computational methodology (e.g., Molecular Dynamic simulation), SAs turn out to be powerful tools to analyze protein dynamics, e.g., to examine allosteric mechanisms in large set of structures in complexes, to identify order/disorder transition. SAs were also shown to be quite efficient to predict protein flexibility from amino-acid sequence. Finally, in this review, we exemplify the interest of SAs for studying flexibility with different cases of proteins implicated in pathologies and diseases. PMID:26075209

Thermostability of In Vitro Evolved Bacillus subtilis Lipase A: A Network and Dynamics Perspective

PubMed Central

Srivastava, Ashutosh; Sinha, Somdatta

2014-01-01

Proteins in thermophilic organisms remain stable and function optimally at high temperatures. Owing to their important applicability in many industrial processes, such thermostable proteins have been studied extensively, and several structural factors attributed to their enhanced stability. How these factors render the emergent property of thermostability to proteins, even in situations where no significant changes occur in their three-dimensional structures in comparison to their mesophilic counter-parts, has remained an intriguing question. In this study we treat Lipase A from Bacillus subtilis and its six thermostable mutants in a unified manner and address the problem with a combined complex network-based analysis and molecular dynamic studies to find commonality in their properties. The Protein Contact Networks (PCN) of the wild-type and six mutant Lipase A structures developed at a mesoscopic scale were analyzed at global network and local node (residue) level using network parameters and community structure analysis. The comparative PCN analysis of all proteins pointed towards important role of specific residues in the enhanced thermostability. Network analysis results were corroborated with finer-scale molecular dynamics simulations at both room and high temperatures. Our results show that this combined approach at two scales can uncover small but important changes in the local conformations that add up to stabilize the protein structure in thermostable mutants, even when overall conformation differences among them are negligible. Our analysis not only supports the experimentally determined stabilizing factors, but also unveils the important role of contacts, distributed throughout the protein, that lead to thermostability. We propose that this combined mesoscopic-network and fine-grained molecular dynamics approach is a convenient and useful scheme not only to study allosteric changes leading to protein stability in the face of negligible over-all conformational changes due to mutations, but also in other molecular networks where change in function does not accompany significant change in the network structure. PMID:25122499

Unique Dynamic Properties of DNA Duplexes Containing Interstrand Crosslinks†

PubMed Central

Friedman, Joshua I.; Jiang, Yu Lin; Miller, Paul S.; Stivers, James T.

2010-01-01

Bifunctional DNA alkylating agents form a diverse assortment of covalent DNA interstrand crosslinked (ICL) structures that are potent cytotoxins. Since it is implausible that cells could possess distinct DNA repair systems for each individual ICL, it is believed that common structural and dynamic features of ICL damage are recognized, rather than specific structural characteristics of each cross-linking agent. Investigation of the structural and dynamic properties of ICLs that might be important for recognition has been complicated by heterogeneous incorporation of these lesions into DNA. To address this problem we have synthesized and characterized several homogenous ICL-DNAs containing site–specific staggered N4-cytosine-ethyl-N4-cytosine crosslinks. Staggered crosslinks were introduced in two ways: in a manner that preserves the overall structure of B-form duplex DNA, and in a manner that highly distorts the DNA structure, with the goal of understanding how structural and dynamic properties of diverse ICL duplexes might flag these sites for repair. Measurements of base pair opening dynamics in the B-form ICL duplex by 1H NMR linewidth or imino proton solvent exchange showed that the guanine base opposite to the crosslinked cytosine opened at least an order of magnitude more slowly than when in a control matched normal duplex. To a lesser degree, the B-form ICL also induced a decrease in base pair opening dynamics that extended from the site of the crosslink to adjacent base pairs. In contrast, the non-B-form ICL showed extensive conformational dynamics at the site of the cross link, which extended over the entire DNA sequence. Since DNA duplexes containing the B-form and non-B-form ICL crosslinks have both been shown to be incised when incubated in mammalian whole cell extracts, while a matched normal duplex is not, we conclude that intrinsic DNA dynamics is not a requirement for specific damage incision of these ICLs. Instead, we propose a general model where destabilized ICL-duplexes serve to energetically facilitate binding of DNA repair factors that must induce bubbles or other distortions in the duplex. However, the essential requirement for incision is an immobile Y-junction where the repair factors are stably bound at the site of the ICL, and the two DNA strands are unpaired. PMID:21174443

Dynamics of competitive systems with a single common limiting factor.

PubMed

Kon, Ryusuke

2015-02-01

The concept of limiting factors (or regulating factors) succeeded in formulating the well-known principle of competitive exclusion. This paper shows that the concept of limiting factors is helpful not only to formulate the competitive exclusion principle, but also to obtain other ecological insights. To this end, by focusing on a specific community structure, we study the dynamics of Kolmogorov equations and show that it is possible to derive an ecologically insightful result only from the information about interactions between species and limiting factors. Furthermore, we find that the derived result is a generalization of the preceding work by Shigesada, Kawasaki, and Teramoto (1984), who examined a certain Lotka-Volterra equation in a different context.

Dynamics of Block Copolymer Nanocomposites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mochrie, Simon G. J.

2014-09-09

A detailed study of the dynamics of cadmium sulfide nanoparticles suspended in polystyrene homopolymer matrices was carried out using X-ray photon correlation spectroscopy for temperatures between 120 and 180 °C. For low molecular weight polystyrene homopolymers, the observed dynamics show a crossover from diffusive to hyper-diffusive behavior with decreasing temperatures. For higher molecular weight polystyrene, the nanoparticle dynamics appear hyper-diffusive at all temperatures studied. The relaxation time and characteristic velocity determined from the measured hyper-diffusive dynamics reveal that the activation energy and underlying forces determined are on the order of 2.14 × 10-19 J and 87 pN, respectively. We alsomore » carried out a detailed X-ray scattering study of the static and dynamic behavior of a styrene– isoprene diblock copolymer melt with a styrene volume fraction of 0.3468. At 115 and 120 °C, we observe splitting of the principal Bragg peak, which we attribute to phase coexistence of hexagonal cylindrical and cubic double- gyroid structure. In the disordered phase, above 130 °C, we have characterized the dynamics of composition fluctuations via X-ray photon correlation spectroscopy. Near the peak of the static structure factor, these fluctuations show stretched-exponential relaxations, characterized by a stretching exponent of about 0.36 for a range of temperatures immediately above the MST. The corresponding characteristic relaxation times vary exponentially with temperature, changing by a factor of 2 for each 2 °C change in temperature. At low wavevectors, the measured relaxations are diffusive with relaxation times that change by a factor of 2 for each 8 °C change in temperature.« less

Climate effects and feedback structure determining weed population dynamics in a long-term experiment.

PubMed

Lima, Mauricio; Navarrete, Luis; González-Andujar, José Luis

2012-01-01

Pest control is one of the areas in which population dynamic theory has been successfully applied to solve practical problems. However, the links between population dynamic theory and model construction have been less emphasized in the management and control of weed populations. Most management models of weed population dynamics have emphasized the role of the endogenous process, but the role of exogenous variables such as climate have been ignored in the study of weed populations and their management. Here, we use long-term data (22 years) on two annual weed species from a locality in Central Spain to determine the importance of endogenous and exogenous processes (local and large-scale climate factors). Our modeling study determined two different feedback structures and climate effects in the two weed species analyzed. While Descurainia sophia exhibited a second-order feedback and low climate influence, Veronica hederifolia was characterized by a first-order feedback structure and important effects from temperature and rainfall. Our results strongly suggest the importance of theoretical population dynamics in understanding plant population systems. Moreover, the use of this approach, discerning between the effect of exogenous and endogenous factors, can be fundamental to applying weed management practices in agricultural systems and to controlling invasive weedy species. This is a radical change from most approaches currently used to guide weed and invasive weedy species managements.

Climate Effects and Feedback Structure Determining Weed Population Dynamics in a Long-Term Experiment

PubMed Central

Lima, Mauricio; Navarrete, Luis; González-Andujar, José Luis

2012-01-01

Pest control is one of the areas in which population dynamic theory has been successfully applied to solve practical problems. However, the links between population dynamic theory and model construction have been less emphasized in the management and control of weed populations. Most management models of weed population dynamics have emphasized the role of the endogenous process, but the role of exogenous variables such as climate have been ignored in the study of weed populations and their management. Here, we use long-term data (22 years) on two annual weed species from a locality in Central Spain to determine the importance of endogenous and exogenous processes (local and large-scale climate factors). Our modeling study determined two different feedback structures and climate effects in the two weed species analyzed. While Descurainia sophia exhibited a second-order feedback and low climate influence, Veronica hederifolia was characterized by a first-order feedback structure and important effects from temperature and rainfall. Our results strongly suggest the importance of theoretical population dynamics in understanding plant population systems. Moreover, the use of this approach, discerning between the effect of exogenous and endogenous factors, can be fundamental to applying weed management practices in agricultural systems and to controlling invasive weedy species. This is a radical change from most approaches currently used to guide weed and invasive weedy species managements. PMID:22272362

Microfocus diffraction from different regions of a protein crystal: structural variations and unit-cell polymorphism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Michael C.; Cascio, Duilio; Yeates, Todd O.

Real macromolecular crystals can be non-ideal in a myriad of ways. This often creates challenges for structure determination, while also offering opportunities for greater insight into the crystalline state and the dynamic behavior of macromolecules. To evaluate whether different parts of a single crystal of a dynamic protein, EutL, might be informative about crystal and protein polymorphism, a microfocus X-ray synchrotron beam was used to collect a series of 18 separate data sets from non-overlapping regions of the same crystal specimen. A principal component analysis (PCA) approach was employed to compare the structure factors and unit cells across the datamore » sets, and it was found that the 18 data sets separated into two distinct groups, with largeRvalues (in the 40% range) and significant unit-cell variations between the members of the two groups. This categorization mapped the different data-set types to distinct regions of the crystal specimen. Atomic models of EutL were then refined against two different data sets obtained by separately merging data from the two distinct groups. A comparison of the two resulting models revealed minor but discernable differences in certain segments of the protein structure, and regions of higher deviation were found to correlate with regions where larger dynamic motions were predicted to occur by normal-mode molecular-dynamics simulations. The findings emphasize that large spatially dependent variations may be present across individual macromolecular crystals. This information can be uncovered by simultaneous analysis of multiple partial data sets and can be exploited to reveal new insights about protein dynamics, while also improving the accuracy of the structure-factor data ultimately obtained in X-ray diffraction experiments.« less

Replace-approximation method for ambiguous solutions in factor analysis of ultrasonic hepatic perfusion

NASA Astrophysics Data System (ADS)

Zhang, Ji; Ding, Mingyue; Yuchi, Ming; Hou, Wenguang; Ye, Huashan; Qiu, Wu

2010-03-01

Factor analysis is an efficient technique to the analysis of dynamic structures in medical image sequences and recently has been used in contrast-enhanced ultrasound (CEUS) of hepatic perfusion. Time-intensity curves (TICs) extracted by factor analysis can provide much more diagnostic information for radiologists and improve the diagnostic rate of focal liver lesions (FLLs). However, one of the major drawbacks of factor analysis of dynamic structures (FADS) is nonuniqueness of the result when only the non-negativity criterion is used. In this paper, we propose a new method of replace-approximation based on apex-seeking for ambiguous FADS solutions. Due to a partial overlap of different structures, factor curves are assumed to be approximately replaced by the curves existing in medical image sequences. Therefore, how to find optimal curves is the key point of the technique. No matter how many structures are assumed, our method always starts to seek apexes from one-dimensional space where the original high-dimensional data is mapped. By finding two stable apexes from one dimensional space, the method can ascertain the third one. The process can be continued until all structures are found. This technique were tested on two phantoms of blood perfusion and compared to the two variants of apex-seeking method. The results showed that the technique outperformed two variants in comparison of region of interest measurements from phantom data. It can be applied to the estimation of TICs derived from CEUS images and separation of different physiological regions in hepatic perfusion.

The Role of Protein Loops and Linkers in Conformational Dynamics and Allostery.

PubMed

Papaleo, Elena; Saladino, Giorgio; Lambrughi, Matteo; Lindorff-Larsen, Kresten; Gervasio, Francesco Luigi; Nussinov, Ruth

2016-06-08

Proteins are dynamic entities that undergo a plethora of conformational changes that may take place on a wide range of time scales. These changes can be as small as the rotation of one or a few side-chain dihedral angles or involve concerted motions in larger portions of the three-dimensional structure; both kinds of motions can be important for biological function and allostery. It is becoming increasingly evident that "connector regions" are important components of the dynamic personality of protein structures. These regions may be either disordered loops, i.e., poorly structured regions connecting secondary structural elements, or linkers that connect entire protein domains. Experimental and computational studies have, however, revealed that these regions are not mere connectors, and their role in allostery and conformational changes has been emerging in the last few decades. Here we provide a detailed overview of the structural properties and classification of loops and linkers, as well as a discussion of the main computational methods employed to investigate their function and dynamical properties. We also describe their importance for protein dynamics and allostery using as examples key proteins in cellular biology and human diseases such as kinases, ubiquitinating enzymes, and transcription factors.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics.

PubMed

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

NASA Astrophysics Data System (ADS)

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-01

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

High-Resolution Lithosphere Viscosity and Dynamics Revealed by Magnetotelluric Imaging

NASA Astrophysics Data System (ADS)

Liu, L.; Hasterok, D. P.

2016-12-01

An accurate viscosity structure is critical to truthfully modeling continental lithosphere dynamics, especially at spatial scales of <200 km where active tectonic deformation and volcanism occur. However, the effective viscosity structure of the lithosphere remains a key challenge in geodynamics due to the intimate involvement of viscosity with time and its dependence on many factors including strain rate, plastic failure, composition, and grain size. Current efforts on inferring the detailed lithosphere viscosity structure are sparse and large uncertainties and discrepancies still exist. Here we report an attempt to infer the effective lithospheric viscosity from a high-resolution magnetotelluric (MT) survey across the western United States. The high sensitivity of MT fields to the presence of electrically conductive fluids makes it a promising proxy for determining mechanical strength variations throughout the lithosphere. We demonstrate how a viscosity structure, approximated from electrical resistivity, results in a geodynamic model that successfully predicts short-wavelength surface topography, lithospheric deformation, and mantle upwelling beneath recent volcanism. The results indicate that lithosphere viscosity structure rather than the buoyancy structure is the dominant controlling factor for short-wavelength topography and intra-plate deformation in tectonically active regions. We further show that this viscosity is consistent with and more effective than that derived from laboratory-based rheology. We therefore propose that MT imaging provides a practical observational constraint for quantifying the dynamic evolution of the continental lithosphere.

Odd–even structural sensitivity on dynamics in network-forming ionic liquids

DOE PAGES

Yang, Ke; Cai, Zhikun; Tyagi, Madhusudan; ...

2016-04-13

Understanding structural sensitivity on properties of materials is an important step toward the rational design of materials. As a compelling case of sensitive structure-property relationship, an odd-even effect refers to the alternating trend of physical or chemical properties on odd/even number of repeating structural units. In crystalline or semi-crystalline materials, such odd-even variations of macroscopic properties emerge as manifestations of differences in the periodic packing patterns of molecules. Therefore, due to the lack of long-range order, such odd-even phenomenon is not expected in liquids. Herein, we report the discovery of a remarkable odd-even effect of the dynamical properties in themore » liquid phase, which challenges the traditional periodic packing explanations. In a class of network-forming ionic liquid (NIL), using incoherent quasi-elastic neutron scattering measurements, we measured the dynamical properties including the diffusion coefficient and the rotational relaxation time. These dynamical properties showed pronounced alternating trends with increased number of methylene (–CH 2– ) groups in the backbone. Meanwhile, the structure factor S(Q) showed no long-range periodic packing of molecules, while the pair distribution function g(r) revealed subtle differences in the local molecular morphology. As a result, the observed dynamical odd-even phenomenon in liquids showed that profound dynamical changes originate from subtle local structural differences.« less

Behavior of plywood and fiberglass steel composite tube structures subjected to impact loading

NASA Astrophysics Data System (ADS)

Armaghani, Seyamend Bilind

Paratransit buses are custom built as the major vehicle manufacturer produces the custom built passenger cage installed on the chassis for the Paratransit bus. In order for these Paratransit bus members to be sufficient, they have to be evaluated for crashworthiness and energy absorption. This has prompted Florida Department of Transportation (FDOT) to fund research for the safety evaluation of Paratransit busses consisting of crash and safety analysis. There has been a large body of research done on steel subjected to static loads, but more research is needed for steel applied under dynamic loading and high speeds in order to improve crashworthiness in events such as rollovers and side impacts. Bare steel Hollow Structural Section (HSS) tubing are used a lot as structural members of Paratransit buses because of their lightness and progressive buckling under loading. The research will be conducted on quantifying the tubing's behavior under bending by conducting static three point bending and impact loading tests. In addition to the bare tubing, plywood and fiberglass composites are investigated because they are both strong and lightweight and their behavior under dynamic loading hasn't been quantified. As a result, the main purpose of this research is to quantify the differences between the dynamic and static behavior of plywood steel composite and fiberglass steel composite tubing and compare these findings with those of bare steel tubing. The differences will be quantified using detailed and thorough experiments that will examine the composites behavior under both static and dynamic loading. These tests will determine if there are any advantages of using the composite materials and thus allow for recommendations to be made to the FDOT with the goal of improving the safety of Paratransit busses. Tensile tests were conducted to determine the material properties of the tested specimens. Before the static and dynamic experiments are run to investigate the differences between static and dynamic behavior, Preliminary three point bending testing was conducted to determine the parameters for the final experiments. Static bending testing was conducted on the bare, plywood composite, and fiberglass composite steel tubing. The point of these experiments was to produce a Moment vs. Rotation plot to determine the specimens' maximum moments and their associated rotation, as that is when the steel buckles and fails. The dynamic three point bending experiments were conducted using the impact loading apparatus and had the same purpose as the static experiments. For both static and dynamic experiments, the performances of the different types of specimens were compared based upon their Moment vs. Rotation plots. This will determine the effect that the composite has on the rotation and maximum moment at which the tubing fails. After conducting these experiments, amplification factors were established for each specimen by comparing the maximum moment and their associated rotation between static and dynamic testing. lambda was calculated to quantify the ratio between the static and dynamic maximum moments. beta was used to quantify the ratio between the rotation needed to produce the maximum moment between static and dynamic events. A small amplification factor denotes that material performs well under impact loading and the material doesn't experience dramatic change in behavior during dynamic events. Amplification factors were compared between the bare, plywood, and fiberglass composite steel tubing in order to evaluate the performance of the composites. After comparing the amplification factors of the different types of tubing, recommendations can be made. Fiberglass and plywood composite were shown to be valuable because it decreased the effect of dynamic forces as beta was reduced by a factor of 2 in comparison to bare tubing. Based upon the amplification factors, it was recommended to use 14 gauge fiberglass composite tubing as Paratransit bus structural members because it was affected the least by dynamic loading.

Nonlinear Optical Properties and Subpicosecond Dynamics of Excitons and Electron-Hole Plasmas in Multiple Quantum Well Structures.

DTIC Science & Technology

1987-12-01

estimated from 10 S Ee 0.916 O(Pe) (7)rs Vel / y 7 where ve is the valley degeneracy factor, and $ is an anisotropy factor 10 1/6 sin- [(I Pe)l 124O...nergy, an potential, (2V,), have been deduced from the bro adening parameters of the jt structure The growth parameters with n-i p-i 498 having

Structure and Entanglement Factors on Dynamics of Polymer-Grafted Nanoparticles

DOE PAGES

Liu, Siqi; Senses, Erkan; Jiao, Yang; ...

2016-04-15

Nanoparticles functionalized with long polymer chains at low graft density are interesting systems to study structure–dynamic relationships in polymer nanocomposites since they are shown to aggregate into strings in both solution and melts and also into spheres and branched aggregates in the presence of free polymer chains. Our work investigates structure and entanglement effects in composites of polystyrene-grafted iron oxide nanoparticles by measuring particle relaxations using X-ray photon correlation spectroscopy. And for particles within highly ordered strings and aggregated systems, they experience a dynamically heterogeneous environment displaying hyperdiffusive relaxation commonly observed in jammed soft glassy systems. Furthermore, particle dynamics ismore » diffusive for branched aggregated structures which could be caused by less penetration of long matrix chains into brushes. These results suggest that particle motion is dictated by the strong interactions of chains grafted at low density with the host matrix polymer.« less

Self-Healing Nanocomposite Hydrogel with Well-Controlled Dynamic Mechanics

NASA Astrophysics Data System (ADS)

Li, Qiaochu; Mishra, Sumeet; Chen, Pangkuan; Tracy, Joseph; Holten-Andersen, Niels

Network dynamics is a crucial factor that determines the macroscopic self-healing rate and efficiency in polymeric hydrogel materials, yet its controllability is seldom studied in most reported self-healing hydrogel systems. Inspired by mussel's adhesion chemistry, we developed a novel approach to assemble inorganic nanoparticles and catechol-decorated PEG polymer into a hydrogel network. When utilized as reversible polymer-particle crosslinks, catechol-metal coordination bonds yield a unique gel network with dynamic mechanics controlled directly by interfacial crosslink structure. Taking advantage of this structure-property relationship at polymer-particle interfaces, we next designed a hierarchically structured hybrid gel with two distinct relaxation timescales. By tuning the relative contribution of the two hierarchical relaxation modes, we are able to finely control the gel's dynamic mechanical behavior from a viscoelastic fluid to a stiff solid, yet preserving its fast self-healing property without the need for external stimuli.

Algorithms and software for nonlinear structural dynamics

NASA Technical Reports Server (NTRS)

Belytschko, Ted; Gilbertsen, Noreen D.; Neal, Mark O.

1989-01-01

The objective of this research is to develop efficient methods for explicit time integration in nonlinear structural dynamics for computers which utilize both concurrency and vectorization. As a framework for these studies, the program WHAMS, which is described in Explicit Algorithms for the Nonlinear Dynamics of Shells (T. Belytschko, J. I. Lin, and C.-S. Tsay, Computer Methods in Applied Mechanics and Engineering, Vol. 42, 1984, pp 225 to 251), is used. There are two factors which make the development of efficient concurrent explicit time integration programs a challenge in a structural dynamics program: (1) the need for a variety of element types, which complicates the scheduling-allocation problem; and (2) the need for different time steps in different parts of the mesh, which is here called mixed delta t integration, so that a few stiff elements do not reduce the time steps throughout the mesh.

Temperature-Dependent Conformational Properties of Human Neuronal Calcium Sensor-1 Protein Revealed by All-Atom Simulations.

PubMed

Zhu, Yuzhen; Ma, Buyong; Qi, Ruxi; Nussinov, Ruth; Zhang, Qingwen

2016-04-14

Neuronal calcium sensor-1 (NCS-1) protein has orthologues from Saccharomyces cerevisiae to human with highly conserved amino acid sequences. NCS-1 is an important factor controlling the animal's response to temperature change. This leads us to investigate the temperature effects on the conformational dynamics of human NCS-1 at 310 and 316 K by all-atom molecular dynamics (MD) simulations and dynamic community network analysis. Four independent 500 ns MD simulations show that secondary structure content at 316 K is similar to that at 310 K, whereas the global protein structure is expanded. Loop 3 (L3) adopts an extended state occuping the hydrophobic crevice, and the number of suboptimal communication paths between residue D176 and V190 is reduced at 316 K. The dynamic community network analysis suggests that the interdomain correlation is weakened, and the intradomain coupling is strengthened at 316 K. The elevated temperature reduces the number of the salt bridges, especially in C-domain. This study suggests that the elevated temperature affects the conformational dynamics of human NCS-1 protein. Comparison of the structural dynamics of R102Q mutant and Δ176-190 truncated NCS-1 suggests that the structural and dynamical response of NCS-1 protein to elevated temperature may be one of its intrinsic functional properties.

Individual movement behavior, matrix heterogeneity, and the dynamics of spatially structured populations.

PubMed

Revilla, Eloy; Wiegand, Thorsten

2008-12-09

The dynamics of spatially structured populations is characterized by within- and between-patch processes. The available theory describes the latter with simple distance-dependent functions that depend on landscape properties such as interpatch distance or patch size. Despite its potential role, we lack a good mechanistic understanding of how the movement of individuals between patches affects the dynamics of these populations. We used the theoretical framework provided by movement ecology to make a direct representation of the processes determining how individuals connect local populations in a spatially structured population of Iberian lynx. Interpatch processes depended on the heterogeneity of the matrix where patches are embedded and the parameters defining individual movement behavior. They were also very sensitive to the dynamic demographic variables limiting the time moving, the within-patch dynamics of available settlement sites (both spatiotemporally heterogeneous) and the response of individuals to the perceived risk while moving. These context-dependent dynamic factors are an inherent part of the movement process, producing connectivities and dispersal kernels whose variability is affected by other demographic processes. Mechanistic representations of interpatch movements, such as the one provided by the movement-ecology framework, permit the dynamic interaction of birth-death processes and individual movement behavior, thus improving our understanding of stochastic spatially structured populations.

Structural evolution and atomic dynamics in Ni-Nb metallic glasses: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Xu, T. D.; Wang, X. D.; Zhang, H.; Cao, Q. P.; Zhang, D. X.; Jiang, J. Z.

2017-10-01

The composition and temperature dependence of static and dynamic structures in NixNb1-x (x = 50-70 at. %) were systematically studied using molecular dynamics with a new-released semi-empirical embedded atom method potential by Mendelev. The calculated pair correlation functions and the structure factor match well with the experimental data, demonstrating the reliability of the potential within relatively wide composition and temperature ranges. The local atomic structures were then characterized by bond angle distributions and Voronoi tessellation methods, demonstrating that the icosahedral ⟨0,0,12,0⟩ is only a small fraction in the liquid state but increases significantly during cooling and becomes dominant at 300 K. The most abundant clusters are identified as ⟨0,0,12,0⟩ and distorted icosahedron ⟨0,2,8,2⟩. The large fraction of these two clusters hints that the relatively good glass forming ability is near the eutectic point. Unlike Cu-Zr alloys, both the self-diffusion coefficient and shear viscosity are insensitive to compositions upon cooling in Ni-Nb alloys. The breakdown of the Stokes-Einstein relation happens at around 1.6Tg (Tg: glass transition temperature). In the amorphous state, the solid and liquid-like atoms can be distinguished based on the Debye-Waller factor ⟨u2⟩. The insensitivity of the dynamic properties of Ni-Nb alloys to compositions may result from the relatively simple solidification process in the phase diagram, in which only one eutectic point exists in the studied composition range.

Identification of the numerical model of FEM in reference to measurements in situ

NASA Astrophysics Data System (ADS)

Jukowski, Michał; Bec, Jarosław; Błazik-Borowa, Ewa

2018-01-01

The paper deals with the verification of various numerical models in relation to the pilot-phase measurements of a rail bridge subjected to dynamic loading. Three types of FEM models were elaborated for this purpose. Static, modal and dynamic analyses were performed. The study consisted of measuring the acceleration values of the structural components of the object at the moment of the train passing. Based on this, FFT analysis was performed, the main natural frequencies of the bridge were determined, the structural damping ratio and the dynamic amplification factor (DAF) were calculated and compared with the standard values. Calculations were made using Autodesk Simulation Multiphysics (Algor).

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

NASA Astrophysics Data System (ADS)

Hudson, Brian D.; George, Ashley R.; Ford, Martyn G.; Livingstone, David J.

1992-04-01

Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.

Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

NASA Astrophysics Data System (ADS)

Harbour, L.; Förster, G. D.; Dharma-wardana, M. W. C.; Lewis, Laurent J.

2018-04-01

The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

Static Tensile and Transient Dynamic Response of Cracked Aluminum Plate Repaired with Composite Patch - Numerical Study

NASA Astrophysics Data System (ADS)

Khalili, S. M. R.; Shariyat, M.; Mokhtari, M.

2014-06-01

In this study, the central cracked aluminum plates repaired with two sided composite patches are investigated numerically for their response to static tensile and transient dynamic loadings. Contour integral method is used to define and evaluate the stress intensity factors at the crack tips. The reinforcement for the composite patches is carbon fibers. The effect of adhesive thickness and patch thickness and configuration in tensile loading case and pre-tension, pre-compression and crack length effect on the evolution of the mode I stress intensity factor (SIF) (KI) of the repaired structure under transient dynamic loading case are examined. The results indicated that KI of the central cracked plate is reduced by 1/10 to 1/2 as a result of the bonded composite patch repair in tensile loading case. The crack length and the pre-loads are more effective in repaired structure in transient dynamic loading case in which, the 100 N pre-compression reduces the maximum KI for about 40 %, and the 100 N pre-tension reduces the maximum KI after loading period, by about 196 %.

Structural Dynamics Control Allosteric Activation of Cytohesin Family Arf GTPase Exchange Factors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malaby, Andrew W.; Das, Sanchaita; Chakravarthy, Srinivas

Membrane dynamic processes including vesicle biogenesis depend on Arf guanosine triphosphatase (GTPase) activation by guanine nucleotide exchange factors (GEFs) containing a catalytic Sec7 domain and a membrane-targeting module such as a pleckstrin homology (PH) domain. The catalytic output of cytohesin family Arf GEFs is controlled by autoinhibitory interactions that impede accessibility of the exchange site in the Sec7 domain. These restraints can be relieved through activator Arf-GTP binding to an allosteric site comprising the PH domain and proximal autoinhibitory elements (Sec7-PH linker and C-terminal helix). Small-angle X-ray scattering and negative-stain electron microscopy were used to investigate the structural organization andmore » conformational dynamics of cytohesin-3 (Grp1) in autoinhibited and active states. The results support a model in which hinge dynamics in the autoinhibited state expose the activator site for Arf-GTP binding, while subsequent C-terminal helix unlatching and repositioning unleash conformational entropy in the Sec7-PH linker to drive exposure of the exchange site.« less

Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Kyle K. G., E-mail: kylesmith@utexas.edu; Rossky, Peter J., E-mail: peter.rossky@austin.utexas.edu; Poulsen, Jens Aage, E-mail: jens72@chem.gu.se

The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm{sup −3}) and (T = 23.0 K, n = 24.61 nm{sup −3}), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm{sup −1}.more » At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm{sup −1} para-hydrogen provides a test case for improved approximations to quantum dynamics.« less

The effects of rigid motions on elastic network model force constants

PubMed Central

Lezon, Timothy R.

2012-01-01

Elastic network models provide an efficient way to quickly calculate protein global dynamics from experimentally determined structures. The model’s single parameter, its force constant, determines the physical extent of equilibrium fluctuations. The values of force constants can be calculated by fitting to experimental data, but the results depend on the type of experimental data used. Here we investigate the differences between calculated values of force constants _t to data from NMR and X-ray structures. We find that X-ray B factors carry the signature of rigid-body motions, to the extent that B factors can be almost entirely accounted for by rigid motions alone. When fitting to more refined anisotropic temperature factors, the contributions of rigid motions are significantly reduced, indicating that the large contribution of rigid motions to B factors is a result of over-fitting. No correlation is found between force constants fit to NMR data and those fit to X-ray data, possibly due to the inability of NMR data to accurately capture protein dynamics. PMID:22228562

Magnetic structure and excitation spectrum of the hyperhoneycomb Kitaev magnet β -Li2IrO3

NASA Astrophysics Data System (ADS)

Ducatman, Samuel; Rousochatzakis, Ioannis; Perkins, Natalia B.

2018-03-01

We present a theoretical study of the static and dynamical properties of the three-dimensional, hyperhoneycomb Kitaev magnet β -Li2IrO3 . We argue that the observed incommensurate order can be understood in terms of a long-wavelength twisting of a nearby commensurate period-3 state, with the same key qualitatively features. The period-3 state shows very different structure when either the Kitaev interaction K or the off-diagonal exchange anisotropy Γ is dominant. A comparison of the associated static spin structure factors with reported scattering experiments in zero and finite fields gives strong evidence that β -Li2IrO3 lies in the regime of dominant Kitaev coupling, and that the Heisenberg exchange J is much weaker than both K and Γ . Our predictions for the magnon excitation spectra, the dynamical spin structure factors, and their polarization dependence provide additional distinctive fingerprints that can be checked experimentally.

Topological ordering in liquid UO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benmore, C. J.; Skinner, L. B.; Lee, B.

2015-12-10

A molecular dynamics model of liquid UO2 that is in good agreement with recent high-energy x-ray diffraction data has been analyzed using the Bhatia–Thornton formalism. A pre-peak appears in the topological structure factor S NN(Q) at Q = 1.85(1)Å-1 which is not present in the more common, element specific Faber–Ziman partial structure factors. A radical Voronoi tessellation of the 3D molecular dynamics model shows the presence of a wide distribution of clusters, consistent with presence of highly mobile oxygen atoms. However, 4-fold Voronoi polyhedra (n 4) are found to dominate the structure and the majority of clusters can be describedmore » by the distribution n 3 ≤ n 4 ≥ n 5. It is argued that an open network of 4-fold Voronoi polyhedra could explain the origin of the pre-peak in S NN(Q) and the topological ordering observed in liquid UO2.« less

Robust dynamics in minimal hybrid models of genetic networks

PubMed Central

Perkins, Theodore J.; Wilds, Roy; Glass, Leon

2010-01-01

Many gene-regulatory networks necessarily display robust dynamics that are insensitive to noise and stable under evolution. We propose that a class of hybrid systems can be used to relate the structure of these networks to their dynamics and provide insight into the origin of robustness. In these systems, the genes are represented by logical functions, and the controlling transcription factor protein molecules are real variables, which are produced and destroyed. As the transcription factor concentrations cross thresholds, they control the production of other transcription factors. We discuss mathematical analysis of these systems and show how the concepts of robustness and minimality can be used to generate putative logical organizations based on observed symbolic sequences. We apply the methods to control of the cell cycle in yeast. PMID:20921006

Robust dynamics in minimal hybrid models of genetic networks.

PubMed

Perkins, Theodore J; Wilds, Roy; Glass, Leon

2010-11-13

Many gene-regulatory networks necessarily display robust dynamics that are insensitive to noise and stable under evolution. We propose that a class of hybrid systems can be used to relate the structure of these networks to their dynamics and provide insight into the origin of robustness. In these systems, the genes are represented by logical functions, and the controlling transcription factor protein molecules are real variables, which are produced and destroyed. As the transcription factor concentrations cross thresholds, they control the production of other transcription factors. We discuss mathematical analysis of these systems and show how the concepts of robustness and minimality can be used to generate putative logical organizations based on observed symbolic sequences. We apply the methods to control of the cell cycle in yeast.

Scaling behavior in the dynamics of citations to scientific journals

NASA Astrophysics Data System (ADS)

Picoli, S., Jr.; Mendes, R. S.; Malacarne, L. C.; Lenzi, E. K.

2006-08-01

We analyze a database comprising the impact factor (citations per recent items published) of scientific journals for a 13-year period (1992 2004). We find that i) the distribution of impact factors follows asymptotic power law behavior, ii) the distribution of annual logarithmic growth rates has an exponential form, and iii) the width of this distribution decays with the impact factor as a power law with exponent β simeq 0.22. The results ii) and iii) are surprising similar to those observed in the growth dynamics of organizations with complex internal structure suggesting the existence of common mechanisms underlying the dynamics of these systems. We propose a general model for such systems, an extension of the simplest model for firm growth, and compare their predictions with our empirical results.

How spatio-temporal habitat connectivity affects amphibian genetic structure.

PubMed

Watts, Alexander G; Schlichting, Peter E; Billerman, Shawn M; Jesmer, Brett R; Micheletti, Steven; Fortin, Marie-Josée; Funk, W Chris; Hapeman, Paul; Muths, Erin; Murphy, Melanie A

2015-01-01

Heterogeneous landscapes and fluctuating environmental conditions can affect species dispersal, population genetics, and genetic structure, yet understanding how biotic and abiotic factors affect population dynamics in a fluctuating environment is critical for species management. We evaluated how spatio-temporal habitat connectivity influences dispersal and genetic structure in a population of boreal chorus frogs (Pseudacris maculata) using a landscape genetics approach. We developed gravity models to assess the contribution of various factors to the observed genetic distance as a measure of functional connectivity. We selected (a) wetland (within-site) and (b) landscape matrix (between-site) characteristics; and (c) wetland connectivity metrics using a unique methodology. Specifically, we developed three networks that quantify wetland connectivity based on: (i) P. maculata dispersal ability, (ii) temporal variation in wetland quality, and (iii) contribution of wetland stepping-stones to frog dispersal. We examined 18 wetlands in Colorado, and quantified 12 microsatellite loci from 322 individual frogs. We found that genetic connectivity was related to topographic complexity, within- and between-wetland differences in moisture, and wetland functional connectivity as contributed by stepping-stone wetlands. Our results highlight the role that dynamic environmental factors have on dispersal-limited species and illustrate how complex asynchronous interactions contribute to the structure of spatially-explicit metapopulations.

Magnon Splitting Induced by Charge Transfer in the Three-Orbital Hubbard Model

NASA Astrophysics Data System (ADS)

Wang, Yao; Huang, Edwin W.; Moritz, Brian; Devereaux, Thomas P.

2018-06-01

Understanding spin excitations and their connection to unconventional superconductivity have remained central issues since the discovery of cuprates. Direct measurement of the dynamical spin structure factor in the parent compounds can provide key information on important interactions relevant in the doped regime, and variations in the magnon dispersion have been linked closely to differences in crystal structure between families of cuprate compounds. Here, we elucidate the relationship between spin excitations and various controlling factors thought to be significant in high-Tc materials by systematically evaluating the dynamical spin structure factor for the three-orbital Hubbard model, revealing differences in the spin dispersion along the Brillouin zone axis and the diagonal. Generally, we find that the absolute energy scale and momentum dependence of the excitations primarily are sensitive to the effective charge-transfer energy, while changes in the on-site Coulomb interactions have little effect on the details of the dispersion. In particular, our result highlights the splitting between spin excitations along the axial and diagonal directions in the Brillouin zone. This splitting decreases with increasing charge-transfer energy and correlates with changes in the apical oxygen position, and general structural variations, for different cuprate families.

Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

DOE PAGES

Borreguero Calvo, Jose M.; Lynch, Vickie E.

2015-11-23

Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulationmore » due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.« less

A Surrogate for Debye-Waller Factors from Dynamic Stokes Shifts

PubMed Central

Zhong, Qin; Johnson, Jerainne; Aamer, Khaled A.; Tyagi, Madhusudan

2011-01-01

We show that the short-time behavior of time-resolved fluorescence Stokes shifts (TRSS) are similar to that of the intermediate scattering function obtained from neutron scattering at q near the peak in the static structure factor for glycerol. This allows us to extract a Debye-Waller (DW) factor analog from TRSS data at times as short as 1 ps in a relatively simple way. Using the time-domain relaxation data obtained by this method we show that DW factors evaluated at times ≥ 40 ps can be directly influenced by α relaxation and thus should be used with caution when evaluating relationships between fast and slow dynamics in glassforming systems. PMID:21701673

The ER in 3D: a multifunctional dynamic membrane network.

PubMed

Friedman, Jonathan R; Voeltz, Gia K

2011-12-01

The endoplasmic reticulum (ER) is a large, singular, membrane-bound organelle that has an elaborate 3D structure with a diversity of structural domains. It contains regions that are flat and cisternal, ones that are highly curved and tubular, and others adapted to form contacts with nearly every other organelle and with the plasma membrane. The 3D structure of the ER is determined by both integral ER membrane proteins and by interactions with the cytoskeleton. In this review, we describe some of the factors that are known to regulate ER structure and discuss how this structural organization and the dynamic nature of the ER membrane network allow it to perform its many different functions. Copyright © 2011 Elsevier Ltd. All rights reserved.

Structural-Vibration-Response Data Analysis

NASA Technical Reports Server (NTRS)

Smith, W. R.; Hechenlaible, R. N.; Perez, R. C.

1983-01-01

Computer program developed as structural-vibration-response data analysis tool for use in dynamic testing of Space Shuttle. Program provides fast and efficient time-domain least-squares curve-fitting procedure for reducing transient response data to obtain structural model frequencies and dampings from free-decay records. Procedure simultaneously identifies frequencies, damping values, and participation factors for noisy multiple-response records.

Dynamic functional connectivity using state-based dynamic community structure: method and application to opioid analgesia.

PubMed

Robinson, Lucy F; Atlas, Lauren Y; Wager, Tor D

2015-03-01

We present a new method, State-based Dynamic Community Structure, that detects time-dependent community structure in networks of brain regions. Most analyses of functional connectivity assume that network behavior is static in time, or differs between task conditions with known timing. Our goal is to determine whether brain network topology remains stationary over time, or if changes in network organization occur at unknown time points. Changes in network organization may be related to shifts in neurological state, such as those associated with learning, drug uptake or experimental conditions. Using a hidden Markov stochastic blockmodel, we define a time-dependent community structure. We apply this approach to data from a functional magnetic resonance imaging experiment examining how contextual factors influence drug-induced analgesia. Results reveal that networks involved in pain, working memory, and emotion show distinct profiles of time-varying connectivity. Copyright © 2014 Elsevier Inc. All rights reserved.

Team dynamics in isolated, confined environments - Saturation divers and high altitude climbers

NASA Technical Reports Server (NTRS)

Kanki, Barbara G.; Gregorich, Steven E.

1992-01-01

The effects of leadership dynamics and social organization factors on team performance under conditions of high altitude climbing and deep sea diving are studied. Teams of two to four members that know each other well and have a relaxed informal team structure with much sharing of responsibilities are found to do better than military teams with more than four members who do not know each other well and have a formal team structure with highly specialized rules. Professionally guided teams with more than four members, a formally defined team structure, and clearly designated role assignments did better than 'club' teams of more than four members with a fairly informal team structure and little role specialization.

Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding.

PubMed

Fuchs, Julian E; Waldner, Birgit J; Huber, Roland G; von Grafenstein, Susanne; Kramer, Christian; Liedl, Klaus R

2015-03-10

Conformational dynamics are central for understanding biomolecular structure and function, since biological macromolecules are inherently flexible at room temperature and in solution. Computational methods are nowadays capable of providing valuable information on the conformational ensembles of biomolecules. However, analysis tools and intuitive metrics that capture dynamic information from in silico generated structural ensembles are limited. In standard work-flows, flexibility in a conformational ensemble is represented through residue-wise root-mean-square fluctuations or B-factors following a global alignment. Consequently, these approaches relying on global alignments discard valuable information on local dynamics. Results inherently depend on global flexibility, residue size, and connectivity. In this study we present a novel approach for capturing positional fluctuations based on multiple local alignments instead of one single global alignment. The method captures local dynamics within a structural ensemble independent of residue type by splitting individual local and global degrees of freedom of protein backbone and side-chains. Dependence on residue type and size in the side-chains is removed via normalization with the B-factors of the isolated residue. As a test case, we demonstrate its application to a molecular dynamics simulation of bovine pancreatic trypsin inhibitor (BPTI) on the millisecond time scale. This allows for illustrating different time scales of backbone and side-chain flexibility. Additionally, we demonstrate the effects of ligand binding on side-chain flexibility of three serine proteases. We expect our new methodology for quantifying local flexibility to be helpful in unraveling local changes in biomolecular dynamics.

Static structure of active Brownian hard disks

NASA Astrophysics Data System (ADS)

de Macedo Biniossek, N.; Löwen, H.; Voigtmann, Th; Smallenburg, F.

2018-02-01

We explore the changes in static structure of a two-dimensional system of active Brownian particles (ABP) with hard-disk interactions, using event-driven Brownian dynamics simulations. In particular, the effect of the self-propulsion velocity and the rotational diffusivity on the orientationally-averaged fluid structure factor is discussed. Typically activity increases structural ordering and generates a structure factor peak at zero wave vector which is a precursor of motility-induced phase separation. Our results provide reference data to test future statistical theories for the fluid structure of active Brownian systems. This manuscript was submitted for the special issue of the Journal of Physics: Condensed Matter associated with the Liquid Matter Conference 2017.

Untangleing the effects of chain rigidity on the structure and dynamics of strongly adsorbed polymer melts

DOE PAGES

Carrillo, Jan-Michael Y.; Cheng, Shiwang; Kumar, Rajeev; ...

2015-06-11

Here, we present a detailed analysis of coarse-grained molecular dynamics simulations of semiflexible polymer melts in contact with a strongly adsorbing substrate. We have characterized the segments in the interfacial layer by counting the number of trains, loops, tails and unadsorbed segments. For more rigid chains, a tail and an adsorbed segment (a train) dominate while loops are more prevalent in more flexible chains. The tails exhibit a non-uniformly stretched conformation akin to the polydispersed pseudobrush envisioned by Guiselin. To probe the dynamics of the segments we computed the layer z-resolved intermediate coherent collective dynamics structure factor, S(q, t, z),more » mean-square displacement of segments, and the 2nd Legendre polynomial of the time-autocorrelation of unit bond vectors, 2[n i(t,z)•n i(0,z)]>. Our results show that segmental dynamics is slower for stiffer chains and there is a strong correlation between the structure and dynamics in the interfacial layer. There is no glassy layer, and the slowing down in dynamics of stiffer chains in the adsorbed region can be attributed to the densification and the more persistent layering of segments.« less

Decoding Corticotropin-Releasing Factor Receptor Type 1 Crystal 
Structures

PubMed Central

Doré, Andrew S.; Bortolato, Andrea; Hollenstein, Kaspar; Cheng, Robert K.Y.; Read, Randy J.; Marshall, Fiona H.

2017-01-01

The structural analysis of class B G protein-coupled receptors (GPCR), cell surface proteins responding to peptide hormones, has until recently been restricted to the extracellular domain (ECD). Cor-ticotropin-releasing factor receptor type 1 (CRF1R) is a class B receptor mediating stress response and also considered a drug target for depression and anxiety. Here we report the crystal structure of the trans-membrane domain of human CRF1R in complex with the small-molecule antagonist CP-376395 in a hex-agonal setting with translational non-crystallographic symmetry. Molecular dynamics and metadynamics simulations on this novel structure and the existing TMD structure for CRF1R provides insight as to how the small molecule ligand gains access to the induced-fit allosteric binding site with implications for the observed selectivity against CRF2R. Furthermore, molecular dynamics simulations performed using a full-length receptor model point to key interactions between the ECD and extracellular loop 3 of the TMD providing insight into the full inactive state of multidomain class B GPCRs. PMID:28183242

Presynaptic Filament Dynamics in Homologous Recombination and DNA Repair

PubMed Central

Liu, Jie; Ehmsen, Kirk T.; Heyer, Wolf-Dietrich; Morrical, Scott W.

2014-01-01

Homologous Recombination (HR) is an essential genome stability mechanism used for high-fidelity repair of DNA double-strand breaks and for the recovery of stalled or collapsed DNA replication forks. The crucial homology search and DNA strand exchange steps of HR are catalyzed by presynaptic filaments—helical filaments of a recombinase enzyme bound to single-stranded DNA. Presynaptic filaments are fundamentally dynamic structures, the assembly, catalytic turnover, and disassembly of which must be closely coordinated with other elements of the DNA recombination, repair, and replication machinery in order for genome maintenance functions to be effective. Here, we review the major dynamic elements controlling the assembly, activity, and disassembly of presynaptic filaments: some intrinsic such as recombinase ATP binding and hydrolytic activities, others extrinsic such as ssDNA-binding proteins, mediator proteins, and DNA motor proteins. We examine dynamic behavior on multiple levels, including atomic- and filament-level structural changes associated with ATP binding and hydrolysis as evidenced in crystal structures, as well as subunit binding and dissociation events driven by intrinsic and extrinsic factors. We examine the biochemical properties of recombination proteins from four model systems (T4 phage, E. coli, S. cerevisiae, and H. sapiens), demonstrating how their properties are tailored for the context-specific requirements in these diverse species. We propose that the presynaptic filament has evolved to rely on multiple external factors for increased multi-level regulation of HR processes in genomes with greater structural and sequence complexity. PMID:21599536

Roton Excitations and the Fluid-Solid Phase Transition in Superfluid 2D Yukawa Bosons

NASA Astrophysics Data System (ADS)

Molinelli, S.; Galli, D. E.; Reatto, L.; Motta, M.

2016-10-01

We compute several ground-state properties and the dynamical structure factor of a zero-temperature system of Bosons interacting with the 2D screened Coulomb (2D-SC) potential. We resort to the exact shadow path integral ground state (SPIGS) quantum Monte Carlo method to compute the imaginary-time correlation function of the model, and to the genetic algorithm via falsification of theories (GIFT) to retrieve the dynamical structure factor. We provide a detailed comparison of ground-state properties and collective excitations of 2D-SC and ^4He atoms. The roton energy of the 2D-SC system is an increasing function of density, and not a decreasing one as in ^4He. This result is in contrast with the view that the roton is the soft mode of the fluid-solid transition. We uncover a remarkable quasi-universality of backflow and of other properties when expressed in terms of the amount of short-range order as quantified by the height of the first peak of the static structure factor.

The role of pre-oedipal and oedipal factors in psychic life.

PubMed

Kancyper, Luis

2006-02-01

The Oedipus complex, a basic concept in Freudian theory, is an essential factor in the constitution of the human subject. It plays a key role in the structuring of the personality and in the orientation of desire. It is the oedipal triangular structure that precedes the pre-oedipal situation (in a logical, not chronological, order), and not vice versa. The oedipal structure exists before the infant's biological birth. It is present in the parents' desires and identifications, which inexorably fall upon each subject. That is why the author believes that it is necessary to leave behind a solipsistic reading of the nuclear complex of neuroses--a reading that is based solely on Oedipus's drive nucleus--and take a joint and comprehensive view of Laius's and Jocasta's histories and traumatic experiences, which were invested in their son. Among these three vertices, a dynamic set of forces emerges whereby a basic, original unconscious field phantasy is created that bears a unique narrative and an invisible and hermetic web made of passions and beliefs, scandals and secrets. This phantasy gives shape to an unrepeatable oedipal structure in each subject, a structure that articulates with the effects of the narcissistic and fraternal dynamic and may determine the subject's fate. This paper develops the following issues: 1) Oedipus, victimizer or victim?; 2) the generational confrontation as dynamic field; and 3) neuroses with a preponderance of dualistic relationships.

Insights from the docking and molecular dynamics simulation of the Phosphopantetheinyl transferase (PptT) structural model from Mycobacterium tuberculosis.

PubMed

Rohini, Karunakaran; Srikumar, Padmalayam Sadanandan

2013-01-01

A great challenge is posed to the treatment of tuberculosis due to the evolution of multidrug-resistant (MDR) and extensively drugresistant (XDR) strains of Mycobacterium tuberculosis in recent times. The complex cell envelope of the bacterium contains unusual structures of lipids which protects the bacterium from host enzymes and escape immune response. To overcome the drug resistance, targeting "drug targets" which have a critical role in growth and virulence factor is a novel approach for better tuberculosis treatment. The enzyme Phosphopantetheinyl transferase (PptT) is an attractive drug target as it is primarily involved in post translational modification of various types-I polyketide synthases and assembly of mycobactin, which is required for lipid virulence factors. Our in silico studies reported that the structural model of M.tuberculosis PptT characterizes the structure-function activity. The refinement of the model was carried out with molecular dynamics simulations and was analyzed with root mean square deviation (RMSD), and radius of gyration (Rg). This confirmed the structural behavior of PptT in dynamic system. Molecular docking with substrate coenzyme A (CoA) identified the binding pocket and key residues His93, Asp114 and Arg169 involved in PptT-CoA binding. In conclusion, our results show that the M.tuberculosis PptT model and critical CoA binding pocket initiate the inhibitor design of PptT towards tuberculosis treatment.

Linking Structural Equation Modelling with Bayesian Network and Coastal Phytoplankton Dynamics in Bohai Bay

NASA Astrophysics Data System (ADS)

Chu, Jiangtao; Yang, Yue

2018-06-01

Bayesian networks (BN) have many advantages over other methods in ecological modelling and have become an increasingly popular modelling tool. However, BN are flawed in regard to building models based on inadequate existing knowledge. To overcome this limitation, we propose a new method that links BN with structural equation modelling (SEM). In this method, SEM is used to improve the model structure for BN. This method was used to simulate coastal phytoplankton dynamics in Bohai Bay. We demonstrate that this hybrid approach minimizes the need for expert elicitation, generates more reasonable structures for BN models and increases the BN model's accuracy and reliability. These results suggest that the inclusion of SEM for testing and verifying the theoretical structure during the initial construction stage improves the effectiveness of BN models, especially for complex eco-environment systems. The results also demonstrate that in Bohai Bay, while phytoplankton biomass has the greatest influence on phytoplankton dynamics, the impact of nutrients on phytoplankton dynamics is larger than the influence of the physical environment in summer. Furthermore, despite the Redfield ratio indicating that phosphorus should be the primary nutrient limiting factor, our results indicate that silicate plays the most important role in regulating phytoplankton dynamics in Bohai Bay.

Long-term changes after brief dynamic psychotherapy: symptomatic versus dynamic assessments.

PubMed

Høglend, P; Sørlie, T; Sørbye, O; Heyerdahl, O; Amlo, S

1992-08-01

Dynamic change in psychotherapy, as measured by theory-related or mode-specific instruments, have been criticized for being too intercorrelated with symptomatic change measures. In this study, long-term changes after brief dynamic psychotherapy were studied in 45 moderately disturbed neurotic patients by a reliable outcome battery. The factor structure of all the change variables suggested that they tapped 2 distinct and stable sources of variance: dynamic and symptomatic change. The categories of overall dynamic change were different from categories of change on the Global Assessment Scale. A small systematic difference was found between the categories of overall dynamic change and the categories of target complaints change also, due to false solutions of dynamic conflicts.

Molecular Dynamics Approach in Designing Thermostable Aspergillus niger Xylanase

NASA Astrophysics Data System (ADS)

Malau, N. D.; Sianturi, M.

2017-03-01

Molecular dynamics methods we have applied as a tool in designing thermostable Aspergillus niger Xylanase, by examining Root Mean Square Deviation (RMSD) and The Stability of the Secondary Structure of enzymes structure at its optimum temperature and compare with its high temperature behavior. As RMSD represents structural fluctuation at a particular temperature, a better understanding of this factor will suggest approaches to bioengineer these enzymes to enhance their thermostability. In this work molecular dynamic simulations of Aspergillus niger xylanase (ANX) have been carried at 400K (optimum catalytic temperature) for 2.5 ns and 500K (ANX reported inactive temperature) for 2.5 ns. Analysis have shown that the Root Mean Square Deviation (RMSD) significant increase at higher temperatures compared at optimum temperature and some of the secondary structures of ANX that have been damaged at high temperature. Structural analysis revealed that the fluctuations of the α-helix and β-sheet regions are larger at higher temperatures compared to the fluctuations at optimum temperature.

Structure and dynamics of mica-confined films of [C10C1Pyrr][NTf2] ionic liquid

NASA Astrophysics Data System (ADS)

Freitas, Adilson Alves de; Shimizu, Karina; Smith, Alexander M.; Perkin, Susan; Canongia Lopes, José Nuno

2018-05-01

The structure of the ionic liquid 1-decyl-1-methylpyrrolidinium bis[(trifluoromethane)sulfonyl]imide, [C10C1Pyrr][NTf2], has been probed using Molecular Dynamics (MD) simulations. The simulations endeavour to model the behaviour of the ionic liquid in bulk isotropic conditions and also at interfaces and in confinement. The MD results have been confronted and validated with scattering and surface force experiments reported in the literature. The calculated structure factors, distribution functions, and density profiles were able to provide molecular and mechanistic insights into the properties of these long chain ionic liquids under different conditions, in particular those that lead to the formation of multi-layered ionic liquid films in confinement. Other properties inaccessible to experiment such as in-plane structures and relaxation rates within the films have also been analysed. Overall the work contributes structural and dynamic information relevant to many applications of ionic liquids with long alkyl chains, ranging from nanoparticle synthesis to lubrication.

Kentucky geotechnical database.

DOT National Transportation Integrated Search

2005-03-01

Development of a comprehensive dynamic, geotechnical database is described. Computer software selected to program the client/server application in windows environment, components and structure of the geotechnical database, and primary factors cons...

Lattice dynamics of the rare-earth element samarium

NASA Astrophysics Data System (ADS)

Bauder, Olga; Piekarz, Przemysław; Barla, Alessandro; Sergueev, Ilya; Rüffer, Rudolf; ŁaŻewski, Jan; Baumbach, Tilo; Parlinski, Krzysztof; Stankov, Svetoslav

2013-12-01

The lattice dynamics of samarium is determined by in situ low-temperature nuclear inelastic scattering on a single crystalline (0001)Sm film, a polycrystalline Sm foil, and by first-principles theory. The ab initio calculated phonon dispersion relations and phonon density of states for the Sm-type structure and the double hexagonal-close-packed (dhcp) lattice, characteristic for light lanthanides, are compared. The dhcp unit cell, which is a factor of 2.24 smaller in height, exhibits more pronounced vibrational anisotropy in comparison to the Sm-type structure. The analysis reveals a minor influence of the spin-orbit coupling in the Sm atom on the lattice dynamics. A broadening of the longitudinal peak, not found in the calculations, suggests the influence of electron correlations on lattice dynamics in metallic samarium.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tanzi, Luana; Ramondo, Fabio, E-mail: fabio.ramondo@univaq.it; Caminiti, Ruggero

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations andmore » anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.« less

X-Ray Thomson Scattering Without the Chihara Decomposition

NASA Astrophysics Data System (ADS)

Magyar, Rudolph; Baczewski, Andrew; Shulenburger, Luke; Hansen, Stephanie B.; Desjarlais, Michael P.; Sandia National Laboratories Collaboration

X-Ray Thomson Scattering is an important experimental technique used in dynamic compression experiments to measure the properties of warm dense matter. The fundamental property probed in these experiments is the electronic dynamic structure factor that is typically modeled using an empirical three-term decomposition (Chihara, J. Phys. F, 1987). One of the crucial assumptions of this decomposition is that the system's electrons can be either classified as bound to ions or free. This decomposition may not be accurate for materials in the warm dense regime. We present unambiguous first principles calculations of the dynamic structure factor independent of the Chihara decomposition that can be used to benchmark these assumptions. Results are generated using a finite-temperature real-time time-dependent density functional theory applied for the first time in these conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.

Anaplasma marginale superinfection attributable to pathogen strains with distinct genomic backgrounds.

USDA-ARS?s Scientific Manuscript database

Microbial strain structure is dynamic over space and time; shifts in pathogen strain structure result in changing patterns of disease. The scale of change in space and time differs markedly among pathogens depending on multiple factors including pathogen-specific mechanisms of genetic change and the...

An ignition key for atomic-scale engines

NASA Astrophysics Data System (ADS)

Dundas, Daniel; Cunningham, Brian; Buchanan, Claire; Terasawa, Asako; Paxton, Anthony T.; Todorov, Tchavdar N.

2012-10-01

A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational atomic motion with a large gain in kinetic energy. The activation exploits sharp features in the electronic structure, and constitutes, in effect, an ignition key for atomic-scale motors. A controlling factor for the effect is the non-equilibrium dynamical response matrix for small-amplitude atomic motion under current. This matrix can be found from the steady-state electronic structure by a simpler static calculation, providing a way to detect the likely appearance, or otherwise, of non-conservative dynamics, in advance of real-time modelling.

Using Dynamic Risk and Protective Factors to Predict Inpatient Aggression: Reliability and Validity of START Assessments

PubMed Central

Desmarais, Sarah L.; Nicholls, Tonia L.; Wilson, Catherine M.; Brink, Johann

2012-01-01

The Short-Term Assessment of Risk and Treatability (START) is a relatively new structured professional judgment guide for the assessment and management of short-term risks associated with mental, substance use, and personality disorders. The scheme may be distinguished from other violence risk instruments because of its inclusion of 20 dynamic factors that are rated in terms of both vulnerability and strength. This study examined the reliability and validity of START assessments in predicting inpatient aggression. Research assistants completed START assessments for 120 male forensic psychiatric patients through review of hospital files. They additionally completed Historical-Clinical-Risk Management – 20 (HCR-20) and the Hare Psychopathy Checklist: Screening Version (PCL:SV) assessments. Outcome data was coded from hospital files for a 12-month follow-up period using the Overt Aggression Scale (OAS). START assessments evidenced excellent interrater reliability and demonstrated both predictive and incremental validity over the HCR-20 Historical subscale scores and PCL:SV total scores. Overall, results support the reliability and validity of START assessments, and use of the structured professional judgment approach more broadly, as well as the value of using dynamic risk and protective factors to assess violence risk. PMID:22250595

Characterizing the astrophysical S factor for 12C+12C fusion with wave-packet dynamics

NASA Astrophysics Data System (ADS)

Diaz-Torres, Alexis; Wiescher, Michael

2018-05-01

A quantitative study of the astrophysically important subbarrier fusion of 12C+12C is presented. Low-energy collisions are described in the body-fixed reference frame using wave-packet dynamics within a nuclear molecular picture. A collective Hamiltonian drives the time propagation of the wave packet through the collective potential-energy landscape. The fusion imaginary potential for specific dinuclear configurations is crucial for understanding the appearance of resonances in the fusion cross section. The theoretical subbarrier fusion cross sections explain some observed resonant structures in the astrophysical S factor. These cross sections monotonically decline towards stellar energies. The structures in the data that are not explained are possibly due to cluster effects in the nuclear molecule, which need to be included in the present approach.

The dynamics of fresh fruit and vegetable pricing in the supermarket channel.

PubMed

McLaughlin, Edward W

2004-09-01

This paper explains the major factors that contribute to the complicated price formation process, as several levels, of fresh fruit and vegetables in the US. Several factors are explored: marketing channels, market structure changes, pricing techniques and promotional impacts, retail responses to supply changes, and price versus value. The paper illustrates with recent examples and research findings that the fresh produce system is dynamic and that simplistic solutions to complex problems are not likely. The paper finishes by suggesting some areas for needed additional research.

The study on LUCC and its human drive factors in Quanzhou City

NASA Astrophysics Data System (ADS)

Zhuang, JianShun; Zhong, KaiWen; Zhang, JinQian; Chen, SongLin

2008-10-01

Based on the 1988 and 2000 remote sensing data and the "3S" technology, we not only attempt to analyze the dynamic change form the structure of quantity and spatial change of Land Use in Quanzhou City, but also use the representatively correlation method to explain the interrelation between this change of Land Use and the social economic factors, by the CANCORR program of SPSS. Furthermore, according to the viewpoint of Humanism, we try to find out the function of the social power factors, the social culture factors which conclude natural view, axiology, dietetically custom, habitation fashion and consumed tropism .etc and the developing industries of local color on the Land Use change. From this research, the result show: 1) the structure of quantity of Land Use change remarkably from county to county, the most reducing quantity of paddy field, dry land and garden plot are separately the county of DeHua, HuiAn and NanAn. And the most driver factor is the developing industries of local color; 2) the type change of Land Use caused by the production value of extractive industry, light industry and the third industry, basic contracture investment, output of tea and fruit, convenient extent of road and income of per farmer and so on in Quanzhou City between 1988 and 2000. In a word, the dynamic change of Land Use impact by more factors we have mentioned, and it's extend is more and more multistage, especially in Quanzhou City. As we study, the dynamic change of Land Use is enslaved to human factors in Quanzhou City.

Discrete model of the olivo-cerebellar system: structure and dynamics

NASA Astrophysics Data System (ADS)

Maslennikov, O. V.; Nekorkin, V. I.

2012-08-01

We propose a discrete model of the olivo-cerebellar system. The model consists of three layers of interacting elements, namely, inferior olive neurons, Purkinje cells, and deep cerebellar nuclear neurons combined into a structure by axonal connections. Each element of the structure is described by a two-dimensional map with an individual set of parameters for each type of neurons. Dynamic properties of different types of neurons are described and spontaneous and stimulusinduced dynamics of the system is explored. Unlike the previously proposed models, this study takes into account the axonal interaction of neurons of different layers, as well as the interaction of the inferior olive neurons through electrical synapses with the property of plasticity. It is shown that the inclusion of these factors plays a significant role in the formation of spatio-temporal activity of the inferior olive neurons.

Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography.

PubMed

Gupta, Prashant Kumar; Meuwly, Markus

2016-09-19

The spectroscopy and dynamics of water/methanol (MeOH) mixtures at hydroxylated silica surfaces is investigated from atomistic simulations. The particular focus is on how the structural dynamics of MeOH changes when comparing surface-bound and MeOH in the bulk. From analyzing the frequency frequency correlation functions it is found that the dynamics on the picosecond time scale differs by almost a factor of two. While the relaxation time is 2.0 ps for MeOH in the bulk solvent it is considerably slowed-down to 3.5 ps for surface-bound MeOH. Surface-adsorbed MeOH molecules reside there for several nanoseconds and their H-bonds are strongly oriented towards the surface-OH groups. These results are of particular relevance for chromatographic systems where the solvent may play a central role in their function. The present simulations suggest that surface-sensitive spectroscopic techniques should be useful in better characterizing such heterogeneous systems and provide detailed insight into solvent dynamics and structure relevant in chromatographic applications. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Changes in J-SOAP-II and SAVRY Scores Over the Course of Residential, Cognitive-Behavioral Treatment for Adolescent Sexual Offending

PubMed Central

Viljoen, Jodi L.; Gray, Andrew L.; Shaffer, Catherine; Latzman, Natasha E.; Scalora, Mario J.; Ullman, Daniel

2018-01-01

Although the Juvenile Sex Offender Assessment Protocol–II (J-SOAP-II) and the Structured Assessment of Violence Risk in Youth (SAVRY) include an emphasis on dynamic, or modifiable factors, there has been little research on dynamic changes on these tools. To help address this gap, we compared admission and discharge scores of 163 adolescents who attended a residential, cognitive-behavioral treatment program for sexual offending. Based on reliable change indices, one half of youth showed a reliable decrease on the J-SOAP-II Dynamic Risk Total Score and one third of youth showed a reliable decrease on the SAVRY Dynamic Risk Total Score. Contrary to expectations, decreases in risk factors and increases in protective factors did not predict reduced sexual, violent nonsexual, or any reoffending. In addition, no associations were found between scores on the Psychopathy Checklist:Youth Version and levels of change. Overall, the J-SOAP-II and the SAVRY hold promise in measuring change, but further research is needed. PMID:26199271

Changes in J-SOAP-II and SAVRY Scores Over the Course of Residential, Cognitive-Behavioral Treatment for Adolescent Sexual Offending.

PubMed

Viljoen, Jodi L; Gray, Andrew L; Shaffer, Catherine; Latzman, Natasha E; Scalora, Mario J; Ullman, Daniel

2017-06-01

Although the Juvenile Sex Offender Assessment Protocol-II (J-SOAP-II) and the Structured Assessment of Violence Risk in Youth (SAVRY) include an emphasis on dynamic, or modifiable factors, there has been little research on dynamic changes on these tools. To help address this gap, we compared admission and discharge scores of 163 adolescents who attended a residential, cognitive-behavioral treatment program for sexual offending. Based on reliable change indices, one half of youth showed a reliable decrease on the J-SOAP-II Dynamic Risk Total Score and one third of youth showed a reliable decrease on the SAVRY Dynamic Risk Total Score. Contrary to expectations, decreases in risk factors and increases in protective factors did not predict reduced sexual, violent nonsexual, or any reoffending. In addition, no associations were found between scores on the Psychopathy Checklist:Youth Version and levels of change. Overall, the J-SOAP-II and the SAVRY hold promise in measuring change, but further research is needed.

Marketing environment dynamics and implications for pricing strategies: the case of home health care.

PubMed

Ponsford, B J; Barlow, D

1999-01-01

This research reviews the factors affecting the pricing or rate schedules of home health care agencies. A large number of factors affect costs and thus rate structures. The major factors include reimbursement structures with accompanying discount structures, administrative burdens, and risks. Channel issues include bargaining power, competition, and size. Staffing issues affect pricing and product through the provider level, productivity, and quality outcomes. Physician and patient issues include quality concerns and choices. These factors are discussed in light of overall marketing strategy and the interaction of pricing with other marketing controllables such as product, place/distribution, and promotion. Economic and accounting principles are also reviewed with consideration to understanding direct and indirect costs in order to enable negotiators to effectively price health care services.

Three essays on price dynamics and causations among energy markets and macroeconomic information

NASA Astrophysics Data System (ADS)

Hong, Sung Wook

This dissertation examines three important issues in energy markets: price dynamics, information flow, and structural change. We discuss each issue in detail, building empirical time series models, analyzing the results, and interpreting the findings. First, we examine the contemporaneous interdependencies and information flows among crude oil, natural gas, and electricity prices in the United States (US) through the multivariate generalized autoregressive conditional heteroscedasticity (MGARCH) model, Directed Acyclic Graph (DAG) for contemporaneous causal structures and Bernanke factorization for price dynamic processes. Test results show that the DAG from residuals of out-of-sample-forecast is consistent with the DAG from residuals of within-sample-fit. The result supports innovation accounting analysis based on DAGs using residuals of out-of-sample-forecast. Second, we look at the effects of the federal fund rate and/or WTI crude oil price shock on US macroeconomic and financial indicators by using a Factor Augmented Vector Autoregression (FAVAR) model and a graphical model without any deductive assumption. The results show that, in contemporaneous time, the federal fund rate shock is exogenous as the identifying assumption in the Vector Autoregression (VAR) framework of the monetary shock transmission mechanism, whereas the WTI crude oil price return is not exogenous. Third, we examine price dynamics and contemporaneous causality among the price returns of WTI crude oil, gasoline, corn, and the S&P 500. We look for structural break points and then build an econometric model to find the consistent sub-periods having stable parameters in a given VAR framework and to explain recent movements and interdependency among returns. We found strong evidence of two structural breaks and contemporaneous causal relationships among the residuals, but also significant differences between contemporaneous causal structures for each sub-period.

Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

PubMed Central

Xue, Yi; Skrynnikov, Nikolai R

2014-01-01

Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

Conservation of Dynamics Associated with Biological Function in an Enzyme Superfamily.

PubMed

Narayanan, Chitra; Bernard, David N; Bafna, Khushboo; Gagné, Donald; Chennubhotla, Chakra S; Doucet, Nicolas; Agarwal, Pratul K

2018-03-06

Enzyme superfamily members that share common chemical and/or biological functions also share common features. While the role of structure is well characterized, the link between enzyme function and dynamics is not well understood. We present a systematic characterization of intrinsic dynamics of over 20 members of the pancreatic-type RNase superfamily, which share a common structural fold. This study is motivated by the fact that the range of chemical activity as well as molecular motions of RNase homologs spans over 10 5 folds. Dynamics was characterized using a combination of nuclear magnetic resonance experiments and computer simulations. Phylogenetic clustering led to the grouping of sequences into functionally distinct subfamilies. Detailed characterization of the diverse RNases showed conserved dynamical traits for enzymes within subfamilies. These results suggest that selective pressure for the conservation of dynamical behavior, among other factors, may be linked to the distinct chemical and biological functions in an enzyme superfamily. Copyright © 2018 Elsevier Ltd. All rights reserved.

Environmental factors influencing the structural dynamics of soil microbial communities during assisted phytostabilization of acid-generating mine tailings: a mesocosm experiment.

PubMed

Valentín-Vargas, Alexis; Root, Robert A; Neilson, Julia W; Chorover, Jon; Maier, Raina M

2014-12-01

Compost-assisted phytostabilization has recently emerged as a robust alternative for reclamation of metalliferous mine tailings. Previous studies suggest that root-associated microbes may be important for facilitating plant establishment on the tailings, yet little is known about the long-term dynamics of microbial communities during reclamation. A mechanistic understanding of microbial community dynamics in tailings ecosystems undergoing remediation is critical because these dynamics profoundly influence both the biogeochemical weathering of tailings and the sustainability of a plant cover. Here we monitor the dynamics of soil microbial communities (i.e. bacteria, fungi, archaea) during a 12-month mesocosm study that included 4 treatments: 2 unplanted controls (unamended and compost-amended tailings) and 2 compost-amended seeded tailings treatments. Bacterial, fungal and archaeal communities responded distinctively to the revegetation process and concurrent changes in environmental conditions and pore water chemistry. Compost addition significantly increased microbial diversity and had an immediate and relatively long-lasting buffering-effect on pH, allowing plants to germinate and thrive during the early stages of the experiment. However, the compost buffering capacity diminished after six months and acidification took over as the major factor affecting plant survival and microbial community structure. Immediate changes in bacterial communities were observed following plant establishment, whereas fungal communities showed a delayed response that apparently correlated with the pH decline. Fluctuations in cobalt pore water concentrations, in particular, had a significant effect on the structure of all three microbial groups, which may be linked to the role of cobalt in metal detoxification pathways. The present study represents, to our knowledge, the first documentation of the dynamics of the three major microbial groups during revegetation of compost-amended, metalliferous mine tailings. Copyright © 2014 Elsevier B.V. All rights reserved.

Environmental Factors Influencing the Structural Dynamics of Soil Microbial Communities During Assisted Phytostabilization of Acid-Generating Mine Tailings: a Mesocosm Experiment

PubMed Central

Valentín-Vargas, Alexis; Root, Robert A.; Neilson, Julia W; Chorover, Jon; Maier, Raina M.

2014-01-01

Compost-assisted phytostabilization has recently emerged as a robust alternative for reclamation of metalliferous mine tailings. Previous studies suggest that root-associated microbes may be important for facilitating plant establishment on the tailings, yet little is known about the long-term dynamics of microbial communities during reclamation. A mechanistic understanding of microbial community dynamics in tailings ecosystems undergoing remediation is critical because these dynamics profoundly influence both the biogeochemical weathering of tailings and the sustainability of a plant cover. Here we monitor the dynamics of soil microbial communities (i.e. bacteria, fungi, archaea) during a 12-month mesocosm study that included 4 treatments: 2 unplanted controls (unamended and compost-amended tailings) and 2 compost-amended seeded tailings treatments. Bacterial, fungal and archaeal communities responded distinctively to the revegetation process and concurrent changes in environmental conditions and pore water chemistry. Compost addition significantly increased microbial diversity and had an immediate and relatively long-lasting buffering-effect on pH, allowing plants to germinate and thrive during the early stages of the experiment. However, the compost buffering capacity diminished after six months and acidification took over as the major factor affecting plant survival and microbial community structure. Immediate changes in bacterial communities were observed following plant establishment, whereas fungal communities showed a delayed response that apparently correlated with the pH decline. Fluctuations in cobalt pore water concentrations, in particular, had a significant effect on the structure of all three microbial groups, which may be linked to the role of cobalt in metal detoxification pathways. The present study represents, to our knowledge, the first documentation of the dynamics of the three major microbial groups during revegetation of compost-amended, metalliferous mine tailings. PMID:25237788

Structural Characterization of the Trimerization of TRAF6 Protein Through Molecular Dynamics Simulations.

PubMed

Biswas, Ria; Bagchi, Angshuman

2017-09-11

The tumour necrosis factor (TNF) receptor-associated factor (TRAF) family of proteins having E3 ligase activity are the key molecules involved in cellular immune response pathways. TRAF6 is a unique member of the TRAF superfamily differing from other members of the family, owing to its specific interactions with molecules outside the TNF receptor superfamily. The C-terminal domain of TRAF proteins contains the catalytic residues and are known to be involved in self-oligomerization forming a mushroom-shaped trimeric structure, which is the functional form of the protein. However, the monomeric crystal structure of TRAF6 C-terminal domain has been already determined, but the trimeric structure of the same is still not available. We here applied computational structural modelling and molecular dynamics simulations studies to get insights into the molecular interactions involved in determining the trimeric structure of the TRAF6 C-terminal domain. The non-availability of the trimeric structure of the TRAF6 C-terminal domain prevented the elucidation of the molecular mechanism of many different biological processes. Our results suggest that the trimer complex is transient in nature. The amino acid residues Lys340 and Glu345 in the coiled coil domain in the C-terminus of TRAF6 play a critical role in trimer structure formation. This structural modelling study may therefore be utilized to obtain the experimentally validated trimeric structure of this important protein.

How spatio-temporal habitat connectivity affects amphibian genetic structure

PubMed Central

Watts, Alexander G.; Schlichting, Peter E.; Billerman, Shawn M.; Jesmer, Brett R.; Micheletti, Steven; Fortin, Marie-Josée; Funk, W. Chris; Hapeman, Paul; Muths, Erin; Murphy, Melanie A.

2015-01-01

Heterogeneous landscapes and fluctuating environmental conditions can affect species dispersal, population genetics, and genetic structure, yet understanding how biotic and abiotic factors affect population dynamics in a fluctuating environment is critical for species management. We evaluated how spatio-temporal habitat connectivity influences dispersal and genetic structure in a population of boreal chorus frogs (Pseudacris maculata) using a landscape genetics approach. We developed gravity models to assess the contribution of various factors to the observed genetic distance as a measure of functional connectivity. We selected (a) wetland (within-site) and (b) landscape matrix (between-site) characteristics; and (c) wetland connectivity metrics using a unique methodology. Specifically, we developed three networks that quantify wetland connectivity based on: (i) P. maculata dispersal ability, (ii) temporal variation in wetland quality, and (iii) contribution of wetland stepping-stones to frog dispersal. We examined 18 wetlands in Colorado, and quantified 12 microsatellite loci from 322 individual frogs. We found that genetic connectivity was related to topographic complexity, within- and between-wetland differences in moisture, and wetland functional connectivity as contributed by stepping-stone wetlands. Our results highlight the role that dynamic environmental factors have on dispersal-limited species and illustrate how complex asynchronous interactions contribute to the structure of spatially-explicit metapopulations. PMID:26442094

How spatio-temporal habitat connectivity affects amphibian genetic structure

USGS Publications Warehouse

Watts, Alexander G.; Schlichting, P; Billerman, S; Jesmer, B; Micheletti, S; Fortin, M.-J.; Funk, W.C.; Hapeman, P; Muths, Erin L.; Murphy, M.A.

2015-01-01

Heterogeneous landscapes and fluctuating environmental conditions can affect species dispersal, population genetics, and genetic structure, yet understanding how biotic and abiotic factors affect population dynamics in a fluctuating environment is critical for species management. We evaluated how spatio-temporal habitat connectivity influences dispersal and genetic structure in a population of boreal chorus frogs (Pseudacris maculata) using a landscape genetics approach. We developed gravity models to assess the contribution of various factors to the observed genetic distance as a measure of functional connectivity. We selected (a) wetland (within-site) and (b) landscape matrix (between-site) characteristics; and (c) wetland connectivity metrics using a unique methodology. Specifically, we developed three networks that quantify wetland connectivity based on: (i) P. maculata dispersal ability, (ii) temporal variation in wetland quality, and (iii) contribution of wetland stepping-stones to frog dispersal. We examined 18 wetlands in Colorado, and quantified 12 microsatellite loci from 322 individual frogs. We found that genetic connectivity was related to topographic complexity, within- and between-wetland differences in moisture, and wetland functional connectivity as contributed by stepping-stone wetlands. Our results highlight the role that dynamic environmental factors have on dispersal-limited species and illustrate how complex asynchronous interactions contribute to the structure of spatially-explicit metapopulations.

The effects of rigid motions on elastic network model force constants.

PubMed

Lezon, Timothy R

2012-04-01

Elastic network models provide an efficient way to quickly calculate protein global dynamics from experimentally determined structures. The model's single parameter, its force constant, determines the physical extent of equilibrium fluctuations. The values of force constants can be calculated by fitting to experimental data, but the results depend on the type of experimental data used. Here, we investigate the differences between calculated values of force constants and data from NMR and X-ray structures. We find that X-ray B factors carry the signature of rigid-body motions, to the extent that B factors can be almost entirely accounted for by rigid motions alone. When fitting to more refined anisotropic temperature factors, the contributions of rigid motions are significantly reduced, indicating that the large contribution of rigid motions to B factors is a result of over-fitting. No correlation is found between force constants fit to NMR data and those fit to X-ray data, possibly due to the inability of NMR data to accurately capture protein dynamics. Copyright © 2011 Wiley Periodicals, Inc.

Examining the Dynamic Structure of Daily Internalizing and Externalizing Behavior at Multiple Levels of Analysis

PubMed Central

Wright, Aidan G. C.; Beltz, Adriene M.; Gates, Kathleen M.; Molenaar, Peter C. M.; Simms, Leonard J.

2015-01-01

Psychiatric diagnostic covariation suggests that the underlying structure of psychopathology is not one of circumscribed disorders. Quantitative modeling of individual differences in diagnostic patterns has uncovered several broad domains of mental disorder liability, of which the Internalizing and Externalizing spectra have garnered the greatest support. These dimensions have generally been estimated from lifetime or past-year comorbidity patters, which are distal from the covariation of symptoms and maladaptive behavior that ebb and flow in daily life. In this study, structural models are applied to daily diary data (Median = 94 days) of maladaptive behaviors collected from a sample (N = 101) of individuals diagnosed with personality disorders (PDs). Using multilevel and unified structural equation modeling, between-person, within-person, and person-specific structures were estimated from 16 behaviors that are encompassed by the Internalizing and Externalizing spectra. At the between-person level (i.e., individual differences in average endorsement across days) we found support for a two-factor Internalizing–Externalizing model, which exhibits significant associations with corresponding diagnostic spectra. At the within-person level (i.e., dynamic covariation among daily behavior pooled across individuals) we found support for a more differentiated, four-factor, Negative Affect-Detachment-Hostility-Disinhibition structure. Finally, we demonstrate that the person-specific structures of associations between these four domains are highly idiosyncratic. PMID:26732546

Joint  effects of habitat configuration and temporal stochasticity on population dynamics

Treesearch

Jennifer M. Fraterrigo; Scott M. Pearson; Monica G. Turner

2009-01-01

Habitat configuration and temporal stochasticity in the environment are recognized as important drivers of population structure, yet few studies have examined the combined influence of these factors....

Measuring and modeling stemflow by two xerophytic shrubs in the Loess Plateau: The role of dynamic canopy structure

NASA Astrophysics Data System (ADS)

Zhang, Y.; Li, X.; Li, W.; Shi, F.; Wu, H.; WU, X.; Pei, T.

2016-12-01

Stemflow plays an important role in hydrological processes in dryland shrubs, but it still remains poorly understood, especially regarding the effects of dynamic canopy structure on stemflow. This study aimed to measure and model the stemflow of two dominant xerophytic shrub (Hippophae rhamnoides and Spiraea pubescens) communities and to identify the key controlling factors of stemflow yield. We quantified and scaled-up stemflow from branches and leaves to stand levels. Correlations and stepwise regression analysis between stemflow and meteorological and biological factors indicated that at branch level, the rainfall amount and the branch diameter were the best variables for modelling and predicting stemflow for Hippophae rhamnoides, while the rainfall amount and the aboveground biomass were the best variables for modelling and predicting stemflow for Spiraea pubescens. At stand level, the stemflow yield is mostly affected by rainfall amount and leaf area index for both shrubs. The stemflow fluxes account for 3.5±0.9% of incident rainfall for H. rhamnoides community and 9.4±2.1% for S. pubescens community, respectively. The differences in percentages of stemflow between the two shrub communities was attributed to differences in canopy structures and water storage capacities. This evaluation of the effects of canopy structure dynamics on stemflow, and of the developed model, provided a better understanding of the effect of the canopy structure on the water cycles in dryland shrub ecosystems.

Migration and HIV prevention programmes: linking structural factors, culture, and individual behaviour--an Israeli experience.

PubMed

Soskolne, Varda; Shtarkshall, Ronny A

2002-10-01

Migration is one of the structural factors associated with HIV infections, but the dynamic and complex role of migrant situations as determinants of HIV-related vulnerability is still a major issue for social science research. Moreover, interventions to address the specific structural and contextual factors inherent in this association are limited and many do not take into account the cultural components. This paper presents a multi-level framework for analysis of the links between migration and HIV. It includes the association of migration with structural macro factors-lower socio-economic status and limited power in the new society; intermediate structural factors-limited social capital and bi-directional interaction of cultural norms; and individual-level factors-stressors unique to the migration context, depleted psychosocial resources, loss of cultural beliefs and low use of health services. All these factors affect risky sexual behaviour and transmission of HIV. The paper utilises those elements of the framework that are relevant to the specific needs of immigrant populations from the former Soviet Union and from Ethiopia in Israel. We demonstrate their application to integrated, multi-level HIV prevention interventions and propose several special principles for development of migration-related HIV prevention programmes.

Assessment of seismic design response factors of concrete wall buildings

NASA Astrophysics Data System (ADS)

Mwafy, Aman

2011-03-01

To verify the seismic design response factors of high-rise buildings, five reference structures, varying in height from 20- to 60-stories, were selected and designed according to modern design codes to represent a wide range of concrete wall structures. Verified fiber-based analytical models for inelastic simulation were developed, considering the geometric nonlinearity and material inelasticity of the structural members. The ground motion uncertainty was accounted for by employing 20 earthquake records representing two seismic scenarios, consistent with the latest understanding of the tectonic setting and seismicity of the selected reference region (UAE). A large number of Inelastic Pushover Analyses (IPAs) and Incremental Dynamic Collapse Analyses (IDCAs) were deployed for the reference structures to estimate the seismic design response factors. It is concluded that the factors adopted by the design code are adequately conservative. The results of this systematic assessment of seismic design response factors apply to a wide variety of contemporary concrete wall buildings with various characteristics.

Salmonella Typhimurium and Staphylococcus aureus dynamics in/on variable (micro)structures of fish-based model systems at suboptimal temperatures.

PubMed

Baka, Maria; Verheyen, Davy; Cornette, Nicolas; Vercruyssen, Stijn; Van Impe, Jan F

2017-01-02

The limited knowledge concerning the influence of food (micro)structure on microbial dynamics decreases the accuracy of the developed predictive models, as most studies have mainly been based on experimental data obtained in liquid microbiological media or in/on real foods. The use of model systems has a great potential when studying this complex factor. Apart from the variability in (micro)structural properties, model systems vary in compositional aspects, as a consequence of their (micro)structural variation. In this study, different experimental food model systems, with compositional and physicochemical properties similar to fish patés, are developed to study the influence of food (micro)structure on microbial dynamics. The microbiological safety of fish products is of major importance given the numerous cases of salmonellosis and infections attributed to staphylococcus toxins. The model systems understudy represent food (micro)structures of liquids, aqueous gels, emulsions and gelled emulsions. The growth/inactivation dynamics and a modelling approach of combined growth and inactivation of Salmonella Typhimurium and Staphylococcus aureus, related to fish products, are investigated in/on these model systems at temperatures relevant to fish products' common storage (4°C) and to abuse storage temperatures (8 and 12°C). ComBase (http://www.combase.cc/) predictions compared with the maximum specific growth rate (μ max ) values estimated by the Baranyi and Roberts model in the current study indicated that the (micro)structure influences the microbial dynamics. Overall, ComBase overestimated microbial growth at the same pH, a w and storage temperature. Finally, the storage temperature had also an influence on how much each model system affected the microbial dynamics. Copyright © 2016. Published by Elsevier B.V.

Molecular dynamics simulation analysis of the effect of T790M mutation on epidermal growth factor receptor protein architecture in non-small cell lung carcinoma.

PubMed

Peng, Xiao-Nu; Wang, Jing; Zhang, Wei

2017-08-01

Non-small cell lung cancer etiology and its treatment failure are due to epidermal growth factor receptor (EGFR) kinase domain mutations at amino acid position 790. The mutational change from threonine to methionine at position 790 (T790M) is responsible for tyrosine kinase inhibition failure. Using molecular dynamic simulation, the present study investigated the architectural changes occurring at the atomic scale. The 50-nsec runs using a GROMOS force field for wild-type and mutant EGFR's kinase domains were investigated for contrasting variations using Gromacs inbuilt tools. The adenosine triphosphate binding domain and the active site of EGFR were studied extensively in order to understand the structural changes. All the parameters investigated in the present study revealed considerable changes in the studied structures, and the knowledge gained from this may be used to develop novel kinase inhibitors that will be effective irrespective of the structural alterations in kinase domain.

Real-time observation of fluctuations in a driven-dissipative quantum many-body system undergoing a phase transition

NASA Astrophysics Data System (ADS)

Donner, Tobias

2015-03-01

A Bose-Einstein condensate whose motional degrees of freedom are coupled to a high-finesse optical cavity via a transverse pump beam constitutes a dissipative quantum many-body system with long range interactions. These interactions can induce a structural phase transition from a flat to a density-modulated state. The transverse pump field simultaneously represents a probe of the atomic density via cavity- enhanced Bragg scattering. By spectrally analyzing the light field leaking out of the cavity, we measure non-destructively the dynamic structure factor of the fluctuating atomic density while the system undergoes the phase transition. An observed asymmetry in the dynamic structure factor is attributed to the coupling to dissipative baths. Critical exponents for both sides of the phase transition can be extracted from the data. We further discuss our progress in adding strong short-range interactions to this system, in order to explore Bose-Hubbard physics with cavity-mediated long-range interactions and self-organization in lower dimensions.

Dynamic response analysis of structure under time-variant interval process model

NASA Astrophysics Data System (ADS)

Xia, Baizhan; Qin, Yuan; Yu, Dejie; Jiang, Chao

2016-10-01

Due to the aggressiveness of the environmental factor, the variation of the dynamic load, the degeneration of the material property and the wear of the machine surface, parameters related with the structure are distinctly time-variant. Typical model for time-variant uncertainties is the random process model which is constructed on the basis of a large number of samples. In this work, we propose a time-variant interval process model which can be effectively used to deal with time-variant uncertainties with limit information. And then two methods are presented for the dynamic response analysis of the structure under the time-variant interval process model. The first one is the direct Monte Carlo method (DMCM) whose computational burden is relative high. The second one is the Monte Carlo method based on the Chebyshev polynomial expansion (MCM-CPE) whose computational efficiency is high. In MCM-CPE, the dynamic response of the structure is approximated by the Chebyshev polynomials which can be efficiently calculated, and then the variational range of the dynamic response is estimated according to the samples yielded by the Monte Carlo method. To solve the dependency phenomenon of the interval operation, the affine arithmetic is integrated into the Chebyshev polynomial expansion. The computational effectiveness and efficiency of MCM-CPE is verified by two numerical examples, including a spring-mass-damper system and a shell structure.

Astromaterial Science

NASA Astrophysics Data System (ADS)

Caplan, Matthew E.

Recent work has used large scale molecular dynamics simulations to study the structures and phases of matter in the crusts of neutron stars, with an emphasis on applying techniques in material science to the study of astronomical objects. In the outer crust of an accreting neutron star, a mixture of heavy elements forms following an X-ray burst, which is buried and freezes. We will discuss the phase separation of this mixture, and the composition of the crust that forms. Additionally, calculations of the properties of the crust, such as diffusion coefficients and static structure factors, may be used to interpret observations. Deeper in the neutron star crust, at the base of the inner crust, nuclei are compressed until they touch and form structures which have come to be called 'nuclear pasta.' We study the phases of nuclear pasta with classical molecular dynamics simulations, and discuss how simulations at low density may be relevant to nucleosynthesis in neutron star mergers. Additionally, we discuss the structure factor of nuclear pasta and its impact on the properties of the crust, and use this to interpret observations of crust cooling in low mass X-ray binaries. Lastly, we discuss a correspondence between the structure of nuclear pasta and biophysics.

Effects of biotic and abiotic factors on the temporal dynamic of bat-fruit interactions

NASA Astrophysics Data System (ADS)

Laurindo, Rafael de Souza; Gregorin, Renato; Tavares, Davi Castro

2017-08-01

Mutualistic interactions between animals and plants vary over time and space based on the abundance of fruits or animals and seasonality. Little is known about this temporal dynamic and the influence of biotic and abiotic factors on the structure of interaction networks. We evaluated changes in the structure of network interactions between bats and fruits in relation to variations in rainfall. Our results suggest that fruit abundance is the main variable responsible for temporal changes in network attributes, such as network size, connectance, and number of interactions. In the same way, temperature positively affected the abundance of fruits and bats. An increase in temperature and alterations in rainfall patterns, due to human induced climate change, can cause changes in phenological patterns and fruit production, with negative consequences to biodiversity maintenance, ecological interactions, and ecosystem functioning.

Structural features that predict real-value fluctuations of globular proteins

PubMed Central

Jamroz, Michal; Kolinski, Andrzej; Kihara, Daisuke

2012-01-01

It is crucial to consider dynamics for understanding the biological function of proteins. We used a large number of molecular dynamics trajectories of non-homologous proteins as references and examined static structural features of proteins that are most relevant to fluctuations. We examined correlation of individual structural features with fluctuations and further investigated effective combinations of features for predicting the real-value of residue fluctuations using the support vector regression. It was found that some structural features have higher correlation than crystallographic B-factors with fluctuations observed in molecular dynamics trajectories. Moreover, support vector regression that uses combinations of static structural features showed accurate prediction of fluctuations with an average Pearson’s correlation coefficient of 0.669 and a root mean square error of 1.04 Å. This correlation coefficient is higher than the one observed for the prediction by the Gaussian network model. An advantage of the developed method over the Gaussian network models is that the former predicts the real-value of fluctuation. The results help improve our understanding of relationships between protein structure and fluctuation. Furthermore, the developed method provides a convienient practial way to predict fluctuations of proteins using easily computed static structural features of proteins. PMID:22328193

Dielectric Properties of Poly(ethylene oxide) from Molecular Dynamics Simulations

NASA Technical Reports Server (NTRS)

Smith, Grant D.

1994-01-01

The order, conformations and dynamics of poly(oxyethylene) (POE) melts have been investigated through molecular dynamics simulations. The potential energy functions were determined from detailed ab initio electronic structure calculations of the conformational energies of the model molecules 1,2-dimethoxyethane (DME) and diethylether. The x-ray structure factor for POE from simulation will be compared to experiment. In terms of conformation, simulations reveal that chains are extended in the melt relative to isolated chains due to the presence of strong intermolecular O...H interactions, which occur at the expense of intramolecular O...H interactions. Conformational dynamics about the C-C bond were found to be significantly faster than in polymethylene, while conformational dynamics about the C-O bond even faster than the C-C dynamics. The faster local dynamics in POE relative to polymethylene is consistent with C-13 NMR spin-lattice relaxation experiments. Conformational transitions showed significant second-neighbor correlation, as was found for polymethylene. This correlation of transitions with C-C neighbors was found to be reduced relative to C-O neighbors. Dielectric relaxation from simulation will also be compared with experiment.

Molecular Dynamics Simulations Reveal an Interplay between SHAPE Reagent Binding and RNA Flexibility.

PubMed

Mlýnský, Vojtěch; Bussi, Giovanni

2018-01-18

The function of RNA molecules usually depends on their overall fold and on the presence of specific structural motifs. Chemical probing methods are routinely used in combination with nearest-neighbor models to determine RNA secondary structure. Among the available methods, SHAPE is relevant due to its capability to probe all RNA nucleotides and the possibility to be used in vivo. However, the structural determinants for SHAPE reactivity and its mechanism of reaction are still unclear. Here molecular dynamics simulations and enhanced sampling techniques are used to predict the accessibility of nucleotide analogs and larger RNA structural motifs to SHAPE reagents. We show that local RNA reconformations are crucial in allowing reagents to reach the 2'-OH group of a particular nucleotide and that sugar pucker is a major structural factor influencing SHAPE reactivity.

Structure factor and radial distribution function of some liquid lanthanides using charged hard sphere

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2017-05-01

The structure factor S(q) and radial distribution function g(r) play vital role to study the various structural properties like electronic, dynamic, magnetic etc. The present paper deals with the structural studies of foresaid properties using our newly constructed parameter free model potential with the Charged Hard Sphere (CHS) approximation. The local field correction due to Sarkar et al. is used to incorporate exchange and correlation among the conduction electrons in dielectric screening. Here we report the S(q) and g(r) for some liquid lanthanides viz: La, Ce, Pr, Nd and Eu. Present computed results are compared with the available experimental data. Lastly we found that our parameter free model potential successfully explains the structural propertiesof4fliquidlanthanides.

The structure of the nucleon: Elastic electromagnetic form factors

DOE PAGES

Punjabi, V.; Perdrisat, C. F.; Jones, M. K.; ...

2015-07-10

Precise proton and neutron form factor measurements at Jefferson Lab, using spin observables, have recently made a significant contribution to the unraveling of the internal structure of the nucleon. Accurate experimental measurements of the nucleon form factors are a test-bed for understanding how the nucleon's static properties and dynamical behavior emerge from QCD, the theory of the strong interactions between quarks. There has been enormous theoretical progress, since the publication of the Jefferson Lab proton form factor ratio data, aiming at reevaluating the picture of the nucleon. We will review the experimental and theoretical developments in this field and discussmore » the outlook for the future.« less

The results of a limited study of approaches to the design, fabrication, and testing of a dynamic model of the NASA IOC space station. Executive summary

NASA Technical Reports Server (NTRS)

Brooks, George W.

1985-01-01

The options for the design, construction, and testing of a dynamic model of the space station were evaluated. Since the definition of the space station structure is still evolving, the Initial Operating Capacity (IOC) reference configuration was used as the general guideline. The results of the studies treat: general considerations of the need for and use of a dynamic model; factors which deal with the model design and construction; and a proposed system for supporting the dynamic model in the planned Large Spacecraft Laboratory.

Identification challenges for large space structures

NASA Technical Reports Server (NTRS)

Pappa, Richard S.

1990-01-01

The paper examines the on-orbit modal identification of large space structures, stressing the importance of planning and experience, in preparation for the Space Station Structural Characterization Experiment (SSSCE) for the Space Station Freedom. The necessary information to foresee and overcome practical difficulties is considered in connection with seven key factors, including test objectives, dynamic complexity of the structure, data quality, extent of exploratory studies, availability and understanding of software tools, experience with similar problems, and pretest analytical conditions. These factors affect identification success in ground tests. Comparisons with similar ground tests of assembled systems are discussed, showing that the constraints of space tests make these factors more significant. The absence of data and experiences relating to on-orbit modal identification testing is shown to make identification a uniquely mathematical problem, although all spacecraft are constructed and verified by proven engineering methods.

Parallel Performance of Linear Solvers and Preconditioners

DTIC Science & Technology

2014-01-01

are produced by a discrete dislocation dynamics ( DDD ) simulation and change with each timestep of the DDD simulation as the dislocation structure...evolves. However, the coefficient—or stiffness matrix— remains constant during the DDD simulation and some expensive matrix factorizations only occur once...discrete dislocation dynamics ( DDD ) simulations. This can be achieved by coupling a DDD simulator for bulk material (Arsenlis et al., 2007) to a

A conceptual model for quantifying connectivity using graph theory and cellular (per-pixel) approach

NASA Astrophysics Data System (ADS)

Singh, Manudeo; Sinha, Rajiv; Tandon, Sampat K.

2016-04-01

The concept of connectivity is being increasingly used for understanding hydro-geomorphic processes at all spatio-temporal scales. Connectivity is defined as the potential for energy and material flux (water, sediments, nutrients, heat, etc.) to navigate within or between the landscape systems and has two components, structural connectivity and dynamic connectivity. Structural connectivity is defined by the spatially connected features (physical linkages) through which energy and materials flow. Dynamic connectivity is a process defined connectivity component. These two connectivity components also interact with each other by forming a feedback system. This study attempts to explore a method to quantify structural and dynamic connectivity. In fluvial transport systems, sediment and water can flow in either a diffused manner or in a channelized way. At all the scales, hydrological and sediment fluxes can be tracked using a cellular (per-pixel) approach and can be quantified using graphical approach. The material flux, slope and LULC (Land Use Land Cover) weightage factors of a pixel together determine if it will contribute towards connectivity of the landscape/system. In a graphical approach, all the contributing pixels will form a node at their centroid and this node will be connected to the next 'down-node' via a directed edge with 'least cost path'. The length of the edge will depend on the desired spatial scale and its path direction will depend on the traversed pixel's slope and the LULC (weightage) factors. The weightage factors will lie in-between 0 to 1. This value approaches 1 for the LULC factors which promote connectivity. For example, in terms of sediment connectivity, the weightage could be RUSLE (Revised Universal Soil Loss Equation) C-factors with bare unconsolidated surfaces having values close to 1. This method is best suited for areas with low slopes, where LULC can be a deciding as well as dominating factor. The degree of connectivity and its pathways will show changes under different LULC conditions even if the slope remains the same. The graphical approach provides the statistics of connected and disconnected graph elements (edges, nodes) and graph components, thereby allowing the quantification of structural connectivity. This approach also quantifies the dynamic connectivity by allowing the measurement of the fluxes (e.g. via hydrographs or sedimentographs) at any node as well as at any system outlet. The contribution of any sub-system can be understood by removing the remaining sub-systems which can be conveniently achieved by masking associated graph elements.

From quarks and gluons to baryon form factors.

PubMed

Eichmann, Gernot

2012-04-01

I briefly summarize recent results for nucleon and [Formula: see text] electromagnetic, axial and transition form factors in the Dyson-Schwinger approach. The calculation of the current diagrams from the quark-gluon level enables a transparent discussion of common features such as: the implications of dynamical chiral symmetry breaking and quark orbital angular momentum, the timelike structure of the form factors, and their interpretation in terms of missing pion-cloud effects.

Molecular dynamics simulation studies and in vitro site directed mutagenesis of avian beta-defensin Apl_AvBD2

PubMed Central

2010-01-01

Background Defensins comprise a group of antimicrobial peptides, widely recognized as important elements of the innate immune system in both animals and plants. Cationicity, rather than the secondary structure, is believed to be the major factor defining the antimicrobial activity of defensins. To test this hypothesis and to improve the activity of the newly identified avian β-defensin Apl_AvBD2 by enhancing the cationicity, we performed in silico site directed mutagenesis, keeping the predicted secondary structure intact. Molecular dynamics (MD) simulation studies were done to predict the activity. Mutant proteins were made by in vitro site directed mutagenesis and recombinant protein expression, and tested for antimicrobial activity to confirm the results obtained in MD simulation analysis. Results MD simulation revealed subtle, but critical, structural variations between the wild type Apl_AvBD2 and the more cationic in silico mutants, which were not detected in the initial structural prediction by homology modelling. The C-terminal cationic 'claw' region, important in antimicrobial activity, which was intact in the wild type, showed changes in shape and orientation in all the mutant peptides. Mutant peptides also showed increased solvent accessible surface area and more number of hydrogen bonds with the surrounding water molecules. In functional studies, the Escherichia coli expressed, purified recombinant mutant proteins showed total loss of antimicrobial activity compared to the wild type protein. Conclusion The study revealed that cationicity alone is not the determining factor in the microbicidal activity of antimicrobial peptides. Factors affecting the molecular dynamics such as hydrophobicity, electrostatic interactions and the potential for oligomerization may also play fundamental roles. It points to the usefulness of MD simulation studies in successful engineering of antimicrobial peptides for improved activity and other desirable functions. PMID:20122244

Linking body mass and group dynamics in an obligate cooperative breeder.

PubMed

Ozgul, Arpat; Bateman, Andrew W; English, Sinead; Coulson, Tim; Clutton-Brock, Tim H

2014-11-01

Social and environmental factors influence key life-history processes and population dynamics by affecting fitness-related phenotypic traits such as body mass. The role of body mass is particularly pronounced in cooperative breeders due to variation in social status and consequent variation in access to resources. Investigating the mechanisms underlying variation in body mass and its demographic consequences can help elucidate how social and environmental factors affect the dynamics of cooperatively breeding populations. In this study, we present an analysis of the effect of individual variation in body mass on the temporal dynamics of group size and structure of a cooperatively breeding mongoose, the Kalahari meerkat, Suricata suricatta. First, we investigate how body mass interacts with social (dominance status and number of helpers) and environmental (rainfall and season) factors to influence key life-history processes (survival, growth, emigration and reproduction) in female meerkats. Next, using an individual-based population model, we show that the models explicitly including individual variation in body mass predict group dynamics better than those ignoring this morphological trait. Body mass influences group dynamics mainly through its effects on helper emigration and dominant reproduction. Rainfall has a trait-mediated, destabilizing effect on group dynamics, whereas the number of helpers has a direct and stabilizing effect. Counteracting effects of number of helpers on different demographic rates, despite generating temporal fluctuations, stabilizes group dynamics in the long term. Our study demonstrates that social and environmental factors interact to produce individual variation in body mass and accounting for this variation helps to explain group dynamics in this cooperatively breeding population. © 2014 The Authors. Journal of Animal Ecology © 2014 British Ecological Society.

Effect of the deletion of the C region on the structure and hydration of insulin-like growth factor 1: a molecular dynamics investigation

NASA Astrophysics Data System (ADS)

Degreve, Leo; Silva, Luciene B.

The structure and hydration of insulin-like growth factor 1 and an inactive mutant lacking the C region have been investigated in aqueous solution by molecular dynamics simulation. The overall structures of the two polypeptide resemble those determined by NMR spectroscopy. The deletion of the C region in the wild polypeptide introduces structural stability in the mutant, leading to a better definition of the secondary structure elements. A detailed hydration analysis was performed using the radial distribution functions and energy distributions. The backbone of the mutant is in general more solvent accessible than the wild polypeptide backbone. The structural rearrangements induced in the mutant led to changes in the solvent exposition of Tyr24 and Tyr60, which are residues important for ligand-receptor complex formation. Tyr24 exhibited a similar degree of solvent exposition in both IGF-1 and in the mutant; however, its hydroxyl group in the wild polypeptide is better solvated than in the mutant. Tyr60 was found to be solvent exposed in the wild protein, while in the mutant the involvement of its hydroxyl group in intramolecular hydrogen bonds led to it being buried away from the solvent.

Coastal wetlands, sea level, and the dimensions of geomorphic resilience

NASA Astrophysics Data System (ADS)

Phillips, Jonathan D.

2018-03-01

Geomorphic system resilience is often perceived as an intrinsic property of system structure and interactions but is also related to idiosyncratic place and history factors. The importance of geographical and historical circumstances makes it difficult to generate categorical statements about geomorphic resilience. However, network-based analyses of system structure can be used to determine the dynamical stability (= resilience) based on generally applicable relationships and to determine scenarios of stability or instability. These provide guidelines for assessing place and history factors to assess resilience. A model of coastal wetlands is analyzed, based on interactions among relative sea level, wetland surface elevation, hydroperiod, vegetation, and sedimentation. The system is generally (but not always) dynamically unstable and non-resilient. Because of gradients of environmental factors and patchy distributions of microtopography and vegetation, a coastal wetland landscape may have extensive local variations in stability/resilience and in the key relationships that trigger instabilities. This is illustrated by a case study where dynamically unstable fragmentation is found in two nearby coastal wetlands in North Carolina's Neuse River estuary-Otter Creek Mouth and Anderson Creek. Neither is keeping pace with relative sea level rise, and both show unstable state transitions within the wetland system; but locally stable relationships exist within the wetland systems.

The Roles of Family Factors and Relationship Dynamics on Dating Violence Victimization and Perpetration Among College Men and Women in Emerging Adulthood.

PubMed

Paat, Yok-Fong; Markham, Christine

2016-03-27

Using data from the International Dating Violence Study, this study examined the roles of early socialization, family social structure, and relationship dynamics factors on physical aggression in dating among U.S. college students in emerging adulthood. The interaction effects between these three domains of interest (early socialization, family social structure, and relationship dynamics) were explored to understand the underlying mechanisms that influenced victimization and perpetration in dating. In general, we found that family and relational variables associated with dating victimization and perpetration were fairly similar. Among the early socialization variables, experience of childhood neglect and having witnessed domestic violence were significantly related to victimization and perpetration. Living in a two-parent household appeared to exert a protective effect, although associations with parental education were not statistically significant. Furthermore, the participants were more likely to experience victimization or impose aggression in dating relationships which were characterized by conflicts, distress, dominance, or psychological aggression. Overall, for the participants who came from a two-parent household, dominance in dating was linked to less violence. When the participants faced higher levels of psychological aggression, adverse early socialization factors were associated with higher levels of dating violence victimization and perpetration. Research and practice implications were discussed. © The Author(s) 2016.

The roles of family factors and relationship dynamics on dating violence victimization and perpetration among college men and women in emerging adulthood

PubMed Central

Paat, Yok-Fong; Markham, Christine

2017-01-01

Using data from the International Dating Violence Study, this study examined the roles of early socialization, family social structure, and relationship dynamics factors on physical aggression in dating among U.S. college students in emerging adulthood. The interaction effects between these three domains of interest (early socialization, family social structure, and relationship dynamics) were explored to understand the underlying mechanisms that influenced victimization and perpetration in dating. In general, we found that family and relational variables associated with dating victimization and perpetration were fairly similar. Among the early socialization variables, experience of childhood neglect and having witnessed domestic violence were significantly related to victimization and perpetration. Living in a two-parent household appeared to exert a protective effect, although associations with parental education were not statistically significant. Further, the participants were more likely to experience victimization or impose aggression in dating relationships which were characterized by conflicts, distress, dominance, or psychological aggression. Overall, for the participants who came from a two-parent household, dominance in dating was linked to less violence. When the participants faced higher levels of psychological aggression, adverse early socialization factors were associated with higher levels of dating violence victimization and perpetration. Research and practice implications were discussed. PMID:27021738

Parasitism and generation cycles in a salt-marsh planthopper

Treesearch

John D. Reeve; James T. Cronin; Donald R. Strong

1994-01-01

1. In warm climates many insects exhibit discrete generations, in the absence of obvious factors that could synchronize their age structure.It has been hypothesized that parasitoid wasps might be responsible for these oscillations in the host age structure, known as generation cycles. 2. We examine the role of the parasitoid Anagrus delicatus in the dynamics of the...

Academic Optimism and Collective Responsibility: An Organizational Model of the Dynamics of Student Achievement

ERIC Educational Resources Information Center

Wu, Jason H.

2013-01-01

This study was designed to examine the construct of academic optimism and its relationship with collective responsibility in a sample of Taiwan elementary schools. The construct of academic optimism was tested using confirmatory factor analysis, and the whole structural model was tested with a structural equation modeling analysis. The data were…

Interlinkages between bacterial populations dynamics and the operational parameters in a moving bed membrane bioreactor treating urban sewage.

PubMed

Reboleiro-Rivas, P; Martín-Pascual, J; Morillo, J A; Juárez-Jiménez, B; Poyatos, J M; Rodelas, B; González-López, J

2016-01-01

Bacteria are key players in biological wastewater treatments (WWTs), thus a firm knowledge of the bacterial population dynamics is crucial to understand environmental/operational factors affecting the efficiency and stability of the biological depuration process. Unfortunately, little is known about the microbial ecology of the advanced biological WWTs combining suspended biomass (SB) and attached biofilms (AB). This study explored in depth the bacterial community structure and population dynamics in each biomass fraction from a pilot-scale moving bed membrane bioreactor (MBMBR) treating municipal sewage, by means of temperature-gradient gel electrophoresis (TGGE) and 454-pyrosequencing. Eight experimental phases were conducted, combining different carrier filling ratios, hydraulic retention times and concentrations of mixed liquor total suspended solids. The bacterial community, dominated by Proteobacteria (20.9-53.8%) and Actinobacteria (20.6-57.6%), was very similar in both biomass fractions and able to maintain its functional stability under all the operating conditions, ensuring a successful and steady depuration process. Multivariate statistical analysis demonstrated that solids concentration, carrier filling ratio, temperature and organic matter concentration in the influent were the significant factors explaining population dynamics. Bacterial diversity increased as carrier filling ratio increased (from 20% to 35%, v/v), and solids concentration was the main factor triggering the shifts of the community structure. These findings provide new insights on the influence of operational parameters on the biology of the innovative MBMBRs. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structure and Relaxation in Solutions of Monoclonal Antibodies.

PubMed

Wang, Gang; Varga, Zsigmond; Hofmann, Jennifer; Zarraga, Isidro E; Swan, James W

2018-03-22

Reversible self-association of therapeutic antibodies is a key factor in high protein solution viscosities. In the present work, a coarse-grained computational model accounting for electrostatic, dispersion, and long-ranged hydrodynamic interactions of two model monoclonal antibodies is applied to understand the nature of self-association, predicting the solution microstructure and resulting transport properties of the solution. For the proteins investigated, the structure factor across a range of solution conditions shows quantitative agreement with neutron-scattering experiments. We observe a homogeneous, dynamical association of the antibodies with no evidence of phase separation. Calculations of self-diffusivity and viscosity from coarse-grained dynamic simulations show the appropriate trends with concentration but, respectively, over- and under-predict the experimentally measured values. By adding constraints to the self-associated clusters that rigidify them under flow, prediction of the transport properties is significantly improved with respect to experimental measurements. We hypothesize that these rigidity constraints are associated with missing degrees of freedom in the coarse-grained model resulting from patchy and heterogeneous interactions among coarse-grained domains. These results demonstrate how structural anisotropy and anisotropy of interactions generated by features at the 2-5 nm length scale in antibodies are sufficient to recover the dynamics and rheological properties of these important macromolecular solutions.

Study of DNA Origami Dimerization and Dimer Dissociation Dynamics and of the Factors that Limit Dimerization.

PubMed

Liber, Miran; Tomov, Toma E; Tsukanov, Roman; Berger, Yaron; Popov, Mary; Khara, Dinesh C; Nir, Eyal

2018-06-01

Organizing DNA origami building blocks into higher order structures is essential for fabrication of large structurally and functionally diverse devices and molecular machines. Unfortunately, the yields of origami building block attachment reactions are typically not sufficient to allow programed assembly of DNA devices made from more than a few origami building blocks. To investigate possible reasons for these low yields, a detailed single-molecule fluorescence study of the dynamics of rectangular origami dimerization and origami dimer dissociation reactions is conducted. Reactions kinetics and yields are investigated at different origami and ion concentrations, for different ion types, for different lengths of bridging strands, and for the "sticky end" and "weaving welding" attachment techniques. Dimerization yields are never higher than 86%, which is typical for such systems. Analysis of the dynamic data shows that the low yield cannot be explained by thermodynamic instability or structural imperfections of the origami constructs. Atomic force microscopy and gel electrophoresis evidence reveal self-dimerization of the origami monomers, likely via blunt-end interactions made possible by the presence of bridging strands. It is suggested that this mechanism is the major factor that inhibits correct dimerization and means to overcome it are discussed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Patellofemoral pain in athletes

PubMed Central

Petersen, Wolf; Rembitzki, Ingo; Liebau, Christian

2017-01-01

Patellofemoral pain (PFP) is a frequent cause of anterior knee pain in athletes, which affects patients with and without structural patellofemoral joint (PFJ) damage. Most younger patients do not have any structural changes to the PFJ, such as an increased Q angle and a cartilage damage. This clinical entity is known as patellofemoral pain syndrome (PFPS). Older patients usually present with signs of patellofemoral osteoarthritis (PFOA). A key factor in PFPS development is dynamic valgus of the lower extremity, which leads to lateral patellar maltracking. Causes of dynamic valgus include weak hip muscles and rearfoot eversion with pes pronatus valgus. These factors can also be observed in patients with PFOA. The available evidence suggests that patients with PFP are best managed with a tailored, multimodal, nonoperative treatment program that includes short-term pain relief with nonsteroidal anti-inflammatory drugs (NSAIDs), passive correction of patellar maltracking with medially directed tape or braces, correction of the dynamic valgus with exercise programs that target the muscles of the lower extremity, hip, and trunk, and the use of foot orthoses in patients with additional foot abnormalities. PMID:28652829

Capturing complexity in work disability research: application of system dynamics modeling methodology.

PubMed

Jetha, Arif; Pransky, Glenn; Hettinger, Lawrence J

2016-01-01

Work disability (WD) is characterized by variable and occasionally undesirable outcomes. The underlying determinants of WD outcomes include patterns of dynamic relationships among health, personal, organizational and regulatory factors that have been challenging to characterize, and inadequately represented by contemporary WD models. System dynamics modeling (SDM) methodology applies a sociotechnical systems thinking lens to view WD systems as comprising a range of influential factors linked by feedback relationships. SDM can potentially overcome limitations in contemporary WD models by uncovering causal feedback relationships, and conceptualizing dynamic system behaviors. It employs a collaborative and stakeholder-based model building methodology to create a visual depiction of the system as a whole. SDM can also enable researchers to run dynamic simulations to provide evidence of anticipated or unanticipated outcomes that could result from policy and programmatic intervention. SDM may advance rehabilitation research by providing greater insights into the structure and dynamics of WD systems while helping to understand inherent complexity. Challenges related to data availability, determining validity, and the extensive time and technical skill requirements for model building may limit SDM's use in the field and should be considered. Contemporary work disability (WD) models provide limited insight into complexity associated with WD processes. System dynamics modeling (SDM) has the potential to capture complexity through a stakeholder-based approach that generates a simulation model consisting of multiple feedback loops. SDM may enable WD researchers and practitioners to understand the structure and behavior of the WD system as a whole, and inform development of improved strategies to manage straightforward and complex WD cases.

Conceptual design and analysis of a dynamic scale model of the Space Station Freedom

NASA Technical Reports Server (NTRS)

Davis, D. A.; Gronet, M. J.; Tan, M. K.; Thorne, J.

1994-01-01

This report documents the conceptual design study performed to evaluate design options for a subscale dynamic test model which could be used to investigate the expected on-orbit structural dynamic characteristics of the Space Station Freedom early build configurations. The baseline option was a 'near-replica' model of the SSF SC-7 pre-integrated truss configuration. The approach used to develop conceptual design options involved three sets of studies: evaluation of the full-scale design and analysis databases, conducting scale factor trade studies, and performing design sensitivity studies. The scale factor trade study was conducted to develop a fundamental understanding of the key scaling parameters that drive design, performance and cost of a SSF dynamic scale model. Four scale model options were estimated: 1/4, 1/5, 1/7, and 1/10 scale. Prototype hardware was fabricated to assess producibility issues. Based on the results of the study, a 1/4-scale size is recommended based on the increased model fidelity associated with a larger scale factor. A design sensitivity study was performed to identify critical hardware component properties that drive dynamic performance. A total of 118 component properties were identified which require high-fidelity replication. Lower fidelity dynamic similarity scaling can be used for non-critical components.

Telomeres, Nutrition, and Longevity: Can We Really Navigate Our Aging?

PubMed

Vidacek, Nikolina Škrobot; Nanic, Lucia; Ravlic, Sanda; Sopta, Mary; Geric, Marko; Gajski, Goran; Garaj-Vrhovac, Vera; Rubelj, Ivica

2017-12-12

Telomeres are dynamic chromosome-end structures that serve as guardians of genome stability. They are known to be one of the major determinants of aging and longevity in higher mammals. Studies have demonstrated a direct correlation between telomere length and life expectancy, stress, DNA damage, and onset of aging-related diseases. This review discusses the most important factors that influence our telomeres. Various genetic and environmental factors such as diet, physical activity, obesity, and stress are known to influence health and longevity as well as telomere dynamics. Individuals currently have the opportunity to modulate the dynamics of their aging and health span, monitor these processes, and even make future projections by following their telomere dynamics. As telomeres react to positive as well as negative health factors, we should be able to directly influence our telomere metabolism, slow their deterioration, and diminish our aging and perhaps extend our life and health span. © The Author(s) 2017. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Structural Origin of Enhanced Dynamics at the Surface of a Glassy Alloy

NASA Astrophysics Data System (ADS)

Sun, Gang; Saw, Shibu; Douglass, Ian; Harrowell, Peter

2017-12-01

The enhancement of mobility at the surface of an amorphous alloy is studied using a combination of molecular dynamic simulations and normal mode analysis of the nonuniform distribution of Debye-Waller factors. The increased mobility at the surface is found to be associated with the appearance of Arrhenius temperature dependence. We show that the transverse Debye-Waller factor exhibits a peak at the surface. Over the accessible temperature range, we find that the bulk and surface diffusion coefficients obey the same empirical relationship with the respective Debye-Waller factors. Extrapolating this relationship to lower T , we argue that the observed decrease in the constraint at the surface is sufficient to account for the experimentally observed surface enhancement of mobility.

A reliability analysis of the revised competitiveness index.

PubMed

Harris, Paul B; Houston, John M

2010-06-01

This study examined the reliability of the Revised Competitiveness Index by investigating the test-retest reliability, interitem reliability, and factor structure of the measure based on a sample of 280 undergraduates (200 women, 80 men) ranging in age from 18 to 28 years (M = 20.1, SD = 2.1). The findings indicate that the Revised Competitiveness Index has high test-retest reliability, high inter-item reliability, and a stable factor structure. The results support the assertion that the Revised Competitiveness Index assesses competitiveness as a stable trait rather than a dynamic state.

Influence of Liquid Structure on Fickian Diffusion in Binary Mixtures of n-Hexane and Carbon Dioxide Probed by Dynamic Light Scattering, Raman Spectroscopy, and Molecular Dynamics Simulations.

PubMed

Klein, Tobias; Wu, Wenchang; Rausch, Michael Heinrich; Giraudet, Cédric; Koller, Thomas M; Fröba, Andreas Paul

2018-06-11

This study contributes to a fundamental understanding how the liquid structure in a model system consisting of weakly associative n-hexane ( n-C 6 H 14 ) and carbon dioxide (CO 2 ) influences the Fickian diffusion process. For this, the benefits of light scattering experiments and molecular dynamics (MD) simulations at macroscopic thermodynamic equilibrium were combined synergistically. Our reference Fickian diffusivities measured by dynamic light scattering (DLS) revealed an unusual trend with increasing CO 2 mole fractions up to a CO 2 concentration of about 70 mol%, which agrees with our simulation results. The molecular impacts on the Fickian diffusion were analyzed by MD simulations, where kinetic contributions related to the Maxwell-Stefan (MS) diffusivity and structural contributions quantified by the thermodynamic factor were studied separately. Both the MS diffusivity and the thermodynamic factor indicate the deceleration of Fickian diffusion compared to an ideal mixture behavior. Computed radial distribution functions as well as a significant blue-shift of the CH-stretching modes of n-C 6 H 14 identified by Raman spectroscopy show that the slowing-down of the diffusion is caused by a structural organization in the binary mixtures over a broad concentration range in the form of self-associated n-C 6 H 14 and CO 2 domains. These networks start to form close to the infinite dilution limits and seem to have their largest extent at a solute-solvent transition point at about 70 mol% of CO 2 . The current results not only improve the general understanding of mass diffusion in liquids, but also serve to develop sound prediction models for Fick diffusivities.

The effect of intact talin and talin tail fragment on actin filament dynamics and structure depends on pH and ionic strength.

PubMed

Goldmann, W H; Hess, D; Isenberg, G

1999-03-01

We employed quasi-elastic light scattering and electron microscopy to investigate the influence of intact talin and talin tail fragment on actin filament dynamics and network structure. Using these methods, we confirm previous reports that intact talin induces cross-linking as well as filament shortening on actin networks. We now show that the effect of intact talin as well as talin tail fragment on actin networks is controlled by pH and ionic strength. At pH 7.5, actin filament dynamics in the presence of intact talin and talin tail fragment are characterized by a rapid decay of the dynamic structure factor and by a square root power law for the stretched exponential decay which is in contrast with the theory for pure actin solutions. At pH 6 and low ionic strength, intact talin cross-links actin filaments more tightly than talin tail fragment. Talin head fragment showed no effect on actin networks, indicating that the actin binding sites reside probably exclusively within the tail domain.

Chaos in the heart: the interaction between body and mind

NASA Astrophysics Data System (ADS)

Redington, Dana

1993-11-01

A number of factors influence the chaotic dynamics of heart function. Genetics, age, sex, disease, the environment, experience, and of course the mind, play roles in influencing cardiovascular dynamics. The mind is of particular interest because it is an emergent phenomenon of the body admittedly seated and co-occurrent in the brain. The brain serves as the body's controller, and commands the heart through complex multipathway feedback loops. Structures deep within the brain, the hypothalamus and other centers in the brainstem, modulate heart function, partially as a result of afferent input from the body but also a result of higher mental processes. What can chaos in the body, i.e., the nonlinear dynamics of the heart, tell of the mind? This paper presents a brief overview of the spectral structure of heart rate activity followed by a summary of experimental results based on phase space analysis of data from semi-structured interviews. This paper then describes preliminary quantification of cardiovascular dynamics during different stressor conditions in an effort to apply more quantitative methods to clinical data.

Dynamic Risk Stratification in Stage I Papillary Thyroid Cancer Patients Younger Than 45 Years of Age.

PubMed

Sung, Tae-Yon; Cho, Jae Won; Lee, Yu-Mi; Lee, Yi Ho; Kwon, Hyemi; Jeon, Min Ji; Kim, Won Gu; Choi, Young Jun; Song, Dong Eun; Chung, Ki-Wook; Yoon, Jong Ho; Hong, Suck Joon

2017-11-01

This study validated the dynamic risk stratification (DRS) system with regard to its association with structural recurrence and risk factors associated with non-excellent responses in patients <45 years with stage I classical papillary thyroid cancer (PTC). This historical cohort study included 598 patients with stage I classical PTC <45 years of age treated with total thyroidectomy followed by radioactive iodine remnant ablation (n = 440), total thyroidectomy without radioactive iodine remnant ablation (n = 23), and thyroid lobectomy alone (n = 135). The median follow-up period was 123 months. Structural recurrence occurred in 4.2% (n = 18/432) of the patients with an excellent response, 17.1% (18/105) of patients with an indeterminate response, 44.7% (17/38) of patients with a biochemically incomplete response, and 82.6% (19/23) of patients with a structurally incomplete response (p < 0.001) during the follow-up. The disease-free survival curves of each response showed significant differences (p < 0.001). Extensive extrathyroidal extension and extranodal extension were the independent risk factors associated with non-excellent response (p < 0.05). DRS may reduce unnecessary additional treatments by reclassifying initial risk estimates of structural recurrence. Furthermore, applying the risk factors associated with non-excellent response to initial therapy may be a more useful and viable surrogate of the risk for structural recurrence in stage I PTC patients <45 years of age.

The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alcaraz, Olga; Trullàs, Joaquim, E-mail: quim.trullas@upc.edu; Tahara, Shuta

2016-09-07

The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å{sup −1} related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

Dissipative structure in the photo-induced phase under steady light irradiation in the spin crossover complex.

PubMed

Nishihara, Taishi; Bousseksou, Azzdine; Tanaka, Koichiro

2013-12-16

We report the spatial and temporal dynamics of the photo-induced phase in the iron (II) spin crossover complex Fe(ptz)(6)(BF(4))(2) studied by image measurement under steady light irradiation and transient absorption measurement. The dynamic factors are derived from the spatial and temporal fluctuation of the image in the steady state under light irradiation between 65 and 100 K. The dynamic factors clearly indicate that the fluctuation has a resonant frequency that strongly depends on the temperature, and is proportional to the relaxation rate of the photo-induced phase. This oscillation of the speckle pattern under steady light irradiation is ascribed to the nonlinear interaction between the spin state and the lattice volume at the surface.

Every day I'm rufflin': Calcium sensing and actin dynamics in the growth factor-independent membrane ruffling of professional phagocytes.

PubMed

Schlam, Daniel; Canton, Johnathan

2017-04-03

Professional phagocytes continuously extend dynamic, actin-driven membrane protrusions. These protrusions, often referred to as membrane ruffles, serve a critical role in the essential phagocyte processes of macropinocytosis and phagocytosis. Small GTPases, such as RAC1/2, spatially and temporally regulate membrane ruffle formation. We have recently shown that extracellular calcium regulates the elaboration of membrane ruffles primarily through the synthesis of phosphatidic acid (PtdOH) at the plasma membrane. RAC1/2 guanine nucleotide exchange factors harbouring polybasic stretches are recruited by PtdOH to sites of ruffle formation. Here we discuss our findings and offer perspectives on how the regulation of dynamic actin structures at the plasma membrane by small GTPases is a critical component of phagocyte function.

Quasi-static and dynamic experimental studies on the tensile strength and failure pattern of concrete and mortar discs.

PubMed

Jin, Xiaochao; Hou, Cheng; Fan, Xueling; Lu, Chunsheng; Yang, Huawei; Shu, Xuefeng; Wang, Zhihua

2017-11-10

As concrete and mortar materials widely used in structural engineering may suffer dynamic loadings, studies on their mechanical properties under different strain rates are of great importance. In this paper, based on splitting tests of Brazilian discs, the tensile strength and failure pattern of concrete and mortar were investigated under quasi-static and dynamic loadings with a strain rate of 1-200 s -1 . It is shown that the quasi-static tensile strength of mortar is higher than that of concrete since coarse aggregates weaken the interface bonding strength of the latter. Numerical results confirmed that the plane stress hypothesis lead to a lower value tensile strength for the cylindrical specimens. With the increase of strain rates, dynamic tensile strengths of concrete and mortar significantly increase, and their failure patterns change form a single crack to multiple cracks and even fragment. Furthermore, a relationship between the dynamic increase factor and strain rate was established by using a linear fitting algorithm, which can be conveniently used to calculate the dynamic increase factor of concrete-like materials in engineering applications.

Antibiotic-induced changes in the microbiota disrupt redox dynamics in the gut

PubMed Central

Reese, Aspen T; Cho, Eugenia H; Klitzman, Bruce; Nichols, Scott P; Wisniewski, Natalie A; Villa, Max M; Durand, Heather K; Jiang, Sharon; Midani, Firas S; Nimmagadda, Sai N; O'Connell, Thomas M; Wright, Justin P; Deshusses, Marc A

2018-01-01

How host and microbial factors combine to structure gut microbial communities remains incompletely understood. Redox potential is an important environmental feature affected by both host and microbial actions. We assessed how antibiotics, which can impact host and microbial function, change redox state and how this contributes to post-antibiotic succession. We showed gut redox potential increased within hours of an antibiotic dose in mice. Host and microbial functioning changed under treatment, but shifts in redox potentials could be attributed specifically to bacterial suppression in a host-free ex vivo human gut microbiota model. Redox dynamics were linked to blooms of the bacterial family Enterobacteriaceae. Ecological succession to pre-treatment composition was associated with recovery of gut redox, but also required dispersal from unaffected gut communities. As bacterial competition for electron acceptors can be a key ecological factor structuring gut communities, these results support the potential for manipulating gut microbiota through managing bacterial respiration. PMID:29916366

NMR-based investigations into target DNA search processes of proteins.

PubMed

Iwahara, Junji; Zandarashvili, Levani; Kemme, Catherine A; Esadze, Alexandre

2018-05-10

To perform their function, transcription factors and DNA-repair/modifying enzymes must first locate their targets in the vast presence of nonspecific, but structurally similar sites on genomic DNA. Before reaching their targets, these proteins stochastically scan DNA and dynamically move from one site to another on DNA. Solution NMR spectroscopy provides unique atomic-level insights into the dynamic DNA-scanning processes, which are difficult to gain by any other experimental means. In this review, we provide an introductory overview on the NMR methods for the structural, dynamic, and kinetic investigations of target DNA search by proteins. We also discuss advantages and disadvantages of these NMR methods over other methods such as single-molecule techniques and biochemical approaches. Copyright © 2018 Elsevier Inc. All rights reserved.

Modeling the structural, dynamical, and magnetic properties of liquid Al1-xMnx ( x=0.14 , 0.2, and 0.4): A first-principles investigation

NASA Astrophysics Data System (ADS)

Jakse, N.; Pasturel, A.

2007-07-01

We report the results of first-principles molecular dynamics simulations of liquid Al1-xMnx alloys at three different compositions. The local structure as defined by the Bhatia-Thornton partial structure factors is found to display significant changes at x=0.4 . In addition, a structural analysis using three-dimensional pair-analysis techniques evidences a fivefold symmetry around x=0.14 , in agreement with the experimental quasicrystal-forming range, and an increasing complexity of the Frank-Kasper polytetrahedral symmetry around Mn atoms at x=0.4 . We also examine the time evolution of the configurations at the three compositions in terms of the mean-square displacements and self-diffusion coefficients. Finally, we show a strong interplay between the structural changes and the evolution of the magnetic properties of the Mn atoms as a function of composition.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid Sb from 913 K to 1193 K

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; Li, Y. D.; Kong, Xiang-Shan; Liu, C. S.

2013-02-01

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb. There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973-1023 K.

Can the functional stability of forest ecosystems be evaluated from the spatial analysis of stands? A case study from the Bialowieza Primeval Forest (Poland)

Treesearch

Andrzej Bobiec

2000-01-01

Variability of external and internal factors entails specific spatial patterns and functional dynamics of communities. The study of the oak-lime-hornbeam (Quercus robur-Tilia cordata-Carpimus) forest in the Bialowieza Primeval Forest supports the concept of silvatic unit, determining the minimal structural area. To find out if the dynamics of a stand...

Single ion dynamics in molten sodium bromide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alcaraz, O.; Trullas, J.; Demmel, F.

We present a study on the single ion dynamics in the molten alkali halide NaBr. Quasielastic neutron scattering was employed to extract the self-diffusion coefficient of the sodium ions at three temperatures. Molecular dynamics simulations using rigid and polarizable ion models have been performed in parallel to extract the sodium and bromide single dynamics and ionic conductivities. Two methods have been employed to derive the ion diffusion, calculating the mean squared displacements and the velocity autocorrelation functions, as well as analysing the increase of the line widths of the self-dynamic structure factors. The sodium diffusion coefficients show a remarkable goodmore » agreement between experiment and simulation utilising the polarisable potential.« less

Contrast of lithospheric dynamics across the southern and eastern margins of the Tibetan Plateau: a numerical study

NASA Astrophysics Data System (ADS)

Sun, Yujun; Fan, Taoyuan; Wu, Zhonghai

2018-05-01

Both of the southern and eastern margins of the Tibetan Plateau are bounded by the cratonic blocks (Indian plate and Sichuan basin). However, there are many differences in tectonic deformation, lithospheric structure and surface heat flow between these two margins. What dynamics cause these differences? With the constraints of the lithospheric structure and surface heat flow across the southern and eastern margins of Tibetan Plateau, we constructed 2-D thermal-mechanical finite-element models to investigate the dynamics across these two margins. The results show that the delamination of mantle lithosphere beneath the Lhasa terrane in Oligocene and the rheological contrast between the Indian and Tibetan crust are the two main factors that control the subduction of the Indian plate. The dynamics across the eastern margin of the Tibetan Plateau are different from the southern margin. During the lateral expansion of the Tibetan Plateau, pure shear thickening is the main deformation characteristic for the Songpan-Ganzi lithosphere. This thickening results in the reduction of geothermal gradient and surface heat flow. From this study, it can be seen that the delamination of the mantle lithosphere and the rheological contrast between the Tibetan Plateau and its bounding blocks are the two main factors that control the lithospheric deformation and surface heat flow.

Rhythmic crowd bobbing on a grandstand simulator

NASA Astrophysics Data System (ADS)

Comer, A. J.; Blakeborough, A.; Williams, M. S.

2013-01-01

It is widely accepted that concerted human activity such as bouncing or bobbing can excite cantilever grandstands. Crowd coordination can be unwitting and may be exacerbated by structural motion caused by resonant structural response. This is an area of uncertainty in the design and analysis of modern grandstands. This paper presents experimental measurement and analysis of rhythmic crowd bobbing loads obtained from tests on a grandstand simulator with two distinct support conditions; (a) rigid, and; (b) flexible. It was found that significant structural vibration at the bobbing frequency did not increase the effective bobbing load. Structural motion at the bobbing frequency caused a reduction in the dynamic load factor (DLF) at the frequency of the second harmonic while those at the first and third harmonics were unaffected. Two plausible reasons for this are: (a) the bobbing group were unable to supply significant energy to the system at the frequency of the second harmonic; (b) the bobbing group altered their bobbing style to reduce the response of the grandstand simulator. It was deduced that the bobbing group did not absorb energy from the dynamic system. Furthermore, dynamic load factors for groups of test subjects bobbing on a rigid structure were typically greater than those of synthesised groups derived from individuals bobbing alone, possibly due to group effects such as audio and visual stimuli from neighbouring test subjects. Last, the vibration levels experienced by the test subjects appear to be below levels likely to cause discomfort. This is to be expected as the test subjects were themselves controlling the magnitude and duration of vibration for the bobbing tests considered.

Unequal density effect on static structure factor of coupled electron layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saini, L. K., E-mail: lks@ashd.svnit.ac.in; Nayak, Mukesh G., E-mail: lks@ashd.svnit.ac.in

In order to understand the ordered phase, if any, in a real coupled electron layers (CEL), there is a need to take into account the effect of unequal layer density. Such phase is confirmed by a strong peak in a static structure factor. With the aid of quantum/dynamical version of Singwi, Tosi, Land and Sjölander (so-called qSTLS) approximation, we have calculated the intra- and interlayer static structure factors, S{sub ll}(q) and S{sub 12}(q), over a wide range of density parameter r{sub sl} and interlayer spacing d. In our present study, the sharp peak in S{sub 22}(q) has been found atmore » critical density with sufficiently lower interlayer spacing. Further, to find the resultant effect of unequal density on intra- and interlayer static structure factors, we have compared our results with that of the recent CEL system with equal layer density and isolated single electron layer.« less

From quarks and gluons to baryon form factors

PubMed Central

Eichmann, Gernot

2012-01-01

I briefly summarize recent results for nucleon and Δ(1232) electromagnetic, axial and transition form factors in the Dyson–Schwinger approach. The calculation of the current diagrams from the quark–gluon level enables a transparent discussion of common features such as: the implications of dynamical chiral symmetry breaking and quark orbital angular momentum, the timelike structure of the form factors, and their interpretation in terms of missing pion-cloud effects. PMID:26766879

Understanding the dynamical structure of pulsating stars: The Baade-Wesselink projection factor of the δ Scuti stars AI Velorum and β Cassiopeiae

NASA Astrophysics Data System (ADS)

Guiglion, G.; Nardetto, N.; Mathias, P.; Domiciano de Souza, A.; Poretti, E.; Rainer, M.; Fokin, A.; Mourard, D.; Gieren, W.

2013-02-01

Aims: The Baade-Wesselink method of distance determination is based on the oscillations of pulsating stars. The key parameter of this method is the projection factor used to convert the radial velocity into the pulsation velocity. Our analysis was aimed at deriving for the first time the projection factor of δ Scuti stars, using high-resolution spectra of the high-amplitude pulsator AI Vel and of the fast rotator β Cas. Methods: The geometric component of the projection factor (i.e. p0) was calculated using a limb-darkening model of the intensity distribution for AI Vel, and a fast-rotator model for β Cas. Then, using SOPHIE/OHP data for β Cas and HARPS/ESO data for AI Vel, we compared the radial velocity curves of several spectral lines forming at different levels in the atmosphere and derived the velocity gradient associated to the spectral-line-forming regions in the atmosphere of the star. This velocity gradient was used to derive a dynamical projection factor p. Results: We find a flat velocity gradient for both stars and finally p = p0 = 1.44 for AI Vel and p = p0 = 1.41 for β Cas. By comparing Cepheids and δ Scuti stars, these results bring valuable insights into the dynamical structure of pulsating star atmospheres. They suggest that the period-projection factor relation derived for Cepheids is also applicable to δ Scuti stars pulsating in a dominant radial mode. This work uses observations made with the HARPS instrument at the 3.6 m telescope (La Silla, Chile) in the framework of the LP185.D-0056 and with the SOPHIE instrument at OHP (France).

Noise removal using factor analysis of dynamic structures: application to cardiac gated studies.

PubMed

Bruyant, P P; Sau, J; Mallet, J J

1999-10-01

Factor analysis of dynamic structures (FADS) facilitates the extraction of relevant data, usually with physiologic meaning, from a dynamic set of images. The result of this process is a set of factor images and curves plus some residual activity. The set of factor images and curves can be used to retrieve the original data with reduced noise using an inverse factor analysis process (iFADS). This improvement in image quality is expected because the inverse process does not use the residual activity, assumed to be made of noise. The goal of this work is to quantitate and assess the efficiency of this method on gated cardiac images. A computer simulation of a planar cardiac gated study was performed. The simulated images were added with noise and processed by the FADS-iFADS program. The signal-to-noise ratios (SNRs) were compared between original and processed data. Planar gated cardiac studies from 10 patients were tested. The data processed by FADS-iFADS were subtracted to the original data. The result of the substraction was studied to evaluate its noisy nature. The SNR is about five times greater after the FADS-iFADS process. The difference between original and processed data is noise only, i.e., processed data equals original data minus some white noise. The FADS-iFADS process is successful in the removal of an important part of the noise and therefore is a tool to improve the image quality of cardiac images. This tool does not decrease the spatial resolution (compared with smoothing filters) and does not lose details (compared with frequential filters). Once the number of factors is chosen, this method is not operator dependent.

Semiclassical dynamics of spin density waves

NASA Astrophysics Data System (ADS)

Chern, Gia-Wei; Barros, Kipton; Wang, Zhentao; Suwa, Hidemaro; Batista, Cristian D.

2018-01-01

We present a theoretical framework for equilibrium and nonequilibrium dynamical simulation of quantum states with spin-density-wave (SDW) order. Within a semiclassical adiabatic approximation that retains electron degrees of freedom, we demonstrate that the SDW order parameter obeys a generalized Landau-Lifshitz equation. With the aid of an enhanced kernel polynomial method, our linear-scaling quantum Landau-Lifshitz dynamics (QLLD) method enables dynamical SDW simulations with N ≃105 lattice sites. Our real-space formulation can be used to compute dynamical responses, such as the dynamical structure factor, of complex and even inhomogeneous SDW configurations at zero or finite temperatures. Applying the QLLD to study the relaxation of a noncoplanar topological SDW under the excitation of a short pulse, we further demonstrate the crucial role of spatial correlations and fluctuations in the SDW dynamics.

Social structure affects mating competition in a damselfish

NASA Astrophysics Data System (ADS)

Wacker, Sebastian; Ness, Miriam Horstad; Östlund-Nilsson, Sara; Amundsen, Trond

2017-12-01

The strength of mating competition and sexual selection varies over space and time in many animals. Such variation is typically driven by ecological and demographic factors, including adult sex ratio and consequent availability of mates. The spatial scale at which demographic factors affect mating competition and sexual selection may vary but is not often investigated. Here, we analyse variation in size and sex ratio of social groups, and how group structure affects mating competition, in the site-attached damselfish Chrysiptera cyanea. Site-attached reef fishes are known to show extensive intraspecific variation in social structure. Previous work has focused on species for which the size and dynamics of social groups are constrained by habitat, whereas species with group structure unconstrained by habitat have received little attention. Chrysiptera cyanea is such a species, with individuals occurring in spatial clusters that varied widely in size and sex ratio. Typically, only one male defended a nest in multi-male groups. Nest-holding males were frequently visited by mate-searching females, with more visits in groups with more females, suggesting that courtship and mating mostly occur within groups and that male mating success depends on the number of females in the group. Male-male aggression was frequent in multi-male groups but absent in single-male groups. These findings demonstrate that groups are distinct social units. In consequence, the dynamics of mating and reproduction are mainly a result of group structure, largely unaffected short term by overall population demography which would be important in open social systems. Future studies of the C. cyanea model system should analyse longer-term dynamics, including how groups are formed, how they vary in relation to density and time of season and how social structure affects sexual selection.

The quasi-equilibrium response of MOS structures: Quasi-static factor

NASA Astrophysics Data System (ADS)

Okeke, M.; Balland, B.

1984-07-01

The dynamic response of a MOS structure driven into a non-equilibrium behaviour by a voltage ramp is presented. In contrast to Khun's quasi-static technique it is shown that any ramp-driven MOS structure has some degree of non-equilibrium. A quasi staticity factor μAK which serves as a measure of the degree of quasi-equilibrium, has been introduced for the first time. The mathematical model presented in the paper allows a better explanation of the experimental recordings. It is shown that this model could be used to analyse the various features of the response of the structure and that such physical parameters as the generation-rate, trap activation energy, and the effective capture constants could be obtained.

Quantitative Understanding of SHAPE Mechanism from RNA Structure and Dynamics Analysis.

PubMed

Hurst, Travis; Xu, Xiaojun; Zhao, Peinan; Chen, Shi-Jie

2018-05-10

The selective 2'-hydroxyl acylation analyzed by primer extension (SHAPE) method probes RNA local structural and dynamic information at single nucleotide resolution. To gain quantitative insights into the relationship between nucleotide flexibility, RNA 3D structure, and SHAPE reactivity, we develop a 3D Structure-SHAPE Relationship model (3DSSR) to rebuild SHAPE profiles from 3D structures. The model starts from RNA structures and combines nucleotide interaction strength and conformational propensity, ligand (SHAPE reagent) accessibility, and base-pairing pattern through a composite function to quantify the correlation between SHAPE reactivity and nucleotide conformational stability. The 3DSSR model shows the relationship between SHAPE reactivity and RNA structure and energetics. Comparisons between the 3DSSR-predicted SHAPE profile and the experimental SHAPE data show correlation, suggesting that the extracted analytical function may have captured the key factors that determine the SHAPE reactivity profile. Furthermore, the theory offers an effective method to sieve RNA 3D models and exclude models that are incompatible with experimental SHAPE data.

Quark Mass Functions and Pion Structure in the Covariant Spectator Theory

DOE PAGES

Biernat, Elmar P.; Gross, Franz; Pena, Teresa; ...

2018-05-24

The Covariant Spectator Theory is applied to the description of quarks and the pion. The dressed quark mass function is calculated dynamically in Minkowski space and used in the calculation of the pion electromagnetic form factor. The effects of the mass function on the pion form factor and the different quark-pole contributions to the triangle diagram then are analyzed.

Quark Mass Functions and Pion Structure in the Covariant Spectator Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biernat, Elmar P.; Gross, Franz; Pena, Teresa

The Covariant Spectator Theory is applied to the description of quarks and the pion. The dressed quark mass function is calculated dynamically in Minkowski space and used in the calculation of the pion electromagnetic form factor. The effects of the mass function on the pion form factor and the different quark-pole contributions to the triangle diagram then are analyzed.

DNA binding triggers tetramerization of the glucocorticoid receptor in live cells

PubMed Central

Presman, Diego M.; Ganguly, Sourav; Schiltz, R. Louis; Johnson, Thomas A.; Karpova, Tatiana S.; Hager, Gordon L.

2016-01-01

Transcription factors dynamically bind to chromatin and are essential for the regulation of genes. Although a large percentage of these proteins appear to self-associate to form dimers or higher order oligomers, the stoichiometry of DNA-bound transcription factors has been poorly characterized in vivo. The glucocorticoid receptor (GR) is a ligand-regulated transcription factor widely believed to act as a dimer or a monomer. Using a unique set of imaging techniques coupled with a cell line containing an array of DNA binding elements, we show that GR is predominantly a tetramer when bound to its target DNA. We find that DNA binding triggers an interdomain allosteric regulation within the GR, leading to tetramerization. We therefore propose that dynamic changes in GR stoichiometry represent a previously unidentified level of regulation in steroid receptor activation. Quaternary structure analysis of other members of the steroid receptor family (estrogen, androgen, and progesterone receptors) reveals variation in oligomerization states among this family of transcription factors. Because GR’s oligomerization state has been implicated in therapy outcome, our findings open new doors to the rational design of novel GR ligands and redefine the quaternary structure of steroid receptors. PMID:27382178

Molecular dynamics-based model of VEGF-A and its heparin interactions.

PubMed

Uciechowska-Kaczmarzyk, Urszula; Babik, Sándor; Zsila, Ferenc; Bojarski, Krzysztof Kamil; Beke-Somfai, Tamás; Samsonov, Sergey A

2018-06-01

We present a computational model of the Vascular Endothelial Growth Factor (VEGF), an important regulator of blood vessels formation, which function is affected by its heparin interactions. Although structures of a receptor binding (RBD) and a heparin binding domain (HBD) of VEGF are known, there are structural data neither on the 12 amino acids interdomain linker nor on its complexes with heparin. We apply molecular docking and molecular dynamics techniques combined with circular dichroism spectroscopy to model the full structure of the dimeric VEGF and to propose putative molecular mechanisms underlying the function of VEGF/VEGF receptors/heparin system. We show that both the conformational flexibility of the linker and the formation of HBD-heparin-HBD sandwich-like structures regulate the mutual disposition of HBDs and so affect the VEGF-mediated signalling. Copyright © 2018 Elsevier Inc. All rights reserved.

Investigation of sliding DNA clamp dynamics by single-molecule fluorescence, mass spectrometry and structure-based modeling

PubMed Central

Gadkari, Varun V; Harvey, Sophie R; Raper, Austin T; Chu, Wen-Ting; Wang, Jin; Wysocki, Vicki H; Suo, Zucai

2018-01-01

Abstract Proliferating cell nuclear antigen (PCNA) is a trimeric ring-shaped clamp protein that encircles DNA and interacts with many proteins involved in DNA replication and repair. Despite extensive structural work to characterize the monomeric, dimeric, and trimeric forms of PCNA alone and in complex with interacting proteins, no structure of PCNA in a ring-open conformation has been published. Here, we use a multidisciplinary approach, including single-molecule Förster resonance energy transfer (smFRET), native ion mobility-mass spectrometry (IM-MS), and structure-based computational modeling, to explore the conformational dynamics of a model PCNA from Sulfolobus solfataricus (Sso), an archaeon. We found that Sso PCNA samples ring-open and ring-closed conformations even in the absence of its clamp loader complex, replication factor C, and transition to the ring-open conformation is modulated by the ionic strength of the solution. The IM-MS results corroborate the smFRET findings suggesting that PCNA dynamics are maintained in the gas phase and further establishing IM-MS as a reliable strategy to investigate macromolecular motions. Our molecular dynamic simulations agree with the experimental data and reveal that ring-open PCNA often adopts an out-of-plane left-hand geometry. Collectively, these results implore future studies to define the roles of PCNA dynamics in DNA loading and other PCNA-mediated interactions. PMID:29529283

Contact structure, mobility, environmental impact and behaviour: the importance of social forces to infectious disease dynamics and disease ecology

PubMed Central

Gurley, Emily S.

2017-01-01

Human factors, including contact structure, movement, impact on the environment and patterns of behaviour, can have significant influence on the emergence of novel infectious diseases and the transmission and amplification of established ones. As anthropogenic climate change alters natural systems and global economic forces drive land-use and land-cover change, it becomes increasingly important to understand both the ecological and social factors that impact infectious disease outcomes for human populations. While the field of disease ecology explicitly studies the ecological aspects of infectious disease transmission, the effects of the social context on zoonotic pathogen spillover and subsequent human-to-human transmission are comparatively neglected in the literature. The social sciences encompass a variety of disciplines and frameworks for understanding infectious diseases; however, here we focus on four primary areas of social systems that quantitatively and qualitatively contribute to infectious diseases as social–ecological systems. These areas are social mixing and structure, space and mobility, geography and environmental impact, and behaviour and behaviour change. Incorporation of these social factors requires empirical studies for parametrization, phenomena characterization and integrated theoretical modelling of social–ecological interactions. The social–ecological system that dictates infectious disease dynamics is a complex system rich in interacting variables with dynamically significant heterogeneous properties. Future discussions about infectious disease spillover and transmission in human populations need to address the social context that affects particular disease systems by identifying and measuring qualitatively important drivers. This article is part of the themed issue ‘Opening the black box: re-examining the ecology and evolution of parasite transmission’. PMID:28289265

Relative Importance of Biotic and Abiotic Forces on the Composition and Dynamics of a Soft-Sediment Intertidal Community

PubMed Central

Barbeau, Myriam A.

2016-01-01

Top-down, bottom-up, middle-out and abiotic factors are usually viewed as main forces structuring biological communities, although assessment of their relative importance, in a single study, is rarely done. We quantified, using multivariate methods, associations between abiotic and biotic (top-down, bottom-up and middle-out) variables and infaunal population/community variation on intertidal mudflats in the Bay of Fundy, Canada, over two years. Our analysis indicated that spatial structural factors like site and plot accounted for most of the community and population variation. Although we observed a significant relationship between the community/populations and the biotic and abiotic variables, most were of minor importance relative to the structural factors. We suggest that community and population structure were relatively uncoupled from the structuring influences of biotic and abiotic factors in this system because of high concentrations of resources that sustain high densities of infauna and limit exploitative competition. Furthermore, we hypothesize that the infaunal community primarily reflects stochastic spatial events, namely a “first come, first served” process. PMID:26790098

Perspectives of Community Co-Researchers About Group Dynamics and Equitable Partnership Within a Community-Academic Research Team.

PubMed

Vaughn, Lisa M; Jacquez, Farrah; Zhen-Duan, Jenny

2018-04-01

Equitable partnership processes and group dynamics, including individual, relational, and structural factors, have been identified as key ingredients to successful community-based participatory research partnerships. The purpose of this qualitative study was to investigate the key aspects of group dynamics and partnership from the perspectives of community members serving as co-researchers. Semistructured, in-depth interviews were conducted with 15 Latino immigrant co-researchers from an intervention project with Latinos Unidos por la Salud (LU-Salud), a community research team composed of Latino immigrant community members and academic investigators working in a health research partnership. A deductive framework approach guided the interview process and qualitative data analysis. The LU-Salud co-researchers described relationships, personal growth, beliefs/identity motivation (individual dynamics), coexistence (relational dynamics), diversity, and power/resource sharing (structural dynamics) as key foundational aspects of the community-academic partnership. Building on existing CBPR and team science frameworks, these findings demonstrate that group dynamics and partnership processes are fundamental drivers of individual-level motivation and meaning making, which ultimately sustain efforts of community partners to engage with the research team and also contribute to the achievement of intended research outcomes.

A kinetic theory for age-structured stochastic birth-death processes

NASA Astrophysics Data System (ADS)

Chou, Tom; Greenman, Chris

Classical age-structured mass-action models such as the McKendrick-von Foerster equation have been extensively studied but they are structurally unable to describe stochastic fluctuations or population-size-dependent birth and death rates. Conversely, current theories that include size-dependent population dynamics (e.g., carrying capacity) cannot be easily extended to take into account age-dependent birth and death rates. In this paper, we present a systematic derivation of a new fully stochastic kinetic theory for interacting age-structured populations. By defining multiparticle probability density functions, we derive a hierarchy of kinetic equations for the stochastic evolution of an aging population undergoing birth and death. We show that the fully stochastic age-dependent birth-death process precludes factorization of the corresponding probability densities, which then must be solved by using a BBGKY-like hierarchy. Our results generalize both deterministic models and existing master equation approaches by providing an intuitive and efficient way to simultaneously model age- and population-dependent stochastic dynamics applicable to the study of demography, stem cell dynamics, and disease evolution. NSF.

Nonlinear dynamic analysis of rigid rotor supported by gas foil bearings: Effects of gas film and foil structure on subsynchronous vibrations

NASA Astrophysics Data System (ADS)

Guo, Zhiyang; Feng, Kai; Liu, Tianyu; Lyu, Peng; Zhang, Tao

2018-07-01

Highly nonlinear subsynchronous vibrations are the main causing factors of failure in gas foil bearing (GFB)-rotor systems. Thus, investigating the vibration generation mechanisms and the relationship between subsynchronous vibrations and GFBs is necessary to ensure the healthy operation of rotor systems. In this study, an integrated nonlinear dynamic model with the consideration of shaft motion, unsteady gas film, and deformations of foil structure is established to investigate the effect of gas film and foil structure on system subsynchronous response. One test rig of GFB-rotor system is developed for model comparison. High agreement is shown between the prediction and test data, especially in the frequency domain. The nonlinear dynamic response is analyzed using waterfall plots, operation deflection shapes, journal orbits, Poincaré maps, and fast Fourier transforms. The parameter studies reveal that subsynchronous vibrations are highly related to gas film and foil structure. Subsynchronous vibrations can be adjusted by parameters such as bump stiffness, nominal clearance, and static loads. Therefore, gas foil bearing parameters should be carefully adjusted by system manufacturers to achieve the best rotordynamic performance.

X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition.

PubMed

Baczewski, A D; Shulenburger, L; Desjarlais, M P; Hansen, S B; Magyar, R J

2016-03-18

X-ray Thomson scattering is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fundamental property probed in these experiments is the electronic dynamic structure factor. In most models, this is decomposed into three terms [J. Chihara, J. Phys. F 17, 295 (1987)] representing the response of tightly bound, loosely bound, and free electrons. Accompanying this decomposition is the classification of electrons as either bound or free, which is useful for gapped and cold systems but becomes increasingly questionable as temperatures and pressures increase into the WDM regime. In this work we provide unambiguous first principles calculations of the dynamic structure factor of warm dense beryllium, independent of the Chihara form, by treating bound and free states under a single formalism. The computational approach is real-time finite-temperature time-dependent density functional theory (TDDFT) being applied here for the first time to WDM. We compare results from TDDFT to Chihara-based calculations for experimentally relevant conditions in shock-compressed beryllium.

Dynamics of the microbial community during continuous methane fermentation in continuously stirred tank reactors.

PubMed

Tang, Yue-Qin; Shigematsu, Toru; Morimura, Shigeru; Kida, Kenji

2015-04-01

Methane fermentation is an attractive technology for the treatment of organic wastes and wastewaters. However, the process is difficult to control, and treatment rates and digestion efficiency require further optimization. Understanding the microbiology mechanisms of methane fermentation is of fundamental importance to improving this process. In this review, we summarize the dynamics of microbial communities in methane fermentation chemostats that are operated using completely stirred tank reactors (CSTRs). Each chemostat was supplied with one substrate as the sole carbon source. The substrates include acetate, propionate, butyrate, long-chain fatty acids, glycerol, protein, glucose, and starch. These carbon sources are general substrates and intermediates of methane fermentation. The factors that affect the structure of the microbial community are discussed. The carbon source, the final product, and the operation conditions appear to be the main factors that affect methane fermentation and determine the structure of the microbial community. Understanding the structure of the microbial community during methane fermentation will guide the design and operation of practical wastewater treatments. Copyright © 2014 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

Novel algebraic aspects of Liouvillian integrability for two-dimensional polynomial dynamical systems

NASA Astrophysics Data System (ADS)

Demina, Maria V.

2018-05-01

The general structure of irreducible invariant algebraic curves for a polynomial dynamical system in C2 is found. Necessary conditions for existence of exponential factors related to an invariant algebraic curve are derived. As a consequence, all the cases when the classical force-free Duffing and Duffing-van der Pol oscillators possess Liouvillian first integrals are obtained. New exact solutions for the force-free Duffing-van der Pol system are constructed.

[Effect of space flight factors simulated in ground-based experiments on the behavior, discriminant learning, and exchange of monoamines in different brain structures of rats].

PubMed

Shtemberg, A S; Lebedeva-Georgievskaia, K V; Matveeva, M I; Kudrin, V S; Narkevich, V B; Klodt, P M; Bazian, A S

2014-01-01

Experimental treatment (long-term fractionated γ-irradiation, antiorthostatic hypodynamia, and the combination of these factors) simulating the effect of space flight in ground-based experiments rapidly restored the motor and orienting-investigative activity of animals (rats) in "open-field" tests. The study of the dynamics of discriminant learning of rats of experimental groups did not show significant differences from the control animals. It was found that the minor effect of these factors on the cognitive performance of animals correlated with slight changes in the concentration ofmonoamines in the brain structures responsible for the cognitive, emotional, and motivational functions.

Ab initio calculation of the ion feature in x-ray Thomson scattering.

PubMed

Plagemann, Kai-Uwe; Rüter, Hannes R; Bornath, Thomas; Shihab, Mohammed; Desjarlais, Michael P; Fortmann, Carsten; Glenzer, Siegfried H; Redmer, Ronald

2015-07-01

The spectrum of x-ray Thomson scattering is proportional to the dynamic structure factor. An important contribution is the ion feature which describes elastic scattering of x rays off electrons. We apply an ab initio method for the calculation of the form factor of bound electrons, the slope of the screening cloud of free electrons, and the ion-ion structure factor in warm dense beryllium. With the presented method we can calculate the ion feature from first principles. These results will facilitate a better understanding of x-ray scattering in warm dense matter and an accurate measurement of ion temperatures which would allow determining nonequilibrium conditions, e.g., along shock propagation.

Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps.

PubMed

Singharoy, Abhishek; Teo, Ivan; McGreevy, Ryan; Stone, John E; Zhao, Jianhua; Schulten, Klaus

2016-07-07

Two structure determination methods, based on the molecular dynamics flexible fitting (MDFF) paradigm, are presented that resolve sub-5 Å cryo-electron microscopy (EM) maps with either single structures or ensembles of such structures. The methods, denoted cascade MDFF and resolution exchange MDFF, sequentially re-refine a search model against a series of maps of progressively higher resolutions, which ends with the original experimental resolution. Application of sequential re-refinement enables MDFF to achieve a radius of convergence of ~25 Å demonstrated with the accurate modeling of β-galactosidase and TRPV1 proteins at 3.2 Å and 3.4 Å resolution, respectively. The MDFF refinements uniquely offer map-model validation and B-factor determination criteria based on the inherent dynamics of the macromolecules studied, captured by means of local root mean square fluctuations. The MDFF tools described are available to researchers through an easy-to-use and cost-effective cloud computing resource on Amazon Web Services.

Environmental-stress-induced Chromatin Regulation and its Heritability

PubMed Central

Fang, Lei; Wuptra, Kenly; Chen, Danqi; Li, Hongjie; Huang, Shau-Ku; Jin, Chunyuan; Yokoyama, Kazunari K

2014-01-01

Chromatin is subject to proofreading and repair mechanisms during the process of DNA replication, as well as repair to maintain genetic and epigenetic information and genome stability. The dynamic structure of chromatin modulates various nuclear processes, including transcription and replication, by altering the accessibility of the DNA to regulatory factors. Structural changes in chromatin are affected by the chemical modification of histone proteins and DNA, remodeling of nucleosomes, incorporation of variant histones, noncoding RNAs, and nonhistone DNA-binding proteins. Phenotypic diversity and fidelity can be balanced by controlling stochastic switching of chromatin structure and dynamics in response to the environmental disruptors and endogenous stresses. The dynamic chromatin remodeling can, therefore, serve as a sensor, through which environmental and/or metabolic agents can alter gene expression, leading to global cellular changes involving multiple interactive networks. Furthermore its recent evidence also suggests that the epigenetic changes are heritable during the development. This review will discuss the environmental sensing system for chromatin regulation and genetic and epigenetic controls from developmental perspectives. PMID:25045581

Structure of the human factor VIII C2 domain in complex with the 3E6 inhibitory antibody

DOE PAGES

Wuerth, Michelle E.; Cragerud, Rebecca K.; Spiegel, P. Clint

2015-11-24

Blood coagulation factor VIII is a glycoprotein cofactor that is essential for the intrinsic pathway of the blood coagulation cascade. Inhibitory antibodies arise either spontaneously or in response to therapeutic infusion of functional factor VIII into hemophilia A patients, many of which are specific to the factor VIII C2 domain. The immune response is largely parsed into “classical” and “non-classical” inhibitory antibodies, which bind to opposing faces cooperatively. In this study, the 2.61 Å resolution structure of the C2 domain in complex with the antigen-binding fragment of the 3E6 classical inhibitory antibody is reported. The binding interface is largely conservedmore » when aligned with the previously determined structure of the C2 domain in complex with two antibodies simultaneously. Further inspection of the B factors for the C2 domain in various X-ray crystal structures indicates that 3E6 antibody binding decreases the thermal motion behavior of surface loops in the C2 domain on the opposing face, thereby suggesting that cooperative antibody binding is a dynamic effect. Furthermore, understanding the structural nature of the immune response to factor VIII following hemophilia A treatment will help lead to the development of better therapeutic reagents.« less

Adaptive wing static aeroelastic roll control

NASA Astrophysics Data System (ADS)

Ehlers, Steven M.; Weisshaar, Terrence A.

1993-09-01

Control of the static aeroelastic characteristics of a swept uniform wing in roll using an adaptive structure is examined. The wing structure is modeled as a uniform beam with bending and torsional deformation freedom. Aerodynamic loads are obtained from strip theory. The structure model includes coefficients representing torsional and bending actuation provided by embedded piezoelectric material layers. The wing is made adaptive by requiring the electric field applied to the piezoelectric material layers to be proportional to the wing root loads. The proportionality factor, or feedback gain, is used to control static aeroelastic rolling properties. Example wing configurations are used to illustrate the capabilities of the adaptive structure. The results show that rolling power, damping-in-roll and aileron effectiveness can be controlled by adjusting the feedback gain. And that dynamic pressure affects the gain required. Gain scheduling can be used to set and maintain rolling properties over a range of dynamic pressures. An adaptive wing provides a method for active aeroelastic tailoring of structural response to meet changing structural performance requirements during a roll maneuver.

Development and Validation of the Primary Care Team Dynamics Survey

PubMed Central

Song, Hummy; Chien, Alyna T; Fisher, Josephine; Martin, Julia; Peters, Antoinette S; Hacker, Karen; Rosenthal, Meredith B; Singer, Sara J

2015-01-01

Objective To develop and validate a survey instrument designed to measure team dynamics in primary care. Data Sources/Study Setting We studied 1,080 physician and nonphysician health care professionals working at 18 primary care practices participating in a learning collaborative aimed at improving team-based care. Study Design We developed a conceptual model and administered a cross-sectional survey addressing team dynamics, and we assessed reliability and discriminant validity of survey factors and the overall survey's goodness-of-fit using structural equation modeling. Data Collection We administered the survey between September 2012 and March 2013. Principal Findings Overall response rate was 68 percent (732 respondents). Results support a seven-factor model of team dynamics, suggesting that conditions for team effectiveness, shared understanding, and three supportive processes are associated with acting and feeling like a team and, in turn, perceived team effectiveness. This model demonstrated adequate fit (goodness-of-fit index: 0.91), scale reliability (Cronbach's alphas: 0.71–0.91), and discriminant validity (average factor correlations: 0.49). Conclusions It is possible to measure primary care team dynamics reliably using a 29-item survey. This survey may be used in ambulatory settings to study teamwork and explore the effect of efforts to improve team-based care. Future studies should demonstrate the importance of team dynamics for markers of team effectiveness (e.g., work satisfaction, care quality, clinical outcomes). PMID:25423886

Development and validation of the primary care team dynamics survey.

PubMed

Song, Hummy; Chien, Alyna T; Fisher, Josephine; Martin, Julia; Peters, Antoinette S; Hacker, Karen; Rosenthal, Meredith B; Singer, Sara J

2015-06-01

To develop and validate a survey instrument designed to measure team dynamics in primary care. We studied 1,080 physician and nonphysician health care professionals working at 18 primary care practices participating in a learning collaborative aimed at improving team-based care. We developed a conceptual model and administered a cross-sectional survey addressing team dynamics, and we assessed reliability and discriminant validity of survey factors and the overall survey's goodness-of-fit using structural equation modeling. We administered the survey between September 2012 and March 2013. Overall response rate was 68 percent (732 respondents). Results support a seven-factor model of team dynamics, suggesting that conditions for team effectiveness, shared understanding, and three supportive processes are associated with acting and feeling like a team and, in turn, perceived team effectiveness. This model demonstrated adequate fit (goodness-of-fit index: 0.91), scale reliability (Cronbach's alphas: 0.71-0.91), and discriminant validity (average factor correlations: 0.49). It is possible to measure primary care team dynamics reliably using a 29-item survey. This survey may be used in ambulatory settings to study teamwork and explore the effect of efforts to improve team-based care. Future studies should demonstrate the importance of team dynamics for markers of team effectiveness (e.g., work satisfaction, care quality, clinical outcomes). © Health Research and Educational Trust.

Vibration-based structural health monitoring using adaptive statistical method under varying environmental condition

NASA Astrophysics Data System (ADS)

Jin, Seung-Seop; Jung, Hyung-Jo

2014-03-01

It is well known that the dynamic properties of a structure such as natural frequencies depend not only on damage but also on environmental condition (e.g., temperature). The variation in dynamic characteristics of a structure due to environmental condition may mask damage of the structure. Without taking the change of environmental condition into account, false-positive or false-negative damage diagnosis may occur so that structural health monitoring becomes unreliable. In order to address this problem, an approach to construct a regression model based on structural responses considering environmental factors has been usually used by many researchers. The key to success of this approach is the formulation between the input and output variables of the regression model to take into account the environmental variations. However, it is quite challenging to determine proper environmental variables and measurement locations in advance for fully representing the relationship between the structural responses and the environmental variations. One alternative (i.e., novelty detection) is to remove the variations caused by environmental factors from the structural responses by using multivariate statistical analysis (e.g., principal component analysis (PCA), factor analysis, etc.). The success of this method is deeply depending on the accuracy of the description of normal condition. Generally, there is no prior information on normal condition during data acquisition, so that the normal condition is determined by subjective perspective with human-intervention. The proposed method is a novel adaptive multivariate statistical analysis for monitoring of structural damage detection under environmental change. One advantage of this method is the ability of a generative learning to capture the intrinsic characteristics of the normal condition. The proposed method is tested on numerically simulated data for a range of noise in measurement under environmental variation. A comparative study with conventional methods (i.e., fixed reference scheme) demonstrates the superior performance of the proposed method for structural damage detection.

Embedded data collector (EDC) phase II load and resistance factor design (LRFD) : [summary].

DOT National Transportation Integrated Search

2015-07-01

Piles that support bridge structures are designed for the specific site characteristics and loads : that the piles are expected to bear. In Florida, driven piles are monitored during installation : (dynamically tested) to assess resistance, com...

Finite-temperature spin dynamics in a perturbed quantum critical Ising chain with an E₈ symmetry.

PubMed

Wu, Jianda; Kormos, Márton; Si, Qimiao

2014-12-12

A spectrum exhibiting E₈ symmetry is expected to arise when a small longitudinal field is introduced in the transverse-field Ising chain at its quantum critical point. Evidence for this spectrum has recently come from neutron scattering measurements in cobalt niobate, a quasi-one-dimensional Ising ferromagnet. Unlike its zero-temperature counterpart, the finite-temperature dynamics of the model has not yet been determined. We study the dynamical spin structure factor of the model at low frequencies and nonzero temperatures, using the form factor method. Its frequency dependence is singular, but differs from the diffusion form. The temperature dependence of the nuclear magnetic resonance (NMR) relaxation rate has an activated form, whose prefactor we also determine. We propose NMR experiments as a means to further test the applicability of the E₈ description for CoNb₂O₆.

Molecular Dynamics Simulations of Grain Boundary and Bulk Diffusion in Metals.

NASA Astrophysics Data System (ADS)

Plimpton, Steven James

Diffusion is a microscopic mass transport mechanism that underlies many important macroscopic phenomena affecting the structural, electrical, and mechanical properties of metals. This thesis presents results from atomistic simulation studies of diffusion both in bulk and in the fast diffusion paths known as grain boundaries. Using the principles of molecular dynamics single boundaries are studied and their structure and dynamic properties characterized. In particular, tilt boundary bicrystal and bulk models of fcc Al and bcc alpha-Fe are simulated. Diffusion coefficients and activation energies for atomic motion are calculated for both models and compared to experimental data. The influence of the interatomic pair potential on the diffusion is studied in detail. A universal relation between the melting temperature that a pair potential induces in a simulated bulk model and the potential energy barrier height for atomic hopping is derived and used to correlate results for a wide variety of pair potentials. Using these techniques grain boundary and bulk diffusion coefficients for any fcc material can be estimated from simple static calculations without the need to perform more time-consuming dynamic simulations. The influences of two other factors on grain boundary diffusion are also studied because of the interest of the microelectronics industry in the diffusion related reliability problem known as electromigration. The first factor, known to affect the self diffusion rate of Al, is the presence of Cu impurity atoms in Al tilt boundaries. The bicrystal model for Al is seeded randomly with Cu atoms and a simple hybrid Morse potential used to model the Al-Cu interaction. While some effect due to the Cu is noted, it is concluded that pair potentials are likely an inadequate approximation for the alloy system. The second factor studied is the effect of the boundary orientation angle on the diffusion rate. Symmetric bcc Fe boundaries are relaxed to find optimal structures and their diffusion coefficients calculated. Good agreement is found with the dislocation pipe model for tilt boundary diffusion.

NETWORK STRUCTURE, MULTIPLEXITY, AND EVOLUTION AS INFLUENCES ON COMMUNITY-BASED PARTICIPATORY INTERVENTIONS.

PubMed

Wang, Rong; Tanjasiri, Sora Park; Palmer, Paula; Valente, Thomas W

2016-08-01

This study applies an ecological perspective to the context of community-based participatory research (CBPR). Specifically, it examines how endogenous and exogenous factors influence the dynamics of CBPR partnerships, including the tendency toward reciprocity and transitivity, the organizational type, the level of resource sufficiency, the level of organizational influence, and the perceived CBPR effect on organizations. The results demonstrate that network structure is related to the selection and retention of interorganizational networks over time, and organizations of the same type are more likely to form partnerships with each other. It shows that the dynamics of the CBPR initiative presented in this article were driven by the structure of the interorganizational networks rather than their individual organizational attributes. Implications for sustaining CBPR partnerships are drawn from the findings.

NETWORK STRUCTURE, MULTIPLEXITY, AND EVOLUTION AS INFLUENCES ON COMMUNITY-BASED PARTICIPATORY INTERVENTIONS

PubMed Central

Wang, Rong; Tanjasiri, Sora Park; Palmer, Paula; Valente, Thomas W.

2017-01-01

This study applies an ecological perspective to the context of community-based participatory research (CBPR). Specifically, it examines how endogenous and exogenous factors influence the dynamics of CBPR partnerships, including the tendency toward reciprocity and transitivity, the organizational type, the level of resource sufficiency, the level of organizational influence, and the perceived CBPR effect on organizations. The results demonstrate that network structure is related to the selection and retention of interorganizational networks over time, and organizations of the same type are more likely to form partnerships with each other. It shows that the dynamics of the CBPR initiative presented in this article were driven by the structure of the interorganizational networks rather than their individual organizational attributes. Implications for sustaining CBPR partnerships are drawn from the findings. PMID:29430067

Atomic-level characterization of the structural dynamics of proteins.

PubMed

Shaw, David E; Maragakis, Paul; Lindorff-Larsen, Kresten; Piana, Stefano; Dror, Ron O; Eastwood, Michael P; Bank, Joseph A; Jumper, John M; Salmon, John K; Shan, Yibing; Wriggers, Willy

2010-10-15

Molecular dynamics (MD) simulations are widely used to study protein motions at an atomic level of detail, but they have been limited to time scales shorter than those of many biologically critical conformational changes. We examined two fundamental processes in protein dynamics--protein folding and conformational change within the folded state--by means of extremely long all-atom MD simulations conducted on a special-purpose machine. Equilibrium simulations of a WW protein domain captured multiple folding and unfolding events that consistently follow a well-defined folding pathway; separate simulations of the protein's constituent substructures shed light on possible determinants of this pathway. A 1-millisecond simulation of the folded protein BPTI reveals a small number of structurally distinct conformational states whose reversible interconversion is slower than local relaxations within those states by a factor of more than 1000.

Stress Intensity Factors for Cracked Metallic Structures Under Rapid Thermal Loading

DTIC Science & Technology

1987-10-01

if applicable ) Flight Dynamics Laboratory (AFWAL/FIBFC) APTECH Engineering Services Air Force Wright Aeronautical Laboratories 6c. ADDRESS (City...SPONSORING Bb OFFICE SYMBOL 9 PROCUREMENT INSTRUMENT IDENTIFICATION NUMBER ORGANIZATION (If applicable ) DOD SBIR Program Office F33615-86-C-3217 8c...flawed components requires the application of fracture mechanics wherein crack tip -tress intensity factors are used to provide a quantitative means

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

DOE PAGES

Zhang, Qingteng; Bahadur, Divya; Dufresne, Eric M.; ...

2017-10-25

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel, was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel), wave vector, and formation time (t f). We findmore » similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t fs via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.« less

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Qingteng; Bahadur, Divya; Dufresne, Eric M.

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel, was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel), wave vector, and formation time (t f). We findmore » similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t fs via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.« less

Dramatic effect of single-base mutation on the conformational dynamics of human telomeric G-quadruplex

PubMed Central

Lee, Ja Yil; Kim, D. S.

2009-01-01

Guanine-rich DNA sequences can form G-quadruplexes. These four-stranded structures are known to form in several genomic regions and to influence certain biological activities. Sometimes, the instability of G-quadruplexes causes the abnormal biological processes. Mutation is a culprit for the destabilization of G-quadruplexes, but the details of mutated G-quadruplexes are poorly understood. In this article, we investigated the conformational dynamics of single-base mutated human telomeric G-quadruplexes in the presence of K+ with single-molecule FRET spectroscopy. We observed that the replacement of single guanine by thymine in a G-track induces various folded structures, i.e. structural polymorphism. Moreover, direct observation of their dynamics revealed that a single-base mutation causes fast unfolding of folded states under physiological conditions. Furthermore, we found that the degree of destabilization varies according to mutation positions. When the central guanine of a G-track is replaced, the G-quadruplexes unfold quickly at any K+ concentrations and temperature. Meanwhile, outer-quartet mutated G-quadruplexes have heterogeneous dynamics at intermediate K+ concentrations and longstanding folded states at high K+ concentrations. Several factors such as base-stacking interaction and K+ coordination are responsible for the different dynamics according to the mutation position. PMID:19359361

Structure and dynamics of Ebola virus matrix protein VP40 by a coarse-grained Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Pandey, Ras; Farmer, Barry

Ebola virus matrix protein VP40 (consisting of 326 residues) plays a critical role in viral assembly and its functions such as regulation of viral transcription, packaging, and budding of mature virions into the plasma membrane of infected cells. How does the protein VP40 go through structural evolution during the viral life cycle remains an open question? Using a coarse-grained Monte Carlo simulation we investigate the structural evolution of VP40 as a function of temperature with the input of a knowledge-based residue-residue interaction. A number local and global physical quantities (e.g. mobility profile, contact map, radius of gyration, structure factor) are analyzed with our large-scale simulations. Our preliminary data show that the structure of the protein evolves through different state with well-defined morphologies which can be identified and quantified via a detailed analysis of structure factor.

Role of core excitation in (d ,p ) transfer reactions

NASA Astrophysics Data System (ADS)

Deltuva, A.; Ross, A.; Norvaišas, E.; Nunes, F. M.

2016-10-01

Background: Recent work found that core excitations can be important in extracting structure information from (d ,p ) reactions. Purpose: Our objective is to systematically explore the role of core excitation in (d ,p ) reactions and to understand the origin of the dynamical effects. Method: Based on the particle-rotor model of n +10Be , we generate a number of models with a range of separation energies (Sn=0.1 -5.0 MeV), while maintaining a significant core excited component. We then apply the latest extension of the momentum-space-based Faddeev method, including dynamical core excitation in the reaction mechanism to all orders, to the 10Be(d ,p )11Be -like reactions, and study the excitation effects for beam energies Ed=15 -90 MeV. Results: We study the resulting angular distributions and the differences between the spectroscopic factor that would be extracted from the cross sections, when including dynamical core excitation in the reaction, and that of the original structure model. We also explore how different partial waves affect the final cross section. Conclusions: Our results show a strong beam-energy dependence of the extracted spectroscopic factors that become smaller for intermediate beam energies. This dependence increases for loosely bound systems.

Data-driven sensor placement from coherent fluid structures

NASA Astrophysics Data System (ADS)

Manohar, Krithika; Kaiser, Eurika; Brunton, Bingni W.; Kutz, J. Nathan; Brunton, Steven L.

2017-11-01

Optimal sensor placement is a central challenge in the prediction, estimation and control of fluid flows. We reinterpret sensor placement as optimizing discrete samples of coherent fluid structures for full state reconstruction. This permits a drastic reduction in the number of sensors required for faithful reconstruction, since complex fluid interactions can often be described by a small number of coherent structures. Our work optimizes point sensors using the pivoted matrix QR factorization to sample coherent structures directly computed from flow data. We apply this sampling technique in conjunction with various data-driven modal identification methods, including the proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD). In contrast to POD-based sensors, DMD demonstrably enables the optimization of sensors for prediction in systems exhibiting multiple scales of dynamics. Finally, reconstruction accuracy from pivot sensors is shown to be competitive with sensors obtained using traditional computationally prohibitive optimization methods.

A novel vibration structure for dynamic balancing measurement

NASA Astrophysics Data System (ADS)

Qin, Peng; Cai, Ping; Hu, Qinghan; Li, Yingxia

2006-11-01

Based on the conception of instantaneous motion center in theoretical mechanics, the paper presents a novel virtual vibration structure for dynamic balancing measurement with high precision. The structural features and the unbalancing response characteristics of this vibration structure are analyzed in depth. The relation between the real measuring system and the virtual one is emphatically expounded. Theoretical analysis indicates that the flexibly hinged integrative plate spring sets holds fixed vibration center, with the result that this vibration system has the most excellent effect of plane separation. In addition, the sensors are mounted on the same longitudinal section. Thus the influence of phase error on the primary unbalance reduction ratio is eliminated. Furthermore, the performance changes in sensors caused by environmental factor have less influence on the accuracy of the measurement. The result for this system is more accurate measurement with lower requirement for a second correction run.

Bacterial Community Dynamics in Full-Scale Activated Sludge Bioreactors: Operational and Ecological Factors Driving Community Assembly and Performance

PubMed Central

Valentín-Vargas, Alexis; Toro-Labrador, Gladys; Massol-Deyá, Arturo A.

2012-01-01

The assembling of bacterial communities in conventional activated sludge (CAS) bioreactors was thought, until recently, to be chaotic and mostly unpredictable. Studies done over the last decade have shown that specific, and often, predictable random and non-random factors could be responsible for that process. These studies have also motivated a “structure–function” paradigm that is yet to be resolved. Thus, elucidating the factors that affect community assembly in the bioreactors is necessary for predicting fluctuations in community structure and function. For this study activated sludge samples were collected during a one-year period from two geographically distant CAS bioreactors of different size. Combining community fingerprinting analysis and operational parameters data with a robust statistical analysis, we aimed to identify relevant links between system performance and bacterial community diversity and dynamics. In addition to revealing a significant β-diversity between the bioreactors’ communities, results showed that the largest bioreactor had a less dynamic but more efficient and diverse bacterial community throughout the study. The statistical analysis also suggests that deterministic factors, as opposed to stochastic factors, may have a bigger impact on the community structure in the largest bioreactor. Furthermore, the community seems to rely mainly on mechanisms of resistance and functional redundancy to maintain functional stability. We suggest that the ecological theories behind the Island Biogeography model and the species-area relationship were appropriate to predict the assembly of bacterial communities in these CAS bioreactors. These results are of great importance for engineers and ecologists as they reveal critical aspects of CAS systems that could be applied towards improving bioreactor design and operation. PMID:22880016

Detecting brain dynamics during resting state: a tensor based evolutionary clustering approach

NASA Astrophysics Data System (ADS)

Al-sharoa, Esraa; Al-khassaweneh, Mahmood; Aviyente, Selin

2017-08-01

Human brain is a complex network with connections across different regions. Understanding the functional connectivity (FC) of the brain is important both during resting state and task; as disruptions in connectivity patterns are indicators of different psychopathological and neurological diseases. In this work, we study the resting state functional connectivity networks (FCNs) of the brain from fMRI BOLD signals. Recent studies have shown that FCNs are dynamic even during resting state and understanding the temporal dynamics of FCNs is important for differentiating between different conditions. Therefore, it is important to develop algorithms to track the dynamic formation and dissociation of FCNs of the brain during resting state. In this paper, we propose a two step tensor based community detection algorithm to identify and track the brain network community structure across time. First, we introduce an information-theoretic function to reduce the dynamic FCN and identify the time points that are similar topologically to combine them into a tensor. These time points will be used to identify the different FC states. Second, a tensor based spectral clustering approach is developed to identify the community structure of the constructed tensors. The proposed algorithm applies Tucker decomposition to the constructed tensors and extract the orthogonal factor matrices along the connectivity mode to determine the common subspace within each FC state. The detected community structure is summarized and described as FC states. The results illustrate the dynamic structure of resting state networks (RSNs), including the default mode network, somatomotor network, subcortical network and visual network.

Dynamics and unfolding pathway of chimeric azurin variants: insights from molecular dynamics simulation.

PubMed

Evoli, Stefania; Guzzi, Rita; Rizzuti, Bruno

2013-10-01

The spectroscopic, thermal, and functional properties of blue copper proteins can be modulated by mutations in the metal binding loop. Molecular dynamics simulation was used to compare the conformational properties of azurin and two chimeric variants, which were obtained by inserting into the azurin scaffold the copper binding loop of amicyanin and plastocyanin, respectively. Simulations at room temperature show that the proteins retain their overall structure and exhibit concerted motions among specific inner regions, as revealed by principal component analysis. Molecular dynamics at high temperature indicates that the first events in the unfolding pathway are structurally similar in the three proteins and unfolding starts from the region of the α-helix that is far from the metal binding loop. The results provide details of the denaturation process that are consistent with experimental data and in close agreement with other computational approaches, suggesting a distinct mechanism of unfolding of azurin and its chimeric variants. Moreover, differences observed in the dynamics of specific regions in the three proteins correlate with their thermal behavior, contributing to the determination of the basic factors that influence the stability.

State-Resolved Metal Nanoparticle Dynamics Viewed through the Combined Lenses of Ultrafast and Magneto-optical Spectroscopies.

PubMed

Zhao, Tian; Herbert, Patrick J; Zheng, Hongjun; Knappenberger, Kenneth L

2018-06-19

Electronic carrier dynamics play pivotal roles in the functional properties of nanomaterials. For colloidal metals, the mechanisms and influences of these dynamics are structure dependent. The coherent carrier dynamics of collective plasmon modes for nanoparticles (approximately 2 nm and larger) determine optical amplification factors that are important to applied spectroscopy techniques. In the nanocluster domain (sub-2 nm), carrier coupling to vibrational modes affects photoluminescence yields. The performance of photocatalytic materials featuring both nanoparticles and nanoclusters also depends on the relaxation dynamics of nonequilibrium charge carriers. The challenges for developing comprehensive descriptions of carrier dynamics spanning both domains are multifold. Plasmon coherences are short-lived, persisting for only tens of femtoseconds. Nanoclusters exhibit discrete carrier dynamics that can persist for microseconds in some cases. On this time scale, many state-dependent processes, including vibrational relaxation, charge transfer, and spin conversion, affect carrier dynamics in ways that are nonscalable but, rather, structure specific. Hence, state-resolved spectroscopy methods are needed for understanding carrier dynamics in the nanocluster domain. Based on these considerations, a detailed understanding of structure-dependent carrier dynamics across length scales requires an appropriate combination of spectroscopic methods. Plasmon mode-specific dynamics can be obtained through ultrafast correlated light and electron microscopy (UCLEM), which pairs interferometric nonlinear optical (INLO) with electron imaging methods. INLO yields nanostructure spectral resonance responses, which capture the system's homogeneous line width and coherence dynamics. State-resolved nanocluster dynamics can be obtained by pairing ultrafast with magnetic-optical spectroscopy methods. In particular, variable-temperature variable-field (VTVH) spectroscopies allow quantification of transient, excited states, providing quantification of important parameters such as spin and orbital angular momenta as well as the energy gaps that separate electronic fine structure states. Ultrafast two-dimensional electronic spectroscopy (2DES) can be used to understand how these details influence state-to-state carrier dynamics. In combination, VTVH and 2DES methods can provide chemists with detailed information regarding the structure-dependent and state-specific flow of energy through metal nanoclusters. In this Account, we highlight recent advances toward understanding structure-dependent carrier dynamics for metals spanning the sub-nanometer to tens of nanometers length scale. We demonstrate the use of UCLEM methods for arresting interband scattering effects. For sub-nanometer thiol-protected nanoclusters, we discuss the effectiveness of VTVH for distinguishing state-specific radiative recombination originating from a gold core versus organometallic protecting layers. This state specificity is refined further using femtosecond 2DES and two-color methods to isolate so-called superatom state dynamics and vibrationally mediated spin-conversion and emission processes. Finally, we discuss prospects for merging VTVH and 2DES methods into a single platform.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

DOE PAGES

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence; ...

2018-02-02

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f(q,τ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f(q,τ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

NASA Astrophysics Data System (ADS)

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence; Thurston, George M.; Vega, Michael; Gaillard, Elizabeth; Narayanan, Suresh; Sandy, Alec; Zhang, Qingteng; Dufresne, Eric M.; Foffi, Giuseppe; Grybos, Pawel; Kmon, Piotr; Maj, Piotr; Szczygiel, Robert

2018-02-01

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f (q ,τ ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Liquid Dynamics in high melting materials studied by inelastic X-ray scattering

NASA Astrophysics Data System (ADS)

Sinn, Harald; Alatas, Ahmet; Said, Ayman; Alp, Esen E.; Price, David L.; Saboungi, Marie Louis; Scheunemann, Richard

2004-03-01

The transport properties of high melting materials are of interest for a variety of applications, including geo-sciences, nuclear waste confinement and aerospace technology. While traditional methods of measuring transport properties are often extremely difficult due to the high reactivity of the melts, the combination of containerless levitation and inelastic X-ray scattering offers new insights in the microscopic dynamics of these liquids. Data on the dynamic structure factor of liquid aluminum oxide and liquid boron between 2000-2800 degree Celsius are discussed and related to several macroscopic quantities like sound velocity, viscosity and diffusion.

Complex networks under dynamic repair model

NASA Astrophysics Data System (ADS)

Chaoqi, Fu; Ying, Wang; Kun, Zhao; Yangjun, Gao

2018-01-01

Invulnerability is not the only factor of importance when considering complex networks' security. It is also critical to have an effective and reasonable repair strategy. Existing research on network repair is confined to the static model. The dynamic model makes better use of the redundant capacity of repaired nodes and repairs the damaged network more efficiently than the static model; however, the dynamic repair model is complex and polytropic. In this paper, we construct a dynamic repair model and systematically describe the energy-transfer relationships between nodes in the repair process of the failure network. Nodes are divided into three types, corresponding to three structures. We find that the strong coupling structure is responsible for secondary failure of the repaired nodes and propose an algorithm that can select the most suitable targets (nodes or links) to repair the failure network with minimal cost. Two types of repair strategies are identified, with different effects under the two energy-transfer rules. The research results enable a more flexible approach to network repair.

Static, Dynamic, and Fatigue Analysis of the Mechanical System of Ultrasonic Scanner for Inservice Inspection of Research Reactors

NASA Astrophysics Data System (ADS)

Awwaluddin, Muhammad; Kristedjo, K.; Handono, Khairul; Ahmad, H.

2018-02-01

This analysis is conducted to determine the effects of static and dynamic loads of the structure of mechanical system of Ultrasonic Scanner i.e., arm, column, and connection systems for inservice inspection of research reactors. The analysis is performed using the finite element method with 520 N static load. The correction factor of dynamic loads used is the Gerber mean stress correction (stress life). The results of the analysis show that the value of maximum equivalent von Mises stress is 1.3698E8 Pa for static loading and value of the maximum equivalent alternating stress is 1.4758E7 Pa for dynamic loading. These values are below the upper limit allowed according to ASTM A240 standards i.e. 2.05E8 Pa. The result analysis of fatigue life cycle are at least 1E6 cycle, so it can be concluded that the structure is in the high life cycle category.

All-atom molecular dynamics of virus capsids as drug targets

DOE PAGES

Perilla, Juan R.; Hadden, Jodi A.; Goh, Boon Chong; ...

2016-04-29

Virus capsids are protein shells that package the viral genome. Although their morphology and biological functions can vary markedly, capsids often play critical roles in regulating viral infection pathways. A detailed knowledge of virus capsids, including their dynamic structure, interactions with cellular factors, and the specific roles that they play in the replication cycle, is imperative for the development of antiviral therapeutics. The following Perspective introduces an emerging area of computational biology that focuses on the dynamics of virus capsids and capsid–protein assemblies, with particular emphasis on the effects of small-molecule drug binding on capsid structure, stability, and allosteric pathways.more » When performed at chemical detail, molecular dynamics simulations can reveal subtle changes in virus capsids induced by drug molecules a fraction of their size. Finally, the current challenges of performing all-atom capsid–drug simulations are discussed, along with an outlook on the applicability of virus capsid simulations to reveal novel drug targets.« less

All-atom molecular dynamics of virus capsids as drug targets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perilla, Juan R.; Hadden, Jodi A.; Goh, Boon Chong

Virus capsids are protein shells that package the viral genome. Although their morphology and biological functions can vary markedly, capsids often play critical roles in regulating viral infection pathways. A detailed knowledge of virus capsids, including their dynamic structure, interactions with cellular factors, and the specific roles that they play in the replication cycle, is imperative for the development of antiviral therapeutics. The following Perspective introduces an emerging area of computational biology that focuses on the dynamics of virus capsids and capsid–protein assemblies, with particular emphasis on the effects of small-molecule drug binding on capsid structure, stability, and allosteric pathways.more » When performed at chemical detail, molecular dynamics simulations can reveal subtle changes in virus capsids induced by drug molecules a fraction of their size. Finally, the current challenges of performing all-atom capsid–drug simulations are discussed, along with an outlook on the applicability of virus capsid simulations to reveal novel drug targets.« less

G12V Kras mutations in cervical cancer under virtual microscope of molecular dynamics simulations.

PubMed

Chen, X P; Xu, W H; Xu, D F; Fu, S M; Ma, Z C

2016-01-01

Kras mutations and cancers are common and their role in the progression of cancer is well known and elucidated. The present work is searching for the most deleterious mutation of the four found at codon 12 and 13 of Kras in cervical cancers using prediction servers; different servers were used to look into different factors that govern the protein function. The in silico results predicted G12V to be the most devastating; this particular mutation was then subjected to molecular dynamics simulation (MDS) for further analysis. The authors' approach of MDSs helped them to place the native and mutant structure under virtual microscope and observe their dynamics over time. The results generated are enlightening the effect of G12V variation on the dynamics of Kras. The structural variation between the native and mutant Kras over 50 nanoseconds (ns) run varied at every parameter checked and the results are in excellent agreement with the available experimental data.

Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain

PubMed Central

Loeffler, Hannes H; Winn, Martyn D

2013-01-01

The ectodomain of the human epidermal growth factor receptor (hEGFR) controls input to several cell signalling networks via binding with extracellular growth factors. To gain insight into the dynamics and ligand binding of the ectodomain, the hEGFR monomer was subjected to molecular dynamics simulation. The monomer was found to be substantially more flexible than the ectodomain dimer studied previously. Simulations where the endogeneous ligand EGF binds to either Subdomain I or Subdomain III, or where hEGFR is unbound, show significant differences in dynamics. The molecular mechanics Poisson–Boltzmann surface area method has been used to derive relative free energies of ligand binding, and we find that the ligand is capable of binding either subdomain with a slight preference for III. Alanine-scanning calculations for the effect of selected ligand mutants on binding reproduce the trends of affinity measurements. Taken together, these results emphasize the possible role of the ectodomain monomer in the initial step of ligand binding, and add details to the static picture obtained from crystal structures. Proteins 2013; 81:1931–1943. © 2013 The Authors. Proteins published by Wiley Periodicals, Inc. PMID:23760854

Temporal variations in a phytoplankton community in a subtropical reservoir: An interplay of extrinsic and intrinsic community effects.

PubMed

Yang, Wen; Zheng, Zhongming; Zheng, Cheng; Lu, Kaihong; Ding, Dewen; Zhu, Jinyong

2018-01-15

The phytoplankton community structure is potentially influenced by both extrinsic effects originating from the surrounding environment and intrinsic effects relying on interspecific interactions between two species. However, few studies have simultaneously considered both types of effects and assessed the relative importance of these factors. In this study, we used data collected over nine months (August 2012-May 2013) from a typical subtropical reservoir in southeast China to analyze the temporal variation of its phytoplankton community structure and develop a quantitative understanding of the extrinsic and intrinsic effects on phytoplankton community dynamics. Significant temporal variations were observed in environmental variables as well as the phytoplankton and zooplankton communities, whereas their variational trajectories and directions were entirely different. Variance partitioning analysis showed that extrinsic factors significantly explained only 31% of the variation in the phytoplankton community, thus suggesting that these factors were incomplete predictors of the community structure. Random forest-based models showed that 48% of qualified responsible phytoplankton species were more accurately predicted by phytoplankton-only models, which revealed clear effects of interspecific species-to-species interactions. Furthermore, we used association networks to model the interactions among phytoplankton, zooplankton and the environment. Network comparisons indicated that interspecific interactions were widely present in the phytoplankton community and dominated the network rather than those between phytoplankton and extrinsic factors. These findings expand the current understanding of the underlying mechanisms that govern phytoplankton community dynamics. Copyright © 2017 Elsevier B.V. All rights reserved.

Use of 1–4 interaction scaling factors to control the conformational equilibrium between α-helix and β-strand

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pang, Yuan-Ping, E-mail: pang@mayo.edu

Highlights: • 1–4 interaction scaling factors are used to adjust conformational energy. • This article reports the effects of these factors on protein conformations. • Reducing these factors changes a helix to a strand in molecular dynamics simulation. • Increasing these factors causes the reverse conformational change. • These factors control the conformational equilibrium between helix and strand. - Abstract: 1–4 interaction scaling factors are used in AMBER forcefields to reduce the exaggeration of short-range repulsion caused by the 6–12 Lennard-Jones potential and a nonpolarizable charge model and to obtain better agreements of small-molecule conformational energies with experimental data. However,more » the effects of these scaling factors on protein secondary structure conformations have not been investigated until now. This article reports the finding that the 1–4 interactions among the protein backbone atoms separated by three consecutive covalent bonds are more repulsive in the α-helix conformation than in two β-strand conformations. Therefore, the 1–4 interaction scaling factors of protein backbone torsions ϕ and ψ control the conformational equilibrium between α-helix and β-strand. Molecular dynamics simulations confirm that reducing the ϕ and ψ scaling factors readily converts the α-helix conformation of AcO-(AAQAA){sub 3}-NH{sub 2} to a β-strand conformation, and the reverse occurs when these scaling factors are increased. These results suggest that the ϕ and ψ scaling factors can be used to generate the α-helix or β-strand conformation in situ and to control the propensities of a forcefield for adopting secondary structure elements.« less

Aircraft Safety and Operating Problems. [conference

NASA Technical Reports Server (NTRS)

1976-01-01

Results of NASA research in the field of aircraft safety and operating problems are discussed. Topics include: (1) terminal area operations, (2) flight dynamics and control; (3) ground operations; (4) atmospheric environment; (5) structures and materials; (6) powerplants; (7) noise; and (8) human factors engineering.

Loop conformation and dynamics of the Escherichia coli HPPK apo-enzyme and its binary complex with MgATP.

PubMed

Yang, Rong; Lee, Matthew C; Yan, Honggao; Duan, Yong

2005-07-01

Comparison of the crystallographic and NMR structures of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase (HPPK) suggests that the enzyme may undergo significant conformational change upon binding to its first substrate, ATP. Two of the three surface loops (loop 2 and loop 3) accounting for most of the conformational differences appear to be confined by crystal contacts, raising questions about the putative large-scale induced-fit conformational change of HPPK and the functional roles of the conserved side-chain residues on the loops. To investigate the loop dynamics in crystal-free environment, we carried out molecular dynamics and locally enhanced sampling simulations of the apo-enzyme and the HPPK.MgATP complex. Our simulations showed that the crystallographic B-factors underestimated the loop dynamics considerably. We found that the open-conformation of loop 3 in the binary complex is accessible to the apo-enzyme and is the favored conformation in solution phase. These results revise our previous view of HPPK-substrate interactions and the associated functional mechanism of conformational change. The lessons learned here offer valuable structural insights into the workings of HPPK and should be useful for structure-based drug design.

PREFACE: International Symposium on Dynamic Deformation and Fracture of Advanced Materials (D2FAM 2013)

NASA Astrophysics Data System (ADS)

Silberschmidt, Vadim V.

2013-07-01

Intensification of manufacturing processes and expansion of usability envelopes of modern components and structures in many cases result in dynamic loading regimes that cannot be resented adequately employing quasi-static formulations of respective problems of solid mechanics. Specific features of dynamic deformation, damage and fracture processes are linked to various factors, most important among them being: a transient character of load application; complex scenarios of propagation, attenuation and reflection of stress waves in real materials, components and structures; strain-rate sensitivity of materials properties; various thermo-mechanical regimes. All these factors make both experimental characterisation and theoretical (analytical and numerical) analysis of dynamic deformation and fracture rather challenging; for instance, besides dealing with a spatial realisation of these processes, their evolution with time should be also accounted for. To meet these challenges, an International Symposium on Dynamic Deformation and Fracture of Advanced Materials D2FAM 2013 was held on 9-11 September 2013 in Loughborough, UK. Its aim was to bring together specialists in mechanics of materials, applied mathematics, physics, continuum mechanics, materials science as well as various areas of engineering to discuss advances in experimental and theoretical analysis, and numerical simulations of dynamic mechanical phenomena. Some 50 papers presented at the Symposium by researchers from 12 countries covered various topics including: high-strain-rate loading and deformation; dynamic fracture; impact and blast loading; high-speed penetration; impact fatigue; damping properties of advanced materials; thermomechanics of dynamic loading; stress waves in micro-structured materials; simulation of failure mechanisms and damage accumulation; processes in materials under dynamic loading; a response of components and structures to harsh environment. The materials discussed at D2FAM 2013 ranged from traditional ones such as metals, alloys, polymers and composites to advanced and emerging materials, such as foams, cellular materials and metallic glasses, as well as bio-materials. Within the framework of the Symposium, a Special Session 'Parametric Resonance, Vibro-impact and Related Phenomena' was organised by partners of the FP7 IAPP project PARM-2: 'Vibro-impact machines based on parametric resonance: Concepts, mathematical modelling, experimental verification and implementation.' The Session focused on the topics, directly related to the project: excitation, stabilization, control and applications of parametric resonance (PR); multiple degrees of freedom of PR-excited systems; basic principles of PR-based macro and micro tools; design and technological aspects of PR-based machines; vibro-assisted machining; fatigue under high-amplitude vibro-impact conditions and corresponding optimal design; localisation near defects in dynamic response of elastic lattices and structures; dispersive waves and dynamic fracture in non-uniform lattice systems; thermally induced surface-breaking cracks, etc. This issue presents a selection of research papers presented at the International Symposium on Dynamic Deformation and Fracture of Advanced Materials D2FAM 2013. The Symposium Organisers would like to acknowledge its sponsors: Institute of Physics, International Centre of Vibro-Impact Systems and Marie Curie Action: Industry-Academia Partnerships and Pathways of the Seventh Framework Programme (FP7) of the European Commission (PARM-2 consortium). The PARM-2 consortium sponsored twenty scholarships for early-stage researchers to participate in this Symposium.

General properties of quantum optical systems in a strong field limit

NASA Technical Reports Server (NTRS)

Chumakov, S. M.; Klimov, Andrei B.

1994-01-01

We investigate the dynamics of an arbitrary atomic system (n-level atoms or many n-level atoms) interacting with a resonant quantized mode of an em field. If the initial field state is a coherent state with a large photon number then the system dynamics possesses some general features, independently of the particular structure of the atomic system. Namely, trapping states, factorization of the wave function, collapses and revivals of the atomic energy oscillations are discussed.

Modeling, molecular dynamics, and docking assessment of transcription factor rho: a potential drug target in Brucella melitensis 16M

PubMed Central

Pradeepkiran, Jangampalli Adi; Kumar, Konidala Kranthi; Kumar, Yellapu Nanda; Bhaskar, Matcha

2015-01-01

The zoonotic disease brucellosis, a chronic condition in humans affecting renal and cardiac systems and causing osteoarthritis, is caused by Brucella, a genus of Gram-negative, facultative, intracellular pathogens. The mode of transmission and the virulence of the pathogens are still enigmatic. Transcription regulatory elements, such as rho proteins, play an important role in the termination of transcription and/or the selection of genes in Brucella. Adverse effects of the transcription inhibitors play a key role in the non-successive transcription challenges faced by the pathogens. In the investigation presented here, we computationally predicted the transcription termination factor rho (TtFRho) inhibitors against Brucella melitensis 16M via a structure-based method. In view the unknown nature of its crystal structure, we constructed a robust three-dimensional homology model of TtFRho’s structure by comparative modeling with the crystal structure of the Escherichia coli TtFRho (Protein Data Bank ID: 1PVO) as a template in MODELLER (v 9.10). The modeled structure was optimized by applying a molecular dynamics simulation for 2 ns with the CHARMM (Chemistry at HARvard Macromolecular Mechanics) 27 force field in NAMD (NAnoscale Molecular Dynamics program; v 2.9) and then evaluated by calculating the stereochemical quality of the protein. The flexible docking for the interaction phenomenon of the template consists of ligand-related inhibitor molecules from the ZINC (ZINC Is Not Commercial) database using a structure-based virtual screening strategy against minimized TtFRho. Docking simulations revealed two inhibitors compounds – ZINC24934545 and ZINC72319544 – that showed high binding affinity among 2,829 drug analogs that bind with key active-site residues; these residues are considered for protein-ligand binding and unbinding pathways via steered molecular dynamics simulations. Arg215 in the model plays an important role in the stability of the protein-ligand complex via a hydrogen bonding interaction by aromatic-π contacts, and the ADMET (absorption, distribution, metabolism, and excretion) analysis of best leads indicate nontoxic in nature with good potential for drug development. PMID:25848225

Mapping the Structural and Dynamical Features of Multiple p53 DNA Binding Domains: Insights into Loop 1 Intrinsic Dynamics

PubMed Central

Lukman, Suryani; Lane, David P.; Verma, Chandra S.

2013-01-01

The transcription factor p53 regulates cellular integrity in response to stress. p53 is mutated in more than half of cancerous cells, with a majority of the mutations localized to the DNA binding domain (DBD). In order to map the structural and dynamical features of the DBD, we carried out multiple copy molecular dynamics simulations (totaling 0.8 μs). Simulations show the loop 1 to be the most dynamic element among the DNA-contacting loops (loops 1-3). Loop 1 occupies two major conformational states: extended and recessed; the former but not the latter displays correlations in atomic fluctuations with those of loop 2 (~24 Å apart). Since loop 1 binds to the major groove whereas loop 2 binds to the minor groove of DNA, our results begin to provide some insight into the possible mechanism underpinning the cooperative nature of DBD binding to DNA. We propose (1) a novel mechanism underlying the dynamics of loop 1 and the possible tread-milling of p53 on DNA and (2) possible mutations on loop 1 residues to restore the transcriptional activity of an oncogenic mutation at a distant site. PMID:24324553

Diffusive dynamics during the high-to-low density transition in amorphous ice

DOE PAGES

Perakis, Fivos; Amann-Winkel, Katrin; Lehmkuhler, Felix; ...

2017-06-26

Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distributionmore » function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. In conclusion, the diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid–liquid transition in the ultraviscous regime.« less

Diffusive dynamics during the high-to-low density transition in amorphous ice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perakis, Fivos; Amann-Winkel, Katrin; Lehmkuhler, Felix

Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distributionmore » function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. In conclusion, the diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid–liquid transition in the ultraviscous regime.« less

Diffusive dynamics during the high-to-low density transition in amorphous ice

NASA Astrophysics Data System (ADS)

Perakis, Fivos; Amann-Winkel, Katrin; Lehmkühler, Felix; Sprung, Michael; Mariedahl, Daniel; Sellberg, Jonas A.; Pathak, Harshad; Späh, Alexander; Cavalca, Filippo; Schlesinger, Daniel; Ricci, Alessandro; Jain, Avni; Massani, Bernhard; Aubree, Flora; Benmore, Chris J.; Loerting, Thomas; Grübel, Gerhard; Pettersson, Lars G. M.; Nilsson, Anders

2017-08-01

Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distribution function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. The diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid-liquid transition in the ultraviscous regime.

A Target-Less Vision-Based Displacement Sensor Based on Image Convex Hull Optimization for Measuring the Dynamic Response of Building Structures.

PubMed

Choi, Insub; Kim, JunHee; Kim, Donghyun

2016-12-08

Existing vision-based displacement sensors (VDSs) extract displacement data through changes in the movement of a target that is identified within the image using natural or artificial structure markers. A target-less vision-based displacement sensor (hereafter called "TVDS") is proposed. It can extract displacement data without targets, which then serve as feature points in the image of the structure. The TVDS can extract and track the feature points without the target in the image through image convex hull optimization, which is done to adjust the threshold values and to optimize them so that they can have the same convex hull in every image frame and so that the center of the convex hull is the feature point. In addition, the pixel coordinates of the feature point can be converted to physical coordinates through a scaling factor map calculated based on the distance, angle, and focal length between the camera and target. The accuracy of the proposed scaling factor map was verified through an experiment in which the diameter of a circular marker was estimated. A white-noise excitation test was conducted, and the reliability of the displacement data obtained from the TVDS was analyzed by comparing the displacement data of the structure measured with a laser displacement sensor (LDS). The dynamic characteristics of the structure, such as the mode shape and natural frequency, were extracted using the obtained displacement data, and were compared with the numerical analysis results. TVDS yielded highly reliable displacement data and highly accurate dynamic characteristics, such as the natural frequency and mode shape of the structure. As the proposed TVDS can easily extract the displacement data even without artificial or natural markers, it has the advantage of extracting displacement data from any portion of the structure in the image.

Structure, dynamics and folding of an immunoglobulin domain of the gelation factor (ABP-120) from Dictyostelium discoideum.

PubMed

Hsu, Shang-Te Danny; Cabrita, Lisa D; Fucini, Paola; Dobson, Christopher M; Christodoulou, John

2009-05-15

We have carried out a detailed structural and dynamical characterisation of the isolated fifth repeat of the gelation factor (ABP-120) from Dictyostelium discoideum (ddFLN5) by NMR spectroscopy to provide a basis for studies of co-translational folding on the ribosome of this immunoglobulin-like domain. The isolated ddFLN5 can fold autonomously in solution into a structure that resembles very closely the crystal structure of the domain in a construct in which the adjacent sixth repeat (ddFLN6) is covalently linked to its C-terminus in tandem but deviates locally from a second crystal structure in which ddFLN5 is flanked by ddFLN4 and ddFLN6 at both N- and C-termini. Conformational fluctuations were observed via (15)N relaxation methods and are primarily localised in the interstrand loops that encompass the C-terminal hemisphere. These fluctuations are distinct in location from the region where line broadening is observed in ddFLN5 when attached to the ribosome as part of a nascent chain. This observation supports the conclusion that the broadening is associated with interactions with the ribosome surface [Hsu, S. T. D., Fucini, P., Cabrita, L. D., Launay, H., Dobson, C. M. & Christodoulou, J. (2007). Structure and dynamics of a ribosome-bound nascent chain by NMR spectroscopy. Proc. Natl. Acad. Sci. USA, 104, 16516-16521]. The unfolding of ddFLN5 induced by high concentrations of urea shows a low population of a folding intermediate, as inferred from an intensity-based analysis, a finding that differs from that of ddFLN5 as a ribosome-bound nascent chain. These results suggest that interesting differences in detail may exist between the structure of the domain in isolation and when linked to the ribosome and between protein folding in vitro and the folding of a nascent chain as it emerges from the ribosome.

Contact structure, mobility, environmental impact and behaviour: the importance of social forces to infectious disease dynamics and disease ecology.

PubMed

Arthur, Ronan F; Gurley, Emily S; Salje, Henrik; Bloomfield, Laura S P; Jones, James H

2017-05-05

Human factors, including contact structure, movement, impact on the environment and patterns of behaviour, can have significant influence on the emergence of novel infectious diseases and the transmission and amplification of established ones. As anthropogenic climate change alters natural systems and global economic forces drive land-use and land-cover change, it becomes increasingly important to understand both the ecological and social factors that impact infectious disease outcomes for human populations. While the field of disease ecology explicitly studies the ecological aspects of infectious disease transmission, the effects of the social context on zoonotic pathogen spillover and subsequent human-to-human transmission are comparatively neglected in the literature. The social sciences encompass a variety of disciplines and frameworks for understanding infectious diseases; however, here we focus on four primary areas of social systems that quantitatively and qualitatively contribute to infectious diseases as social-ecological systems. These areas are social mixing and structure, space and mobility, geography and environmental impact, and behaviour and behaviour change. Incorporation of these social factors requires empirical studies for parametrization, phenomena characterization and integrated theoretical modelling of social-ecological interactions. The social-ecological system that dictates infectious disease dynamics is a complex system rich in interacting variables with dynamically significant heterogeneous properties. Future discussions about infectious disease spillover and transmission in human populations need to address the social context that affects particular disease systems by identifying and measuring qualitatively important drivers.This article is part of the themed issue 'Opening the black box: re-examining the ecology and evolution of parasite transmission'. © 2017 The Author(s).

The association of marital relationship and perceived social support with mental health of women in Pakistan

PubMed Central

2013-01-01

Background Marital circumstances have been indicated to be a salient risk factor for disproportionately high prevalence of depression and anxiety among Pakistani women. Although social support is a known buffer of psychological distress, there is no clear evidence as to how different aspects of marital relations interact and associate with depression and anxiety in the lives of Pakistani married women and the role of social supports in the context of their marriage. Methods Two hundred seventy seven married women were recruited from Rawalpindi district of Pakistan using a door knocking approach to psychometrically evaluate five scales for use in the Pakistani context. A confirmatory factor analysis approach was used to investigate the underlying factor structure of Couple satisfaction Index (CSI-4), Locke-Wallace Marital Adjustment Test (LWMAT), Relationship Dynamic Scale (RDS), Multidimensional Scale for Perceived Social Support (MSPSS) and the Hospital Anxiety and Depression Scale (HADS). The interplay of the constructs underlying the three aspects of marital relations, and the role of social support on the mental health of married Pakistani women were examined using the Structural Equation Model. Results The factor structures of MSPSS, CSI-4, LWMAT, RDS and HADS were similar to the findings reported in the developed and developing countries. Perceived higher social support reduces the likelihood of depression and anxiety by enhancing positive relationship as reflected by a low score on the relationship dynamics scale which decreases CMD symptoms. Moreover, perceived higher social support is positively associated with marital adjustment directly and indirectly through relationship dynamics which is associated with the reduced risk of depression through the increased level of reported marital satisfaction. Nuclear family structure, low level of education and higher socio-economic status were significantly associated with increased risk of mental illness among married women. Conclusion Findings of this study support the importance of considering elements of marital relationship: satisfaction, adjustment and negative interactions which can be prioritized to increase the efficiency of marital interventions. It also highlights the role of social support in the context of marital relationships among Pakistani women. Furthermore, the study presents the etiological models of depression and anxiety with reference to the above. PMID:25226599

The association of marital relationship and perceived social support with mental health of women in Pakistan.

PubMed

Qadir, Farah; Khalid, Amna; Haqqani, Sabahat; Zill-e-Huma; Medhin, Girmay

2013-12-09

Marital circumstances have been indicated to be a salient risk factor for disproportionately high prevalence of depression and anxiety among Pakistani women. Although social support is a known buffer of psychological distress, there is no clear evidence as to how different aspects of marital relations interact and associate with depression and anxiety in the lives of Pakistani married women and the role of social supports in the context of their marriage. Two hundred seventy seven married women were recruited from Rawalpindi district of Pakistan using a door knocking approach to psychometrically evaluate five scales for use in the Pakistani context. A confirmatory factor analysis approach was used to investigate the underlying factor structure of Couple satisfaction Index (CSI-4), Locke-Wallace Marital Adjustment Test (LWMAT), Relationship Dynamic Scale (RDS), Multidimensional Scale for Perceived Social Support (MSPSS) and the Hospital Anxiety and Depression Scale (HADS). The interplay of the constructs underlying the three aspects of marital relations, and the role of social support on the mental health of married Pakistani women were examined using the Structural Equation Model. The factor structures of MSPSS, CSI-4, LWMAT, RDS and HADS were similar to the findings reported in the developed and developing countries. Perceived higher social support reduces the likelihood of depression and anxiety by enhancing positive relationship as reflected by a low score on the relationship dynamics scale which decreases CMD symptoms. Moreover, perceived higher social support is positively associated with marital adjustment directly and indirectly through relationship dynamics which is associated with the reduced risk of depression through the increased level of reported marital satisfaction. Nuclear family structure, low level of education and higher socio-economic status were significantly associated with increased risk of mental illness among married women. Findings of this study support the importance of considering elements of marital relationship: satisfaction, adjustment and negative interactions which can be prioritized to increase the efficiency of marital interventions. It also highlights the role of social support in the context of marital relationships among Pakistani women. Furthermore, the study presents the etiological models of depression and anxiety with reference to the above.

Aeroelastic modeling for the FIT (Functional Integration Technology) team F/A-18 simulation

NASA Technical Reports Server (NTRS)

Zeiler, Thomas A.; Wieseman, Carol D.

1989-01-01

As part of Langley Research Center's commitment to developing multidisciplinary integration methods to improve aerospace systems, the Functional Integration Technology (FIT) team was established to perform dynamics integration research using an existing aircraft configuration, the F/A-18. An essential part of this effort has been the development of a comprehensive simulation modeling capability that includes structural, control, and propulsion dynamics as well as steady and unsteady aerodynamics. The structural and unsteady aerodynamics contributions come from an aeroelastic mode. Some details of the aeroelastic modeling done for the Functional Integration Technology (FIT) team research are presented. Particular attention is given to work done in the area of correction factors to unsteady aerodynamics data.

Short Time Impulse Response Function (STIRF) for automatic evaluation of the variation of the dynamic parameters of reinforced concrete framed structures during strong earthquakes.

NASA Astrophysics Data System (ADS)

Carlo Ponzo, Felice; Ditommaso, Rocco

2015-04-01

This study presents an innovative strategy for automatic evaluation of the variable fundamental frequency and related damping factor of nonlinear structures during strong motion phases. Most of methods for damage detection are based on the assessment of the variations of the dynamic parameters characterizing the monitored structure. A crucial aspect of these methods is the automatic and accurate estimation of both structural eigen-frequencies and related damping factors also during the nonlinear behaviour. A new method, named STIRF (Short-Time Impulse Response Function - STIRF), based on the nonlinear interferometric analysis combined with the Fourier Transform (FT) here is proposed in order to allow scientists and engineers to characterize frequencies and damping variations of a monitored structure. The STIRF approach helps to overcome some limitation derived from the use of techniques based on simple Fourier Transform. These latter techniques provide good results when the response of the monitored system is stationary, but fails when the system exhibits a non-stationary, time-varying behaviour: even non-stationary input, soil-foundation and/or adjacent structures interaction phenomena can show the inadequacy of classic techniques to analysing the nonlinear and/or non-stationary behaviour of structures. In fact, using this kind of approach it is possible to improve some of the existing methods for the automatic damage detection providing stable results also during the strong motion phase. Results are consistent with those expected if compared with other techniques. The main advantage derived from the use of the proposed approach (STIRF) for Structural Health Monitoring is based on the simplicity of the interpretation of the nonlinear variations of the fundamental frequency and the related equivalent viscous damping factor. The proposed methodology has been tested on both numerical and experimental models also using data retrieved from shaking table tests. Based on the results provided in this study, the methodology seems to be able to evaluate fast variations (over time) of dynamic parameters of a generic reinforced concrete framed structure. Further analyses are necessary to better calibrate the length of the moving time-window (in order to minimize the spurious frequency within each Interferometric Response Function evaluated on both weak and strong motion phases) and to verify the possibility to use the STIRF to analyse the nonlinear behaviour of general systems. Acknowledgements This study was partially funded by the Italian Civil Protection Department within the project DPC-RELUIS 2014 - RS4 ''Seismic observatory of structures and health monitoring''. References R. Ditommaso, F.C. Ponzo (2015). Automatic evaluation of the fundamental frequency variations and related damping factor of reinforced concrete framed structures using the Short Time Impulse Response Function (STIRF). Engineering Structures, 82 (2015), 104-112. http://dx.doi.org/10.1016/j.engstruct.2014.10.023.

Rating of Dynamic Coefficient for Simple Beam Bridge Design on High-Speed Railways

NASA Astrophysics Data System (ADS)

Diachenko, Leonid; Benin, Andrey; Smirnov, Vladimir; Diachenko, Anastasia

2018-06-01

The aim of the work is to improve the methodology for the dynamic computation of simple beam spans during the impact of high-speed trains. Mathematical simulation utilizing numerical and analytical methods of structural mechanics is used in the research. The article analyses parameters of the effect of high-speed trains on simple beam spanning bridge structures and suggests a technique of determining of the dynamic index to the live load. Reliability of the proposed methodology is confirmed by results of numerical simulation of high-speed train passage over spans with different speeds. The proposed algorithm of dynamic computation is based on a connection between maximum acceleration of the span in the resonance mode of vibrations and the main factors of stress-strain state. The methodology allows determining maximum and also minimum values of the main efforts in the construction that makes possible to perform endurance tests. It is noted that dynamic additions for the components of the stress-strain state (bending moments, transverse force and vertical deflections) are different. This condition determines the necessity for differentiated approach to evaluation of dynamic coefficients performing design verification of I and II groups of limiting state. The practical importance: the methodology of determining the dynamic coefficients allows making dynamic calculation and determining the main efforts in split beam spans without numerical simulation and direct dynamic analysis that significantly reduces the labour costs for design.

HRD Motif as the Central Hub of the Signaling Network for Activation Loop Autophosphorylation in Abl Kinase.

PubMed

La Sala, Giuseppina; Riccardi, Laura; Gaspari, Roberto; Cavalli, Andrea; Hantschel, Oliver; De Vivo, Marco

2016-11-08

A number of structural factors modulate the activity of Abelson (Abl) tyrosine kinase, whose deregulation is often related to oncogenic processes. First, only the open conformation of the Abl kinase domain's activation loop (A-loop) favors ATP binding to the catalytic cleft. In this regard, the trans-autophosphorylation of the Y412 residue, which is located along the A-loop, favors the stability of the open conformation, in turn enhancing Abl activity. Another key factor for full Abl activity is the formation of active conformations of the catalytic DFG motif in the Abl kinase domain. Furthermore, binding of the SH2 domain to the N-lobe of the Abl kinase was recently demonstrated to have a long-range allosteric effect on the stabilization of the A-loop open state. Intriguingly, these distinct structural factors imply a complex signal transmission network for controlling the A-loop's flexibility and conformational preference for optimal Abl function. However, the exact dynamical features of this signal transmission network structure remain unclear. Here, we report on microsecond-long molecular dynamics coupled with enhanced sampling simulations of multiple Abl model systems, in the presence or absence of the SH2 domain and with the DFG motif flipped in two ways (in or out conformation). Through comparative analysis, our simulations augment the interpretation of the existing Abl experimental data, revealing a dynamical network of interactions that interconnect SH2 domain binding with A-loop plasticity and Y412 autophosphorylation in Abl. This signaling network engages the DFG motif and, importantly, other conserved structural elements of the kinase domain, namely, the EPK-ELK H-bond network and the HRD motif. Our results show that the signal propagation for modulating the A-loop spatial localization is highly dependent on the HRD motif conformation, which thus acts as the central hub of this (allosteric) signaling network controlling Abl activation and function.

Short-time dynamics of lysozyme solutions with competing short-range attraction and long-range repulsion: Experiment and theory

NASA Astrophysics Data System (ADS)

Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas

2018-02-01

Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi-quantitative predictions of diffusion properties and viscosity of solutions of globular proteins are possible given only the equilibrium structure factor of proteins. Furthermore, we explore the effects of changing the attraction strength on H(q) and η.

Are event-related potentials to dynamic facial expressions of emotion related to individual differences in the accuracy of processing facial expressions and identity?

PubMed

Recio, Guillermo; Wilhelm, Oliver; Sommer, Werner; Hildebrandt, Andrea

2017-04-01

Despite a wealth of knowledge about the neural mechanisms behind emotional facial expression processing, little is known about how they relate to individual differences in social cognition abilities. We studied individual differences in the event-related potentials (ERPs) elicited by dynamic facial expressions. First, we assessed the latent structure of the ERPs, reflecting structural face processing in the N170, and the allocation of processing resources and reflexive attention to emotionally salient stimuli, in the early posterior negativity (EPN) and the late positive complex (LPC). Then we estimated brain-behavior relationships between the ERP factors and behavioral indicators of facial identity and emotion-processing abilities. Structural models revealed that the participants who formed faster structural representations of neutral faces (i.e., shorter N170 latencies) performed better at face perception (r = -.51) and memory (r = -.42). The N170 amplitude was not related to individual differences in face cognition or emotion processing. The latent EPN factor correlated with emotion perception (r = .47) and memory (r = .32), and also with face perception abilities (r = .41). Interestingly, the latent factor representing the difference in EPN amplitudes between the two neutral control conditions (chewing and blinking movements) also correlated with emotion perception (r = .51), highlighting the importance of tracking facial changes in the perception of emotional facial expressions. The LPC factor for negative expressions correlated with the memory for emotional facial expressions. The links revealed between the latency and strength of activations of brain systems and individual differences in processing socio-emotional information provide new insights into the brain mechanisms involved in social communication.

Determination of the hydrogen-bond network and the ferrimagnetic structure of a rockbridgeite-type compound, [Formula: see text].

PubMed

Röska, B; Park, S-H; Behal, D; Hess, K-U; Günther, A; Benka, G; Pfleiderer, C; Hoelzel, M; Kimura, T

2018-06-13

Applying neutron powder diffraction, four unique hydrogen positions were determined in a rockbridgeite-type compound, [Formula: see text] [Formula: see text]. Its honeycomb-like H-bond network running without interruption along the crystallographic [Formula: see text] axis resembles those in alkali sulphatic and arsenatic oxyhydroxides. They provide the so-called dynamically disordered H-bond network over which protons are superconducting in a vehicle mechanism. This is indicated by dramatic increases of dielectric constant and loss factor at room temperature. The relevance of static and dynamic disorder of OH and HOH groups are explained in terms of a high number of structural defects at octahedral chains alternatingly half-occupied by [Formula: see text] cations. The structure is built up by unusual octahedral doublet, triplet, and quartet clusters of aliovalent 3d transition metal cations, predicting complicate magnetic ordering and interaction. The ferrimagnetic structure below the Curie temperature [Formula: see text]-83 K could be determined from the structure analysis with neutron diffraction data at 25 K.

[The structure of psychopathology associated with addictive disorders, against alcohol addiction and the possibility of it's neurometabolic correction in the elderly].

PubMed

Belov, V G; Parfenov, Iu A; Zaplutanov, V A; Khaĭrutdinov, D R

2013-01-01

The article presents the analysis of the structure and dynamics of psychopathology associated with addictive disorders in elderly patients with alcohol dependence. In terms of syndromic approach the structure of neurotic disease in elderly patients with a verified diagnosis of mental and behavioral disorders associated with alcohol consumption was evaluated. In the overall structure of neurotic pathology in these patients the analysis of symptoms of neurotic diseases, the research of the structure of syndromes and their dynamics were carried out, as well as the patient's attitude to the disease and to its manifestations was determined. A factor model of the pathogenesis of neurotic pathology connected with mental and behavioral disorders due to alcohol use in elderly patients was developed. The high clinical effectiveness of the drug "Cytoflavin" used in the reduction of psychiatric symptoms in patients aged from 62 to 74 years with a diagnosis of mental and behavioral disorders associated with alcohol consumption has been shown.

Loads and low frequency dynamics data base: Version 1.1 November 8, 1985. [Space Shuttles

NASA Technical Reports Server (NTRS)

Garba, J. A. (Editor)

1985-01-01

Structural design data for the Shuttle are presented in the form of a data base. The data can be used by designers of Shuttle experiments to assure compliance with Shuttle safety and structural verification requirements. A glossary of Shuttle design terminology is given, and the principal safety requirements of Shuttle are summarized. The Shuttle design data are given in the form of load factors.

The Further Evolution of Cooperation

NASA Astrophysics Data System (ADS)

Axelrod, Robert; Dion, Douglas

1988-12-01

Axelrod's model of the evolution of cooperation was based on the iterated Prisoner's Dilemma. Empirical work following this approach has helped establish the prevalence of cooperation based on reciprocity. Theoretical work has led to a deeper understanding of the role of other factors in the evolution of cooperation: the number of players, the range of possible choices, variation in the payoff structure, noise, the shadow of the future, population dynamics, and population structure.

Tensile behaviour of geopolymer-based materials under medium and high strain rates

NASA Astrophysics Data System (ADS)

Menna, Costantino; Asprone, Domenico; Forni, Daniele; Roviello, Giuseppina; Ricciotti, Laura; Ferone, Claudio; Bozza, Anna; Prota, Andrea; Cadoni, Ezio

2015-09-01

Geopolymers are a promising class of inorganic materials typically obtained from an alluminosilicate source and an alkaline solution, and characterized by an amorphous 3-D framework structure. These materials are particularly attractive for the construction industry due to mechanical and environmental advantages they exhibit compared to conventional systems. Indeed, geopolymer-based concretes represent a challenge for the large scale uses of such a binder material and many research studies currently focus on this topic. However, the behaviour of geopolymers under high dynamic loads is rarely investigated, even though it is of a fundamental concern for the integrity/vulnerability assessment under extreme dynamic events. The present study aims to investigate the effect of high dynamic loading conditions on the tensile behaviour of different geopolymer formulations. The dynamic tests were performed under different strain rates by using a Hydro-pneumatic machine and a modified Hopkinson bar at the DynaMat laboratory of the University of Applied Sciences of Southern Switzerland. The results are processed in terms of stress-strain relationships and strength dynamic increase factor at different strain-rate levels. The dynamic increase factor was also compared with CEB recommendations. The experimental outcomes can be used to assess the constitutive laws of geopolymers under dynamic load conditions and implemented into analytical models.

The structure and protein binding of amyloid-specific dye reagents.

PubMed

Stopa, Barbara; Piekarska, Barbara; Konieczny, Leszek; Rybarska, Janina; Spólnik, Paweł; Zemanek, Grzegorz; Roterman, Irena; Król, Marcin

2003-01-01

The self-assembling tendency and protein complexation capability of dyes related to Congo red and also some dyes of different structure were compared to explain the mechanism of Congo red binding and the reason for its specific affinity for beta-structure. Complexation with proteins was measured directly and expressed as the number of dye molecules bound to heat-aggregated IgG and to two light chains with different structural stability. Binding of dyes to rabbit antibodies was measured indirectly as the enhancement effect of the dye on immune complex formation. Self-assembling was tested using dynamic light scattering to measure the size of the supramolecular assemblies. In general the results show that the supramolecular form of a dye is the main factor determining its complexation capability. Dyes that in their compact supramolecular organization are ribbon-shaped may adhere to polypeptides of beta-conformation due to the architectural compatibility in this unique structural form. The optimal fit in complexation seems to depend on two contradictory factors involving, on the one hand, the compactness of the non-covalently stabilized supramolecular ligand, and the dynamic character producing its plasticity on the other. As a result, the highest protein binding capability is shown by dyes with a moderate self-assembling tendency, while those arranging into either very rigid or very unstable supramolecular entities are less able to bind.

Transport Properties of the Nuclear Pasta Phase with Quantum Molecular Dynamics

NASA Astrophysics Data System (ADS)

Nandi, Rana; Schramm, Stefan

2018-01-01

We study the transport properties of nuclear pasta for a wide range of density, temperature, and proton fractions, relevant for different astrophysical scenarios adopting a quantum molecular dynamics model. In particular, we estimate the values of shear viscosity as well as electrical and thermal conductivities by calculating the static structure factor S(q) using simulation data. In the density and temperature range where the pasta phase appears, the static structure factor shows irregular behavior. The presence of a slab phase greatly enhances the peak in S(q). However, the effect of irregularities in S(q) on the transport coefficients is not very dramatic. The values of all three transport coefficients are found to have the same orders of magnitude as found in theoretical calculations for the inner crust matter of neutron stars without the pasta phase; therefore, the values are in contrast to earlier speculations that a pasta layer might be highly resistive, both thermally and electrically.

Co-transcriptional nuclear actin dynamics

PubMed Central

Percipalle, Piergiorgio

2013-01-01

Actin is a key player for nuclear structure and function regulating both chromosome organization and gene activity. In the cell nucleus actin interacts with many different proteins. Among these proteins several studies have identified classical nuclear factors involved in chromatin structure and function, transcription and RNA processing as well as proteins that are normally involved in controlling the actin cytoskeleton. These discoveries have raised the possibility that nuclear actin performs its multi task activities through tight interactions with different sets of proteins. This high degree of promiscuity in the spectrum of protein-to-protein interactions correlates well with the conformational plasticity of actin and the ability to undergo regulated changes in its polymerization states. Several of the factors involved in controlling head-to-tail actin polymerization have been shown to be in the nucleus where they seem to regulate gene activity. By focusing on the multiple tasks performed by actin and actin-binding proteins, possible models of how actin dynamics controls the different phases of the RNA polymerase II transcription cycle are being identified. PMID:23138849

Theoretical approach to resonant inelastic x-ray scattering in iron-based superconductors at the energy scale of the superconducting gap

PubMed Central

Marra, Pasquale; van den Brink, Jeroen; Sykora, Steffen

2016-01-01

We develop a phenomenological theory to predict the characteristic features of the momentum-dependent scattering amplitude in resonant inelastic x-ray scattering (RIXS) at the energy scale of the superconducting gap in iron-based super-conductors. Taking into account all relevant orbital states as well as their specific content along the Fermi surface we evaluate the charge and spin dynamical structure factors for the compounds LaOFeAs and LiFeAs, based on tight-binding models which are fully consistent with recent angle-resolved photoemission spectroscopy (ARPES) data. We find a characteristic intensity redistribution between charge and spin dynamical structure factors which discriminates between sign-reversing and sign-preserving quasiparticle excitations. Consequently, our results show that RIXS spectra can distinguish between s± and s++ wave gap functions in the singlet pairing case. In addition, we find that an analogous intensity redistribution at small momenta can reveal the presence of a chiral p-wave triplet pairing. PMID:27151253

Concepts and tools for predictive modeling of microbial dynamics.

PubMed

Bernaerts, Kristel; Dens, Els; Vereecken, Karen; Geeraerd, Annemie H; Standaert, Arnout R; Devlieghere, Frank; Debevere, Johan; Van Impe, Jan F

2004-09-01

Description of microbial cell (population) behavior as influenced by dynamically changing environmental conditions intrinsically needs dynamic mathematical models. In the past, major effort has been put into the modeling of microbial growth and inactivation within a constant environment (static models). In the early 1990s, differential equation models (dynamic models) were introduced in the field of predictive microbiology. Here, we present a general dynamic model-building concept describing microbial evolution under dynamic conditions. Starting from an elementary model building block, the model structure can be gradually complexified to incorporate increasing numbers of influencing factors. Based on two case studies, the fundamentals of both macroscopic (population) and microscopic (individual) modeling approaches are revisited. These illustrations deal with the modeling of (i) microbial lag under variable temperature conditions and (ii) interspecies microbial interactions mediated by lactic acid production (product inhibition). Current and future research trends should address the need for (i) more specific measurements at the cell and/or population level, (ii) measurements under dynamic conditions, and (iii) more comprehensive (mechanistically inspired) model structures. In the context of quantitative microbial risk assessment, complexity of the mathematical model must be kept under control. An important challenge for the future is determination of a satisfactory trade-off between predictive power and manageability of predictive microbiology models.

Stage-Structured Population Dynamics of AEDES AEGYPTI

NASA Astrophysics Data System (ADS)

Yusoff, Nuraini; Budin, Harun; Ismail, Salemah

Aedes aegypti is the main vector in the transmission of dengue fever, a vector-borne disease affecting world population living in tropical and sub-tropical countries. Better understanding of the dynamics of its population growth will help in the efforts of controlling the spread of this disease. In looking at the population dynamics of Aedes aegypti, this paper explored the stage-structured modeling of the population growth of the mosquito using the matrix population model. The life cycle of the mosquito was divided into five stages: eggs, larvae, pupae, adult1 and adult2. Developmental rates were obtained for the average Malaysian temperature and these were used in constructing the transition matrix for the matrix model. The model, which was based only on temperature, projected that the population of Aedes aegypti will blow up with time, which is not realistic. For further work, other factors need to be taken into account to obtain a more realistic result.

Applying Structural Systems Thinking to Frame Perspectives on Social Work Innovation.

PubMed

Stringfellow, Erin J

2017-03-01

Innovation will be key to the success of the Grand Challenges Initiative in social work. A structural systems framework based in system dynamics could be useful for considering how to advance innovation. Diagrams using system dynamics conventions were developed to link common themes across concept papers written by social work faculty members and graduate students ( N = 19). Transdisciplinary teams and ethical partnerships with communities and practitioners will be needed to responsibly develop high-quality innovative solutions. A useful next step would be to clarify to what extent factors that could "make or break" these partnerships arise from within versus outside of the field of social work and how this has changed over time. Advancing innovation in social work will mean making decisions in a complex, ever-changing system. Principles and tools from methods that account for complexity, such as system dynamics, can help improve this decision-making process.

Applying Structural Systems Thinking to Frame Perspectives on Social Work Innovation

PubMed Central

Stringfellow, Erin J.

2017-01-01

Objective Innovation will be key to the success of the Grand Challenges Initiative in social work. A structural systems framework based in system dynamics could be useful for considering how to advance innovation. Method Diagrams using system dynamics conventions were developed to link common themes across concept papers written by social work faculty members and graduate students (N = 19). Results Transdisciplinary teams and ethical partnerships with communities and practitioners will be needed to responsibly develop high-quality innovative solutions. A useful next step would be to clarify to what extent factors that could “make or break” these partnerships arise from within versus outside of the field of social work and how this has changed over time. Conclusions Advancing innovation in social work will mean making decisions in a complex, ever-changing system. Principles and tools from methods that account for complexity, such as system dynamics, can help improve this decision-making process. PMID:28298877

Implicit leadership theories in applied settings: factor structure, generalizability, and stability over time.

PubMed

Epitropaki, Olga; Martin, Robin

2004-04-01

The present empirical investigation had a 3-fold purpose: (a) to cross-validate L. R. Offermann, J. K. Kennedy, and P. W. Wirtz's (1994) scale of Implicit Leadership Theories (ILTs) in several organizational settings and to further provide a shorter scale of ILTs in organizations; (b) to assess the generalizability of ILTs across different employee groups, and (c) to evaluate ILTs' change over time. Two independent samples were used for the scale validation (N1 = 500 and N2 = 439). A 6-factor structure (Sensitivity, Intelligence, Dedication, Dynamism, Tyranny, and Masculinity) was found to most accurately represent ELTs in organizational settings. Regarding the generalizability of ILTs, although the 6-factor structure was consistent across different employee groups, there was only partial support for total factorial invariance. Finally, evaluation of gamma, beta, and alpha change provided support for ILTs' stability over time.

Hierarchical Structure of the Eysenck Personality Inventory in a Large Population Sample: Goldberg's Trait-Tier Mapping Procedure

PubMed Central

Chapman, Benjamin P.; Weiss, Alexander; Barrett, Paul; Duberstein, Paul

2014-01-01

The structure of the Eysenck Personality Inventory (EPI) is poorly understood, and applications have mostly been confined to the broad Neuroticism, Extraversion, and Lie scales. Using a hierarchical factoring procedure, we mapped the sequential differentiation of EPI scales from broad, molar factors to more specific, molecular factors, in a UK population sample of over 6500 persons. Replicable facets at the lowest tier of Neuroticism included emotional fragility, mood lability, nervous tension, and rumination. The lowest order set of replicable Extraversion facets consisted of social dynamism, sociotropy, decisiveness, jocularity, social information seeking, and impulsivity. The Lie scale consisted of an interpersonal virtue and a behavioral diligence facet. Users of the EPI may be well served in some circumstances by considering its broad Neuroticism, Extraversion, and Lie scales as multifactorial, a feature that was explicitly incorporated into subsequent Eysenck inventories and is consistent with other hierarchical trait structures. PMID:25983361

Structural characteristics of hydrated protons in the conductive channels: effects of confinement and fluorination studied by molecular dynamics simulation.

PubMed

Zhang, Ning; Song, Yuechun; Ruan, Xuehua; Yan, Xiaoming; Liu, Zhao; Shen, Zhuanglin; Wu, Xuemei; He, Gaohong

2016-09-21

The relationship between the proton conductive channel and the hydrated proton structure is of significant importance for understanding the deformed hydrogen bonding network of the confined protons which matches the nanochannel. In general, the structure of hydrated protons in the nanochannel of the proton exchange membrane is affected by several factors. To investigate the independent effect of each factor, it is necessary to eliminate the interference of other factors. In this paper, a one-dimensional carbon nanotube decorated with fluorine was built to investigate the independent effects of nanoscale confinement and fluorination on the structural properties of hydrated protons in the nanochannel using classical molecular dynamics simulation. In order to characterize the structure of hydrated protons confined in the channel, the hydrogen bonding interaction between water and the hydrated protons has been studied according to suitable hydrogen bond criteria. The hydrogen bond criteria were proposed based on the radial distribution function, angle distribution and pair-potential energy distribution. It was found that fluorination leads to an ordered hydrogen bonding structure of the hydrated protons near the channel surface, and confinement weakens the formation of the bifurcated hydrogen bonds in the radial direction. Besides, fluorination lowers the free energy barrier of hydronium along the nanochannel, but slightly increases the barrier for water. This leads to disintegration of the sequential hydrogen bond network in the fluorinated CNTs with small size. In the fluorinated CNTs with large diameter, the lower degree of confinement produces a spiral-like sequential hydrogen bond network with few bifurcated hydrogen bonds in the central region. This structure might promote unidirectional proton transfer along the channel without random movement. This study provides the cooperative effect of confinement dimension and fluorination on the structure and hydrogen bonding of the slightly acidic water in the nanoscale channel.

Pressure effects on structural, electronic, elastic and lattice dynamical properties of XSi2 (X = Cr, Mo, W) from first principles

NASA Astrophysics Data System (ADS)

Zhu, Haiyan; Shi, Liwei; Li, Shuaiqi; Zhang, Shaobo; Xia, Wangsuo

2018-04-01

First-principles calculations have been performed to study the structure, elastic and lattice dynamical properties of C40 XSi2 (X=Cr, Mo, W) under hydrostatic pressure. The obtained structural parameters are in line with existing experimental and theoretical data. The evolutions of fundamental bandgap energies, elastic moduli, IR absorption spectra with pressure have been investigated in detail. Our results indicate that the energy gaps of XSi2 (X=Cr, Mo, W) show different trends as the pressure increases. Larger BH/GH ratio and Poisson’s ratio are achieved with pressure, suggesting an improved ductility for XSi2 (X=Cr, Mo, W). Moreover, a large elastic anisotropy under pressure is exhibited in Young’s anisotropic factors. The infrared-active phonon frequencies exhibit substantial blueshifts under pressure.

Calculation of flight vibration levels of the AH-1G helicopter and correlation with existing flight vibration measurements

NASA Technical Reports Server (NTRS)

Sopher, R.; Twomey, W. J.

1990-01-01

NASA-Langley is sponsoring a rotorcraft structural dynamics program with the objective to establish in the U.S. a superior capability to utilize finite element analysis models for calculations to support industrial design of helicopter airframe structures. In the initial phase of the program, teams from the major U.S. manufacturers of helicopter airframes will apply extant finite element analysis methods to calculate loads and vibrations of helicopter airframes, and perform correlations between analysis and measurements. The aforementioned rotorcraft structural dynamics program was given the acronym DAMVIBS (Design Analysis Method for Vibrations). Sikorsky's RDYNE Rotorcraft Dynamics Analysis used for the correlation study, the specifics of the application of RDYNE to the AH-1G, and comparisons of the predictions of the method with flight data for loads and vibrations on the AH-1G are described. RDYNE was able to predict trends of variations of loads and vibrations with airspeed, but in some instances magnitudes differed from measured results by factors of two or three to one. Sensitivities were studied of predictions to rotor inflow modeling, effects of torsional modes, number of blade bending modes, fuselage structural damping, and hub modal content.

A system dynamics model of China's electric power structure adjustment with constraints of PM10 emission reduction.

PubMed

Guo, Xiaopeng; Ren, Dongfang; Guo, Xiaodan

2018-06-01

Recently, Chinese state environmental protection administration has brought out several PM10 reduction policies to control the coal consumption strictly and promote the adjustment of power structure. Under this new policy environment, a suitable analysis method is required to simulate the upcoming major shift of China's electric power structure. Firstly, a complete system dynamics model is built to simulate China's evolution path of power structure with constraints of PM10 reduction considering both technical and economical factors. Secondly, scenario analyses are conducted under different clean-power capacity growth rates to seek applicable policy guidance for PM10 reduction. The results suggest the following conclusions. (1) The proportion of thermal power installed capacity will decrease to 67% in 2018 with a dropping speed, and there will be an accelerated decline in 2023-2032. (2) The system dynamics model can effectively simulate the implementation of the policy, for example, the proportion of coal consumption in the forecast model is 63.3% (the accuracy rate is 95.2%), below policy target 65% in 2017. (3) China should promote clean power generation such as nuclear power to meet PM10 reduction target.

The Aerodynamic and Dynamic Loading of a Slender Structure by an Impacting Tornado-Like Vortex: The Influence of Relative Vortex-to-Structure Size on Structural Loading

NASA Astrophysics Data System (ADS)

Strasser, Matthew N.

Structural loading produced by an impacting vortex is a hazardous phenomenon that is encountered in numerous applications ranging from the destruction of residences by tornados to the chopping of tip vortices by rotors. Adequate design of structures to resist vortex-induced structural loading necessitates study of the phenomenon that control the structural loading produced by an impacting vortex. This body of work extends the current knowledge base of vortex-structure interaction by evaluating the influence of the relative vortex-to-structure size on the structural loading that the vortex produces. A computer model is utilized to directly simulate the two-dimensional impact of an impinging vortex with a slender, cylindrical structure. The vortex's tangential velocity profile (TVP) is defined by a normalization of the Vatistas analytical (TVP) which realistically replicates the documented spectrum of measured vortex TVPs. The impinging vortex's maximum tangential velocity is fixed, and the vortex's critical radius is incremented from one to one-hundred times the structure's diameter. When the impinging vortex is small, it interacts with vortices produced on the structure by the free stream, and maximum force coefficient amplitudes vary by more than 400% when the impinging vortex impacts the structure at different times. Maximum drag and lift force coefficient amplitudes reach asymptotic values as the impinging vortex's size increases that are respectively 94.77% and 10.66% less than maximum force coefficients produced by an equivalent maximum velocity free stream. The vortex produces maximum structural loading when its path is shifted above the structure's centerline, and maximum drag and lift force coefficients are respectively up to 4.80% and 34.07% greater than maximum force coefficients produced by an equivalent-velocity free stream. Finally, the dynamic load factor (DLF) concept is used to develop a generalized methodology to assess the dynamic amplification of a structure's response to vortex loading and to assess the dynamic loading threat that tornados pose. Typical civil and residential structures will not experience significant response amplification, but responses of very flexible structures may be amplified by up to 2.88 times.

Finite-element analysis of dynamic fracture

NASA Technical Reports Server (NTRS)

Aberson, J. A.; Anderson, J. M.; King, W. W.

1976-01-01

Applications of the finite element method to the two dimensional elastodynamics of cracked structures are presented. Stress intensity factors are computed for two problems involving stationary cracks. The first serves as a vehicle for discussing lumped-mass and consistent-mass characterizations of inertia. In the second problem, the behavior of a photoelastic dynamic tear test specimen is determined for the time prior to crack propagation. Some results of a finite element simulation of rapid crack propagation in an infinite body are discussed.

On DSS Implementation in the Dynamic Model of the Digital Oil field

NASA Astrophysics Data System (ADS)

Korovin, Iakov S.; Khisamutdinov, Maksim V.; Kalyaev, Anatoly I.

2018-02-01

Decision support systems (DSS), especially based on the artificial intelligence (AI) techniques are been widely applied in different domains nowadays. In the paper we depict an approach of implementing DSS in to Digital Oil Field (DOF) dynamic model structure in order to reduce the human factor influence, considering the automation of all production processes to be the DOF model clue element. As the basic tool of data handling we propose the hybrid application on artificial neural networks and evolutional algorithms.

Influence of climate variability, fire and phosphorus limitation on vegetation structure and dynamics of the Amazon-Cerrado border

NASA Astrophysics Data System (ADS)

Ane Dionizio, Emily; Heil Costa, Marcos; de Almeida Castanho, Andrea D.; Ferreira Pires, Gabrielle; Schwantes Marimon, Beatriz; Hur Marimon-Junior, Ben; Lenza, Eddie; Martins Pimenta, Fernando; Yang, Xiaojuan; Jain, Atul K.

2018-02-01

Climate, fire and soil nutrient limitation are important elements that affect vegetation dynamics in areas of the forest-savanna transition. In this paper, we use the dynamic vegetation model INLAND to evaluate the influence of interannual climate variability, fire and phosphorus (P) limitation on Amazon-Cerrado transitional vegetation structure and dynamics. We assess how each environmental factor affects net primary production, leaf area index and aboveground biomass (AGB), and compare the AGB simulations to an observed AGB map. We used two climate data sets (monthly average climate for 1961-1990 and interannual climate variability for 1948-2008), two data sets of total soil P content (one based on regional field measurements and one based on global data), and the INLAND fire module. Our results show that the inclusion of interannual climate variability, P limitation and fire occurrence each contribute to simulating vegetation types that more closely match observations. These effects are spatially heterogeneous and synergistic. In terms of magnitude, the effect of fire is strongest and is the main driver of vegetation changes along the transition. Phosphorus limitation, in turn, has a stronger effect on transitional ecosystem dynamics than interannual climate variability does. Overall, INLAND typically simulates more than 80 % of the AGB variability in the transition zone. However, the AGB in many places is clearly not well simulated, indicating that important soil and physiological factors in the Amazon-Cerrado border region, such as lithology, water table depth, carbon allocation strategies and mortality rates, still need to be included in the model.

System dynamics model for predicting floods from snowmelt in North American prairie watersheds

NASA Astrophysics Data System (ADS)

Li, L.; Simonovic, S. P.

2002-09-01

This study uses a system dynamics approach to explore hydrological processes in the geographic locations where the main contribution to flooding is coming from the snowmelt. Temperature is identified as a critical factor that affects watershed hydrological processes. Based on the dynamic processes of the hydrologic cycle occurring in a watershed, the feedback relationships linking the watershed structure, as well as the climate factors, to the streamflow generation were identified prior to the development of a system dynamics model. The model is used to simulate flood patterns generated by snowmelt under temperature change in the spring. Model structure captures a vertical water balance using five tanks representing snow, interception, surface, subsurface and groundwater storage. Calibration and verification results show that temperature change and snowmelt play a key role in flood generation. Results indicate that simulated values match observed data very well. The goodness-of-fit between simulated and observed peak flow data is measured using coefficient of efficiency, coefficient of determination and square of the residual mass curve coefficient. For the Assiniboine River all three measures were in the interval between 0·92 and 0·96 and for the Red River between 0·89 and 0·97. The model is capable of capturing the essential dynamics of streamflow formation. Model input requires a set of initial values for all state variables and the time series of daily temperature and precipitation information. Data from the Red River Basin, shared by Canada and the USA, are used in the model development and testing.

Flight-vehicle materials, structures, and dynamics - Assessment and future directions. Vol. 5 - Structural dynamics and aeroelasticity

NASA Technical Reports Server (NTRS)

Noor, Ahmed K. (Editor); Venneri, Samuel L. (Editor)

1993-01-01

Various papers on flight vehicle materials, structures, and dynamics are presented. Individual topics addressed include: general modeling methods, component modeling techniques, time-domain computational techniques, dynamics of articulated structures, structural dynamics in rotating systems, structural dynamics in rotorcraft, damping in structures, structural acoustics, structural design for control, structural modeling for control, control strategies for structures, system identification, overall assessment of needs and benefits in structural dynamics and controlled structures. Also discussed are: experimental aeroelasticity in wind tunnels, aeroservoelasticity, nonlinear aeroelasticity, aeroelasticity problems in turbomachines, rotary-wing aeroelasticity with application to VTOL vehicles, computational aeroelasticity, structural dynamic testing and instrumentation.

Dynamic Stability of Uncertain Laminated Beams Under Subtangential Loads

NASA Technical Reports Server (NTRS)

Goyal, Vijay K.; Kapania, Rakesh K.; Adelman, Howard (Technical Monitor); Horta, Lucas (Technical Monitor)

2002-01-01

Because of the inherent complexity of fiber-reinforced laminated composites, it can be challenging to manufacture composite structures according to their exact design specifications, resulting in unwanted material and geometric uncertainties. In this research, we focus on the deterministic and probabilistic stability analysis of laminated structures subject to subtangential loading, a combination of conservative and nonconservative tangential loads, using the dynamic criterion. Thus a shear-deformable laminated beam element, including warping effects, is derived to study the deterministic and probabilistic response of laminated beams. This twenty-one degrees of freedom element can be used for solving both static and dynamic problems. In the first-order shear deformable model used here we have employed a more accurate method to obtain the transverse shear correction factor. The dynamic version of the principle of virtual work for laminated composites is expressed in its nondimensional form and the element tangent stiffness and mass matrices are obtained using analytical integration The stability is studied by giving the structure a small disturbance about an equilibrium configuration, and observing if the resulting response remains small. In order to study the dynamic behavior by including uncertainties into the problem, three models were developed: Exact Monte Carlo Simulation, Sensitivity Based Monte Carlo Simulation, and Probabilistic FEA. These methods were integrated into the developed finite element analysis. Also, perturbation and sensitivity analysis have been used to study nonconservative problems, as well as to study the stability analysis, using the dynamic criterion.

Differential controls on soil carbon density and mineralization among contrasting forest types in a temperate forest ecosystem.

PubMed

You, Ye-Ming; Wang, Juan; Sun, Xiao-Lu; Tang, Zuo-Xin; Zhou, Zhi-Yong; Sun, Osbert Jianxin

2016-03-01

Understanding the controls on soil carbon dynamics is crucial for modeling responses of ecosystem carbon balance to global change, yet few studies provide explicit knowledge on the direct and indirect effects of forest stands on soil carbon via microbial processes. We investigated tree species, soil, and site factors in relation to soil carbon density and mineralization in a temperate forest of central China. We found that soil microbial biomass and community structure, extracellular enzyme activities, and most of the site factors studied varied significantly across contrasting forest types, and that the associations between activities of soil extracellular enzymes and microbial community structure appeared to be weak and inconsistent across forest types, implicating complex mechanisms in the microbial regulation of soil carbon metabolism in relation to tree species. Overall, variations in soil carbon density and mineralization are predominantly accounted for by shared effects of tree species, soil, microclimate, and microbial traits rather than the individual effects of the four categories of factors. Our findings point to differential controls on soil carbon density and mineralization among contrasting forest types and highlight the challenge to incorporate microbial processes for constraining soil carbon dynamics in global carbon cycle models.

Differential controls on soil carbon density and mineralization among contrasting forest types in a temperate forest ecosystem

PubMed Central

You, Ye-Ming; Wang, Juan; Sun, Xiao-Lu; Tang, Zuo-Xin; Zhou, Zhi-Yong; Sun, Osbert Jianxin

2016-01-01

Understanding the controls on soil carbon dynamics is crucial for modeling responses of ecosystem carbon balance to global change, yet few studies provide explicit knowledge on the direct and indirect effects of forest stands on soil carbon via microbial processes. We investigated tree species, soil, and site factors in relation to soil carbon density and mineralization in a temperate forest of central China. We found that soil microbial biomass and community structure, extracellular enzyme activities, and most of the site factors studied varied significantly across contrasting forest types, and that the associations between activities of soil extracellular enzymes and microbial community structure appeared to be weak and inconsistent across forest types, implicating complex mechanisms in the microbial regulation of soil carbon metabolism in relation to tree species. Overall, variations in soil carbon density and mineralization are predominantly accounted for by shared effects of tree species, soil, microclimate, and microbial traits rather than the individual effects of the four categories of factors. Our findings point to differential controls on soil carbon density and mineralization among contrasting forest types and highlight the challenge to incorporate microbial processes for constraining soil carbon dynamics in global carbon cycle models. PMID:26925871

From individuals to populations to communities: a dynamic energy budget model of marine ecosystem size-spectrum including life history diversity.

PubMed

Maury, Olivier; Poggiale, Jean-Christophe

2013-05-07

Individual metabolism, predator-prey relationships, and the role of biodiversity are major factors underlying the dynamics of food webs and their response to environmental variability. Despite their crucial, complementary and interacting influences, they are usually not considered simultaneously in current marine ecosystem models. In an attempt to fill this gap and determine if these factors and their interaction are sufficient to allow realistic community structure and dynamics to emerge, we formulate a mathematical model of the size-structured dynamics of marine communities which integrates mechanistically individual, population and community levels. The model represents the transfer of energy generated in both time and size by an infinite number of interacting fish species spanning from very small to very large species. It is based on standard individual level assumptions of the Dynamic Energy Budget theory (DEB) as well as important ecological processes such as opportunistic size-based predation and competition for food. Resting on the inter-specific body-size scaling relationships of the DEB theory, the diversity of life-history traits (i.e. biodiversity) is explicitly integrated. The stationary solutions of the model as well as the transient solutions arising when environmental signals (e.g. variability of primary production and temperature) propagate through the ecosystem are studied using numerical simulations. It is shown that in the absence of density-dependent feedback processes, the model exhibits unstable oscillations. Density-dependent schooling probability and schooling-dependent predatory and disease mortalities are proposed to be important stabilizing factors allowing stationary solutions to be reached. At the community level, the shape and slope of the obtained quasi-linear stationary spectrum matches well with empirical studies. When oscillations of primary production are simulated, the model predicts that the variability propagates along the spectrum in a given frequency-dependent size range before decreasing for larger sizes. At the species level, the simulations show that small and large species dominate the community successively (small species being more abundant at small sizes and large species being more abundant at large sizes) and that the total biomass of a species decreases with its maximal size which again corroborates empirical studies. Our results indicate that the simultaneous consideration of individual growth and reproduction, size-structured trophic interactions, the diversity of life-history traits and a density-dependent stabilizing process allow realistic community structure and dynamics to emerge without any arbitrary prescription. As a logical consequence of our model construction and a basis for future studies, we define the function Φ as the relative contribution of each species to the total biomass of the ecosystem, for any given size. We argue that this function is a measure of the functional role of biodiversity characterizing the impact of the structure of the community (its species composition) on its function (the relative proportions of losses, dissipation and biological work). Copyright © 2013 Elsevier Ltd. All rights reserved.

On the stability of lung parenchymal lesions with applications to early pneumothorax diagnosis.

PubMed

Bhandarkar, Archis R; Banerjee, Rohan; Seshaiyer, Padmanabhan

2013-01-01

Spontaneous pneumothorax, a prevalent medical challenge in most trauma cases, is a form of sudden lung collapse closely associated with risk factors such as lung cancer and emphysema. Our work seeks to explore and quantify the currently unknown pathological factors underlying lesion rupture in pneumothorax through biomechanical modeling. We hypothesized that lesion instability is closely associated with elastodynamic strain of the pleural membrane from pulsatile air flow and collagen-elastin dynamics. Based on the principles of continuum mechanics and fluid-structure interaction, our proposed model coupled isotropic tissue deformation with pressure from pulsatile air motion and the pleural fluid. Next, we derived mathematical instability criteria for our ordinary differential equation system and then translated these mathematical instabilities to physically relevant structural instabilities via the incorporation of a finite energy limiter. The introduction of novel biomechanical descriptions for collagen-elastin dynamics allowed us to demonstrate that changes in the protein structure can lead to a transition from stable to unstable domains in the material parameter space for a general lesion. This result allowed us to create a novel streamlined algorithm for detecting material instabilities in transient lung CT scan data via analyzing deformations in a local tissue boundary.

Predicting the vibroacoustic response of satellite equipment panels.

PubMed

Conlon, S C; Hambric, S A

2003-03-01

Modern satellites are constructed of large, lightweight equipment panels that are strongly excited by acoustic pressures during launch. During design, performing vibroacoustic analyses to evaluate and ensure the integrity of the complex electronics mounted on the panels is critical. In this study the attached equipment is explicitly addressed and how its properties affect the panel responses is characterized. FEA and BEA methods are used to derive realistic parameters to input to a SEA hybrid model of a panel with multiple attachments. Specifically, conductance/modal density and radiation efficiency for nonhomogeneous panel structures with and without mass loading are computed. The validity of using the spatially averaged conductance of panels with irregular features for deriving the structure modal density is demonstrated. Maidanik's proposed method of modifying the traditional SEA input power is implemented, illustrating the importance of accounting for system internal couplings when calculating the external input power. The predictions using the SEA hybrid model agree with the measured data trends, and are found to be most sensitive to the assumed dynamic mass ratio (attachments/structure) and the attachment internal loss factor. Additional experimental and analytical investigations are recommended to better characterize dynamic masses, modal densities and loss factors.

Dynamics of polydots: Soft luminescent polymeric nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.

The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and becomemore » slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. Lastly, these new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.« less

Dynamics of polydots: Soft luminescent polymeric nanoparticles

DOE PAGES

Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.; ...

2016-03-04

The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and becomemore » slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. Lastly, these new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.« less

Spatial and Temporal Dynamics of Pacific Oyster Hemolymph Microbiota across Multiple Scales

PubMed Central

Lokmer, Ana; Goedknegt, M. Anouk; Thieltges, David W.; Fiorentino, Dario; Kuenzel, Sven; Baines, John F.; Wegner, K. Mathias

2016-01-01

Unveiling the factors and processes that shape the dynamics of host associated microbial communities (microbiota) under natural conditions is an important part of understanding and predicting an organism's response to a changing environment. The microbiota is shaped by host (i.e., genetic) factors as well as by the biotic and abiotic environment. Studying natural variation of microbial community composition in multiple host genetic backgrounds across spatial as well as temporal scales represents a means to untangle this complex interplay. Here, we combined a spatially-stratified with a longitudinal sampling scheme within differentiated host genetic backgrounds by reciprocally transplanting Pacific oysters between two sites in the Wadden Sea (Sylt and Texel). To further differentiate contingent site from host genetic effects, we repeatedly sampled the same individuals over a summer season to examine structure, diversity and dynamics of individual hemolymph microbiota following experimental removal of resident microbiota by antibiotic treatment. While a large proportion of microbiome variation could be attributed to immediate environmental conditions, we observed persistent effects of antibiotic treatment and translocation suggesting that hemolymph microbial community dynamics is subject to within-microbiome interactions and host population specific factors. In addition, the analysis of spatial variation revealed that the within-site microenvironmental heterogeneity resulted in high small-scale variability, as opposed to large-scale (between-site) stability. Similarly, considerable within-individual temporal variability was in contrast with the overall temporal stability at the site level. Overall, our longitudinal, spatially-stratified sampling design revealed that variation in hemolymph microbiota is strongly influenced by site and immediate environmental conditions, whereas internal microbiome dynamics and oyster-related factors add to their long-term stability. The combination of small and large scale resolution of spatial and temporal observations therefore represents a crucial but underused tool to study host-associated microbiome dynamics. PMID:27630625

Modelling oxygen transfer using dynamic alpha factors.

PubMed

Jiang, Lu-Man; Garrido-Baserba, Manel; Nolasco, Daniel; Al-Omari, Ahmed; DeClippeleir, Haydee; Murthy, Sudhir; Rosso, Diego

2017-11-01

Due to the importance of wastewater aeration in meeting treatment requirements and due to its elevated energy intensity, it is important to describe the real nature of an aeration system to improve design and specification, performance prediction, energy consumption, and process sustainability. Because organic loadings drive aeration efficiency to its lowest value when the oxygen demand (energy) is the highest, the implications of considering their dynamic nature on energy costs are of utmost importance. A dynamic model aimed at identifying conservation opportunities is presented. The model developed describes the correlation between the COD concentration and the α factor in activated sludge. Using the proposed model, the aeration efficiency is calculated as a function of the organic loading (i.e. COD). This results in predictions of oxygen transfer values that are more realistic than the traditional method of assuming constant α values. The model was applied to two water resource recovery facilities, and was calibrated and validated with time-sensitive databases. Our improved aeration model structure increases the quality of prediction of field data through the recognition of the dynamic nature of the alpha factor (α) as a function of the applied oxygen demand. For the cases presented herein, the model prediction of airflow improved by 20-35% when dynamic α is used. The proposed model offers a quantitative tool for the prediction of energy demand and for minimizing aeration design uncertainty. Copyright © 2017 Elsevier Ltd. All rights reserved.

Social influence and obesity.

PubMed

Hammond, Ross A

2010-10-01

To review a selection of research published in the last 12 months on the role of social influence in the obesity epidemic. Recent papers add evidence to previous work linking social network structures and obesity. Social norms, both eating norms and body image norms, are identified as one major source of social influence through networks. Social capital and social stress are additional types of social influence. There is increasing evidence that social influence and social network structures are significant factors in obesity. Deeper understanding of the mechanisms of action and dynamics of social influence, and its link with other factors involved in the obesity epidemic, is an important goal for further research.

Mechanical Factors and Bone Health: Effects of Weightlessness and Neurologic Injury

PubMed Central

Amin, Shreyasee

2014-01-01

Bone is a dynamic tissue with homeostasis governed by many factors. Among them, mechanical stimuli appear to be particularly critical for bone structure and strength. With removal of mechanical stimuli, a profound bone loss occurs, as best observed in the extreme examples following exposure to space flight or neurologic impairment. This review provides an overview of the changes in bone density and structure that occur during and after space flight as well as following neurologic injury from stroke and spinal cord injury. It also discusses the potential mechanisms through which mechanical stimuli are postulated to act on bone tissue. PMID:20425519

Quantum currents and pair correlation of electrons in a chain of localized dots

NASA Astrophysics Data System (ADS)

Morawetz, Klaus

2017-03-01

The quantum transport of electrons in a wire of localized dots by hopping, interaction and dissipation is calculated and a representation by an equivalent RCL circuit is found. The exact solution for the electric-field induced currents allows to discuss the role of virtual currents to decay initial correlations and Bloch oscillations. The dynamical response function in random phase approximation (RPA) is calculated analytically with the help of which the static structure function and pair correlation function are determined. The pair correlation function contains a form factor from the Brillouin zone and a structure factor caused by the localized dots in the wire.

Molecular dynamics study of the phosphorylation effect on the conformational states of the C-terminal domain of RNA polymerase II.

PubMed

Yonezawa, Yasushige

2014-05-01

The carboxyl-terminal domain (CTD) of RNA polymerase II in eukaryotes regulates mRNA processing processes by recruiting various regulation factors. A main function of the CTD relies on the heptad consensus sequence (YSPTSPS). The CTD dynamically changes its conformational state to recognize and bind different regulation factors. The dynamical conformation changes are caused by modifications, mainly phosphorylation and dephosphorylation, to the serine residues. In this study, we investigate the conformational states of the unit consensus CTD peptide with various phosphorylation patterns of the serine residues by extended ensemble simulations. The results show that the CTD without phosphorylation has a flexible disordered structure distributed between twisted and extended states, but phosphorylation tends to reduce the conformational space. It was found that phosphorylation induces a β-turn around the phosphorylated serine residue and the cis conformation of the proline residue significantly inhibits the β-turn formation. The β-turn should contribute to specific CTD binding of the different regulation factors by changing the conformation propensity combined with induced fit.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mokshin, A. V., E-mail: anatolii.mokshin@mail.ru; Khusnutdinoff, R. M., E-mail: khrm@mail.ru; Novikov, A. G.

The features of the microscopic structure, as well as one-particle and collective dynamics of liquid gallium in the temperature range from T = 313 to 1273 K, are studied on the p = 1.0 atm isobar. Detailed analysis of the data on diffraction of neutrons and X-rays, as well as the results of atomic dynamics simulation, lead to some conclusions about the structure. In particular, for preset conditions, gallium is in the equilibrium liquid phase showing no features of any stable local crystalline clusters. The pronounced asymmetry of the principle peak of the static structure factor and the characteristic “shoulder”more » in its right-hand part appearing at temperatures close to the melting point, which are clearly observed in the diffraction data, are due to the fact that the arrangement of the nearest neighbors of an arbitrary atom in the system is estimated statistically from the range of correlation length values and not by a single value as in the case of simple liquids. Compactly located dimers with a very short bond make a significant contribution to the statistics of nearest neighbors. The temperature dependence of the self-diffusion coefficient calculated from atomic dynamics simulation agrees well with the results obtained from experimental spectra of the incoherent scattering function. Interpolation of the temperature dependence of the self-diffusion coefficient on a logarithmic scale reveals two linear regions with a transition temperature of about 600 K. The spectra of the dynamic structure factor and spectral densities of the local current calculated by simulating the atomic dynamics indicate the existence of acoustic vibrations with longitudinal and transverse polarizations in liquid gallium, which is confirmed by experimental data on inelastic scattering of neutrons and X-rays. It is found that the vibrational density of states is completely reproduced by the generalized Debye model, which makes it possible to decompose the total vibrational motion into individual contributions associated with the formation of acoustic waves with longitudinal and transverse polarizations. Comparison of the heights of the low-frequency component and of the high-frequency peak in the spectral density of vibrational states also indicates a temperature of T ≈ 600 K, at which the diffusion type of one-particle dynamics changes to the vibrational type upon a decrease in temperature. It is demonstrated that the modified Einstein–Stokes relation can be derived using the generalized Debye model.« less

A qualitative study of DRG coding practice in hospitals under the Thai Universal Coverage scheme.

PubMed

Pongpirul, Krit; Walker, Damian G; Winch, Peter J; Robinson, Courtland

2011-04-08

In the Thai Universal Coverage health insurance scheme, hospital providers are paid for their inpatient care using Diagnosis Related Group-based retrospective payment, for which quality of the diagnosis and procedure codes is crucial. However, there has been limited understandings on which health care professions are involved and how the diagnosis and procedure coding is actually done within hospital settings. The objective of this study is to detail hospital coding structure and process, and to describe the roles of key hospital staff, and other related internal dynamics in Thai hospitals that affect quality of data submitted for inpatient care reimbursement. Research involved qualitative semi-structured interview with 43 participants at 10 hospitals chosen to represent a range of hospital sizes (small/medium/large), location (urban/rural), and type (public/private). Hospital Coding Practice has structural and process components. While the structural component includes human resources, hospital committee, and information technology infrastructure, the process component comprises all activities from patient discharge to submission of the diagnosis and procedure codes. At least eight health care professional disciplines are involved in the coding process which comprises seven major steps, each of which involves different hospital staff: 1) Discharge Summarization, 2) Completeness Checking, 3) Diagnosis and Procedure Coding, 4) Code Checking, 5) Relative Weight Challenging, 6) Coding Report, and 7) Internal Audit. The hospital coding practice can be affected by at least five main factors: 1) Internal Dynamics, 2) Management Context, 3) Financial Dependency, 4) Resource and Capacity, and 5) External Factors. Hospital coding practice comprises both structural and process components, involves many health care professional disciplines, and is greatly varied across hospitals as a result of five main factors.

A qualitative study of DRG coding practice in hospitals under the Thai Universal Coverage Scheme

PubMed Central

2011-01-01

Background In the Thai Universal Coverage health insurance scheme, hospital providers are paid for their inpatient care using Diagnosis Related Group-based retrospective payment, for which quality of the diagnosis and procedure codes is crucial. However, there has been limited understandings on which health care professions are involved and how the diagnosis and procedure coding is actually done within hospital settings. The objective of this study is to detail hospital coding structure and process, and to describe the roles of key hospital staff, and other related internal dynamics in Thai hospitals that affect quality of data submitted for inpatient care reimbursement. Methods Research involved qualitative semi-structured interview with 43 participants at 10 hospitals chosen to represent a range of hospital sizes (small/medium/large), location (urban/rural), and type (public/private). Results Hospital Coding Practice has structural and process components. While the structural component includes human resources, hospital committee, and information technology infrastructure, the process component comprises all activities from patient discharge to submission of the diagnosis and procedure codes. At least eight health care professional disciplines are involved in the coding process which comprises seven major steps, each of which involves different hospital staff: 1) Discharge Summarization, 2) Completeness Checking, 3) Diagnosis and Procedure Coding, 4) Code Checking, 5) Relative Weight Challenging, 6) Coding Report, and 7) Internal Audit. The hospital coding practice can be affected by at least five main factors: 1) Internal Dynamics, 2) Management Context, 3) Financial Dependency, 4) Resource and Capacity, and 5) External Factors. Conclusions Hospital coding practice comprises both structural and process components, involves many health care professional disciplines, and is greatly varied across hospitals as a result of five main factors. PMID:21477310

Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps

PubMed Central

Singharoy, Abhishek; Teo, Ivan; McGreevy, Ryan; Stone, John E; Zhao, Jianhua; Schulten, Klaus

2016-01-01

Two structure determination methods, based on the molecular dynamics flexible fitting (MDFF) paradigm, are presented that resolve sub-5 Å cryo-electron microscopy (EM) maps with either single structures or ensembles of such structures. The methods, denoted cascade MDFF and resolution exchange MDFF, sequentially re-refine a search model against a series of maps of progressively higher resolutions, which ends with the original experimental resolution. Application of sequential re-refinement enables MDFF to achieve a radius of convergence of ~25 Å demonstrated with the accurate modeling of β-galactosidase and TRPV1 proteins at 3.2 Å and 3.4 Å resolution, respectively. The MDFF refinements uniquely offer map-model validation and B-factor determination criteria based on the inherent dynamics of the macromolecules studied, captured by means of local root mean square fluctuations. The MDFF tools described are available to researchers through an easy-to-use and cost-effective cloud computing resource on Amazon Web Services. DOI: http://dx.doi.org/10.7554/eLife.16105.001 PMID:27383269

Motion-adaptive spatio-temporal regularization for accelerated dynamic MRI.

PubMed

Asif, M Salman; Hamilton, Lei; Brummer, Marijn; Romberg, Justin

2013-09-01

Accelerated magnetic resonance imaging techniques reduce signal acquisition time by undersampling k-space. A fundamental problem in accelerated magnetic resonance imaging is the recovery of quality images from undersampled k-space data. Current state-of-the-art recovery algorithms exploit the spatial and temporal structures in underlying images to improve the reconstruction quality. In recent years, compressed sensing theory has helped formulate mathematical principles and conditions that ensure recovery of (structured) sparse signals from undersampled, incoherent measurements. In this article, a new recovery algorithm, motion-adaptive spatio-temporal regularization, is presented that uses spatial and temporal structured sparsity of MR images in the compressed sensing framework to recover dynamic MR images from highly undersampled k-space data. In contrast to existing algorithms, our proposed algorithm models temporal sparsity using motion-adaptive linear transformations between neighboring images. The efficiency of motion-adaptive spatio-temporal regularization is demonstrated with experiments on cardiac magnetic resonance imaging for a range of reduction factors. Results are also compared with k-t FOCUSS with motion estimation and compensation-another recently proposed recovery algorithm for dynamic magnetic resonance imaging. . Copyright © 2012 Wiley Periodicals, Inc.

Exploring Migratory Dynamics on HIV Transmission: The Case of Mexicans in New York City and Puebla, Mexico

PubMed Central

Guilamo-Ramos, Vincent; McCarthy, Katharine; Muñoz-Laboy, Miguel A.; de Lourdes Rosas López, Maria

2014-01-01

Migration and population movement are increasingly viewed as important factors associated with HIV transmission risk. With growing awareness of the potential impact of migration on HIV transmission, several perspectives have emerged that posit differing dynamics of risk. We considered available data on the role of migration on HIV transmission among Mexican migrants in New York City and Puebla, Mexico. Specifically, we examined 3 distinct models of migratory dynamics of HIV transmission—namely, the structural model, the local contextual model, and the interplay model. In doing so, we reframed current public health perspectives on the role of migration on HIV transmission. PMID:24825203

Self-consistent approach to many-body localization and subdiffusion

NASA Astrophysics Data System (ADS)

Prelovšek, P.; Herbrych, J.

2017-07-01

An analytical theory, based on the perturbative treatment of the disorder and extended into a self-consistent set of equations for the dynamical density correlations, is developed and applied to the prototype one-dimensional model of many-body localization. Results show a qualitative agreement with the numerically obtained dynamical structure factor in the whole range of frequencies and wave vectors, as well as across the transition to nonergodic behavior. The theory reveals the singular nature of the one-dimensional problem, whereby on the ergodic side the dynamics is subdiffusive with dynamical conductivity σ (ω ) ∝|ω| α , i.e., with vanishing dc limit σ0=0 and α <1 varying with disorder, while we get α >1 in the localized phase.

[Dynamics of the population structure of the Escherichia coli recombinant strain during continuous culture].

PubMed

Popova, L Iu; Lutskaia, N I; Bogucharov, A A; Bril'kov, A V; Pechurkin, N S

1992-01-01

The populational structure of the Escherichia coli strain Z905 containing the recombinant plasmid with the phenotype AprLux+ was studied in chemostat. It was shown that the stability of the ratio of plasmid containing cells and cells without plasmids depends in the first place on the presence of the selective factor (ampicillin) in the medium and on the sources of carbon and energy limiting growth.

Correlation between temperature variations of static and dynamic properties in glass-forming liquids

DOE PAGES

Voylov, D. N.; Griffin, P. J.; Mercado, B.; ...

2016-12-29

In this detailed analysis of the static structure factor S(Q) in several glass-forming liquids we show that the temperature variations of the width of the main diffraction peak Q(T ) correlate with the fragility of these liquids. Our observation suggests a direct connection between rather subtle structural changes and sharp slowing down of structural relaxation in glass-forming liquids. We also show that this observation can be rationalized using the Adam-Gibbs approach, through a connection between temperature variations of structural correlation length, lc 2 /Q, and the size of cooperatively rearranging regions.

Linear and quadratic static response functions and structure functions in Yukawa liquids.

PubMed

Magyar, Péter; Donkó, Zoltán; Kalman, Gabor J; Golden, Kenneth I

2014-08-01

We compute linear and quadratic static density response functions of three-dimensional Yukawa liquids by applying an external perturbation potential in molecular dynamics simulations. The response functions are also obtained from the equilibrium fluctuations (static structure factors) in the system via the fluctuation-dissipation theorems. The good agreement of the quadratic response functions, obtained in the two different ways, confirms the quadratic fluctuation-dissipation theorem. We also find that the three-point structure function may be factorizable into two-point structure functions, leading to a cluster representation of the equilibrium triplet correlation function.

Structural modeling of the N-terminal signal–receiving domain of IκBα

PubMed Central

Yazdi, Samira; Durdagi, Serdar; Naumann, Michael; Stein, Matthias

2015-01-01

The transcription factor nuclear factor-κB (NF-κB) exerts essential roles in many biological processes including cell growth, apoptosis and innate and adaptive immunity. The NF-κB inhibitor (IκBα) retains NF-κB in the cytoplasm and thus inhibits nuclear localization of NF-κB and its association with DNA. Recent protein crystal structures of the C-terminal part of IκBα in complex with NF-κB provided insights into the protein-protein interactions but could not reveal structural details about the N-terminal signal receiving domain (SRD). The SRD of IκBα contains a degron, formed following phosphorylation by IκB kinases (IKK). In current protein X-ray structures, however, the SRD is not resolved and assumed to be disordered. Here, we combined secondary structure annotation and domain threading followed by long molecular dynamics (MD) simulations and showed that the SRD possesses well-defined secondary structure elements. We show that the SRD contains 3 additional stable α-helices supplementing the six ARDs present in crystallized IκBα. The IκBα/NF-κB protein-protein complex remained intact and stable during the entire simulations. Also in solution, free IκBα retains its structural integrity. Differences in structural topology and dynamics were observed by comparing the structures of NF-κB free and NF-κB bound IκBα-complex. This study paves the way for investigating the signaling properties of the SRD in the IκBα degron. A detailed atomic scale understanding of molecular mechanism of NF-κB activation, regulation and the protein-protein interactions may assist to design and develop novel chronic inflammation modulators. PMID:26157801

1 / f α noise and generalized diffusion in random Heisenberg spin systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agarwal, Kartiek; Demler, Eugene; Martin, Ivar

2015-11-01

We study the “flux-noise” spectrum of random-bond quantum Heisenberg spin systems using a real-space renormalization group (RSRG) procedure that accounts for both the renormalization of the system Hamiltonian and of a generic probe that measures the noise. For spin chains, we find that the dynamical structure factor Sq (f ), at finite wave vector q, exhibits a power-law behavior both at high and low frequencies f , with exponents that are connected to one another and to an anomalous dynamical exponent through relations that differ at T = 0 and T =∞. The low-frequency power-law behavior of the structure factormore » is inherited by any generic probe with a finite bandwidth and is of the form 1/f α with 0.5 < α < 1. An analytical calculation of the structure factor, assuming a limiting distribution of the RG flow parameters (spin size, length, bond strength) confirms numerical findings.More generally, we demonstrate that this form of the structure factor, at high temperatures, is a manifestation of anomalous diffusionwhich directly follows from a generalized spin-diffusion propagator.We also argue that 1/f -noise is intimately connected to many-body-localization at finite temperatures. In two dimensions, the RG procedure is less reliable; however, it becomes convergent for quasi-one-dimensional geometries where we find that one-dimensional 1/f α behavior is recovered at low frequencies; the latter configurations are likely representative of paramagnetic spin networks that produce 1/f α noise in SQUIDs.« less

Dynamic characteristics of undoped and p-doped Fabry-Perot InAs/InP quantum dash based ridge waveguide lasers for access/metro networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mollet, O., E-mail: oriane.mollet@lpn.cnrs.fr; Martinez, A.; Merghem, K.

In this paper, we report the characteristics of InAs/InP quantum dashes (QDash) based lasers emitting around 1.55 μm. An unprecedented high modal gain of ∼100 cm{sup −1} is obtained for an optimized active structure by stacking 12 QDash layers. Directly modulated lasers allowed achieving a modulation bandwidth of ∼10 GHz and a Henry factor around 5. Thanks to p-type doping, the Henry factor value is reduced down to 2.7 while the modulation bandwidth still amounts to ∼10 GHz. This shows that doping of the active region is important to improve the dynamic characteristics of QDash lasers.

Role of core excitation in ( d , p ) transfer reactions

DOE PAGES

Deltuva, A.; Ross, A.; Norvaišas, E.; ...

2016-10-24

In our recent work we found that core excitations can be important in extracting structure information from (d,p) reactions. Our objective is to systematically explore the role of core excitation in (d,p) reactions and to understand the origin of the dynamical effects. Based on the particle-rotor model of n+Be 10, we generate a number of models with a range of separation energies (S n=0.1–5.0 MeV), while maintaining a significant core excited component. We then apply the latest extension of the momentum-space-based Faddeev method, including dynamical core excitation in the reaction mechanism to all orders, to the Be 10(d,p)Be 11-like reactions,more » and study the excitation effects for beam energies E d=15–90 MeV. We study the resulting angular distributions and the differences between the spectroscopic factor that would be extracted from the cross sections, when including dynamical core excitation in the reaction, and that of the original structure model. We also explore how different partial waves affect the final cross section. Our results show a strong beam-energy dependence of the extracted spectroscopic factors that become smaller for intermediate beam energies. Finally, this dependence increases for loosely bound systems.« less

Cooperativity in Molecular Dynamics Structural Models and the Dielectric Spectra of 1,2-Ethanediol

NASA Astrophysics Data System (ADS)

Usacheva, T. M.

2018-05-01

Linear relationships are established between the experimental equilibrium correlation factor and the molecular dynamics (MD) mean value of the O-H···O bond angle and the longitudinal component of the unit vector of the mean statistical dipole moment of the cluster in liquid 1,2-ethanediol (12ED). The achievements of modern MD models in describing the experimental dispersion of the permittivity of 12ED by both continuous and discrete relaxation time spectra are analyzed. The advantage computer MD experiments have over dielectric spectroscopy for calculating relaxation time and determining the molecular diffusion mechanisms of the rearrangement of the network 12ED structure, which is more complex than water, is demonstrated.

Drivers of Macrofungi Community Structure Differ between Soil and Rotten-Wood Substrates in a Temperate Mountain Forest in China

PubMed Central

Chen, Yun; Svenning, Jens-Christian; Wang, Xueying; Cao, Ruofan; Yuan, Zhiliang; Ye, Yongzhong

2018-01-01

The effects of environmental and dispersal processes on macrofungi community assembly remain unclear. Further, it is not well understood if community assembly differs for different functional guilds of macrofungi, e.g., soil and rotten-wood macrofungi. In this study, using 2433 macrofungi sporocarps belonging to 217 species located within a forest dynamics plot in temperate mountain forest (China), we examined the explanatory power of topography, spatial eigenvectors (representing unknown spatial processes, e.g., dispersal), plant community, and light availability for local spatial variation in the macrofungi community through variance partitioning and partial least squares path modeling. We found spatial eigenvectors and light as the most important factors for explaining species richness and composition of macrofungi. Light was negatively correlated with species richness of macrofungi. Furthermore, species richness and composition of soil macrofungi were best explained by light, and species richness and composition of rotten-wood macrofungi were best explained by spatial eigenvectors. Woody plant community structure was not an important factor for species richness and composition of macrofungi. Our findings suggest that spatial processes, perhaps dispersal limitation, and light availability were the most important factors affecting macrofungi community in temperate deciduous broad-leaved forest. Major differences in influencing factors between soil and rotten-wood macrofungi were observed, with light as the major driver for soil macrofungi and unknown spatial processes as the major driver for rotten-wood macrofungi. These findings shed new light to the processes shaping community assembly in macrofungi in temperate deciduous broad-leaved forest and point to the potential importance of both intrinsic dynamics, such as dispersal, and external forcing, such as forest dynamics, via its effect on light availability. PMID:29410660

The Development of Executive Functions and Early Mathematics: A Dynamic Relationship

ERIC Educational Resources Information Center

Van der Ven, Sanne H. G.; Kroesbergen, Evelyn H.; Boom, Jan; Leseman, Paul P. M.

2012-01-01

Background: The relationship between executive functions and mathematical skills has been studied extensively, but results are inconclusive, and how this relationship evolves longitudinally is largely unknown. Aim: The aim was to investigate the factor structure of executive functions in inhibition, shifting, and updating; the longitudinal…

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations.

PubMed

Negre, Christian F A; Mniszewski, Susan M; Cawkwell, Marc J; Bock, Nicolas; Wall, Michael E; Niklasson, Anders M N

2016-07-12

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive, iterative refinement of an initial guess of Z (inverse square root of the overlap matrix S). The initial guess of Z is obtained beforehand by using either an approximate divide-and-conquer technique or dynamical methods, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under the incomplete, approximate, iterative refinement of Z. Linear-scaling performance is obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables efficient shared-memory parallelization. As we show in this article using self-consistent density-functional-based tight-binding MD, our approach is faster than conventional methods based on the diagonalization of overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4158-atom water-solvated polyalanine system, we find an average speedup factor of 122 for the computation of Z in each MD step.

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

DOE PAGES

Negre, Christian F. A; Mniszewski, Susan M.; Cawkwell, Marc Jon; ...

2016-06-06

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive iterative re nement of an initial guess Z of the inverse overlap matrix S. The initial guess of Z is obtained beforehand either by using an approximate divide and conquer technique or dynamically, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under incomplete approximate iterative re nement of Z. Linear scaling performance ismore » obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables e cient shared memory parallelization. As we show in this article using selfconsistent density functional based tight-binding MD, our approach is faster than conventional methods based on the direct diagonalization of the overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4,158 atom water-solvated polyalanine system we nd an average speedup factor of 122 for the computation of Z in each MD step.« less

Highly dynamic animal contact network and implications on disease transmission

PubMed Central

Chen, Shi; White, Brad J.; Sanderson, Michael W.; Amrine, David E.; Ilany, Amiyaal; Lanzas, Cristina

2014-01-01

Contact patterns among hosts are considered as one of the most critical factors contributing to unequal pathogen transmission. Consequently, networks have been widely applied in infectious disease modeling. However most studies assume static network structure due to lack of accurate observation and appropriate analytic tools. In this study we used high temporal and spatial resolution animal position data to construct a high-resolution contact network relevant to infectious disease transmission. The animal contact network aggregated at hourly level was highly variable and dynamic within and between days, for both network structure (network degree distribution) and individual rank of degree distribution in the network (degree order). We integrated network degree distribution and degree order heterogeneities with a commonly used contact-based, directly transmitted disease model to quantify the effect of these two sources of heterogeneity on the infectious disease dynamics. Four conditions were simulated based on the combination of these two heterogeneities. Simulation results indicated that disease dynamics and individual contribution to new infections varied substantially among these four conditions under both parameter settings. Changes in the contact network had a greater effect on disease dynamics for pathogens with smaller basic reproduction number (i.e. R0 < 2). PMID:24667241

Large space structures and systems in the space station era: A bibliography with indexes (supplement 03)

NASA Technical Reports Server (NTRS)

1991-01-01

Bibliographies and abstracts are listed for 1221 reports, articles, and other documents introduced into the NASA scientific and technical information system between January 1, 1991 and June 30, 1991. Topics covered include large space structures and systems, space stations, extravehicular activity, thermal environments and control, tethering, spacecraft power supplies, structural concepts and control systems, electronics, advanced materials, propulsion, policies and international cooperation, vibration and dynamic controls, robotics and remote operations, data and communication systems, electric power generation, space commercialization, orbital transfer, and human factors engineering.

Several routes to the glassy states in the one component soft core system: revisited by molecular dynamics.

PubMed

Habasaki, Junko; Ueda, Akira

2011-02-28

Molecular dynamics simulations have been performed to study the glass transition for the soft core system with a pair potential φ(n)(r) = ε(σ∕r)(n) of n = 12. Using the compressibility factor, PV/Nk(B)T=P̃(ρ*), its phase diagram can be represented as a function of a reduced density, ρ∗ = ρ(ε∕k(B)T)(3∕n), where ρ = Nσ(3)∕V. In the present work, NVE relaxations to the glassy or crystalline states starting from the unstable states in the phase diagram have been revisited in details and compared with other processes. Relaxation processes can be characterized by the time dependence of the dynamical compressibility factor (PV/Nk(B)T)(t) (≡g(ρ(t)*)) on the phase diagram. In some cases, g(ρ(t)*) reached a crystal branch in the phase diagram; however, metastable states are found in many cases. With connecting points for the metastable states in the phase diagram, we can define a glass branch where the dynamics of particles are almost frozen. The structures observed there have common properties characterized as glasses. Although overlaps of glass forming process and nanocrystallization process are observed in some cases, these behaviors are distinguishable to each other by the characteristics of structures. There are several routes to the glass branch and we suggest that all of them are the glass transition.

Simulation study of the initial crystallization processes of poly(3-hexylthiophene) in solution: ordering dynamics of main chains and side chains.

PubMed

Takizawa, Yuumi; Shimomura, Takeshi; Miura, Toshiaki

2013-05-23

We study the initial nucleation dynamics of poly(3-hexylthiophene) (P3HT) in solution, focusing on the relationship between the ordering process of main chains and that of side chains. We carried out Langevin dynamics simulation and found that the initial nucleation processes consist of three steps: the ordering of ring orientation, the ordering of main-chain vectors, and the ordering of side chains. At the start, the normal vectors of thiophene rings aligned in a very short time, followed by alignment of main-chain end-to-end vectors. The flexible side-chain ordering took almost 5 times longer than the rigid-main-chain ordering. The simulation results indicated that the ordering of side chains was induced after the formation of the regular stack structure of main chains. This slow ordering dynamics of flexible side chains is one of the factors that cause anisotropic nuclei growth, which would be closely related to the formation of nanofiber structures without external flow field. Our simulation results revealed how the combined structure of the planar and rigid-main-chain backbones and the sparse flexible side chains lead to specific ordering behaviors that are not observed in ordinary linear polymer crystallization processes.

A hybrid approach for nondestructive assessment and design optimisation and testing of in-service machinery

NASA Astrophysics Data System (ADS)

Rahman, Abdul Ghaffar Abdul; Noroozi, Siamak; Dupac, Mihai; Mahathir Syed Mohd Al-Attas, Syed; Vinney, John E.

2013-03-01

Complex rotating machinery requires regular condition monitoring inspections to assess their running conditions and their structural integrity to prevent catastrophic failures. Machine failures can be divided into two categories. First is the wear and tear during operation, they range from bearing defects, gear damage, misalignment, imbalance or mechanical looseness, for which simple condition-based maintenance techniques can easily detect the root cause and trigger remedial action process. The second factor in machine failure is caused by the inherent design faults that usually happened due to many reasons such as improper installation, poor servicing, bad workmanship and structural dynamics design deficiency. In fact, individual machines components are generally dynamically well designed and rigorously tested. However, when these machines are assembled on sight and linked together, their dynamic characteristics will change causing unexpected behaviour of the system. Since nondestructive evaluation provides an excellent alternative to the classical monitoring and proved attractive due to the possibility of performing reliable assessments of all types of machinery, the novel dynamic design verification procedure - based on the combination of in-service operation deflection shape measurement, experimental modal analysis and iterative inverse finite element analysis - proposed here allows quick identification of structural weakness, and helps to provide and verify the solutions.

New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Lihong; Fang, Wei-Hai, E-mail: fangwh@bnu.edu.cn

2016-04-14

In this work, the combined electronic structure calculations and non-adiabatic dynamics simulations were performed for understanding mechanistic photodissociation of cyclobutanone at ∼248 nm. Besides the stationary and intersection structures reported before, two new conical intersections between the ground (S{sub 0}) and the first excited singlet (S{sub 1}) states were determined in the present study, which were confirmed to be the new S{sub 1} → S{sub 0} funnels by the ab initio multiple spawning dynamic simulation, giving rise to products in the S{sub 0} state selectively. The time evolution of the S{sub 1} electronic population was fitted with the pure exponentialmore » formulae, from which the S{sub 1} lifetime was estimated to be 484.0 fs. The time constant for the S{sub 1} α-cleavage is calculated to be 176.6 fs, which is based on the present dynamics simulation. As a result of the ultrafast S{sub 1} processes, the statistical distribution of the excess energies is prevented in the S{sub 1} state. The S{sub 1} dynamic effect (the nonergodic behavior) was predicted to be an important factor that is responsible for the wavelength dependence of the branching ratio of photodissociation products, which will be discussed in detail.« less

Exciton Dynamics, Transport, and Annihilation in Atomically Thin Two-Dimensional Semiconductors.

PubMed

Yuan, Long; Wang, Ti; Zhu, Tong; Zhou, Mingwei; Huang, Libai

2017-07-20

Large binding energy and unique exciton fine structure make the transition metal dichalcogenides (TMDCs) an ideal platform to study exciton behaviors in two-dimensional (2D) systems. While excitons in these systems have been extensively researched, there currently lacks a consensus on mechanisms that control dynamics. In this Perspective, we discuss extrinsic and intrinsic factors in exciton dynamics, transport, and annihilation in 2D TMDCs. Intrinsically, dark and bright exciton energy splitting is likely to play a key role in modulating the dynamics. Extrinsically, defect scattering is prevalent in single-layer TMDCs, which leads to rapid picosecond decay and limits exciton transport. The exciton-exciton annihilation process in single-layer TMDCs is highly efficient, playing an important role in the nonradiative recombination rate in the high exciton density regime. Future challenges and opportunities to control exciton dynamics are discussed.

Dynamics of a broad-band quantum cascade laser: from chaos to coherent dynamics and mode-locking

NASA Astrophysics Data System (ADS)

Columbo, L. L.; Barbieri, S.; Sirtori, C.; Brambilla, M.

2018-02-01

The dynamics of a multimode Quantum Cascade Laser, is studied in a model based on effective semiconductor Maxwell-Bloch equations, encompassing key features for the radiationmedium interaction such as an asymmetric, frequency dependent, gain and refractive index as well as the phase-amplitude coupling provided by the Henry factor. By considering the role of the free spectral range and Henry factor, we develop criteria suitable to identify the conditions which allow to destabilize, close to threshold, the traveling wave emitted by the laser and lead to chaotic or regular multimode dynamics. In the latter case our simulations show that the field oscillations are associated to self-confined structures which travel along the laser cavity, bridging mode-locking and solitary wave propagation. In addition, we show how a RF modulation of the bias current leads to active mode-locking yielding high-contrast, picosecond pulses. Our results compare well with recent experiments on broad-band THz-QCLs and may help understanding the conditions for the generation of ultrashort pulses and comb operation in Mid-IR and THz spectral regions

A Simplified Model of Local Structure in Aqueous Proline Amino Acid Revealed by First-Principles Molecular Dynamics Simulations

PubMed Central

Troitzsch, Raphael Z.; Tulip, Paul R.; Crain, Jason; Martyna, Glenn J.

2008-01-01

Aqueous proline solutions are deceptively simple as they can take on complex roles such as protein chaperones, cryoprotectants, and hydrotropic agents in biological processes. Here, a molecular level picture of proline/water mixtures is developed. Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations of aqueous proline amino acid at the B-LYP level of theory, performed using IBM's Blue Gene/L supercomputer and massively parallel software, reveal hydrogen-bonding propensities that are at odds with the predictions of the CHARMM22 empirical force field but are in better agreement with results of recent neutron diffraction experiments. In general, the CPAIMD (B-LYP) simulations predict a simplified structural model of proline/water mixtures consisting of fewer distinct local motifs. Comparisons of simulation results to experiment are made by direct evaluation of the neutron static structure factor S(Q) from CPAIMD (B-LYP) trajectories as well as to the results of the empirical potential structure refinement reverse Monte Carlo procedure applied to the neutron data. PMID:18790850

Clustered marginalization of minorities during social transitions induced by co-evolution of behaviour and network structure

NASA Astrophysics Data System (ADS)

Schleussner, Carl-Friedrich; Donges, Jonathan F.; Engemann, Denis A.; Levermann, Anders

2016-08-01

Large-scale transitions in societies are associated with both individual behavioural change and restructuring of the social network. These two factors have often been considered independently, yet recent advances in social network research challenge this view. Here we show that common features of societal marginalization and clustering emerge naturally during transitions in a co-evolutionary adaptive network model. This is achieved by explicitly considering the interplay between individual interaction and a dynamic network structure in behavioural selection. We exemplify this mechanism by simulating how smoking behaviour and the network structure get reconfigured by changing social norms. Our results are consistent with empirical findings: The prevalence of smoking was reduced, remaining smokers were preferentially connected among each other and formed increasingly marginalized clusters. We propose that self-amplifying feedbacks between individual behaviour and dynamic restructuring of the network are main drivers of the transition. This generative mechanism for co-evolution of individual behaviour and social network structure may apply to a wide range of examples beyond smoking.

A simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations.

PubMed

Troitzsch, Raphael Z; Tulip, Paul R; Crain, Jason; Martyna, Glenn J

2008-12-01

Aqueous proline solutions are deceptively simple as they can take on complex roles such as protein chaperones, cryoprotectants, and hydrotropic agents in biological processes. Here, a molecular level picture of proline/water mixtures is developed. Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations of aqueous proline amino acid at the B-LYP level of theory, performed using IBM's Blue Gene/L supercomputer and massively parallel software, reveal hydrogen-bonding propensities that are at odds with the predictions of the CHARMM22 empirical force field but are in better agreement with results of recent neutron diffraction experiments. In general, the CPAIMD (B-LYP) simulations predict a simplified structural model of proline/water mixtures consisting of fewer distinct local motifs. Comparisons of simulation results to experiment are made by direct evaluation of the neutron static structure factor S(Q) from CPAIMD (B-LYP) trajectories as well as to the results of the empirical potential structure refinement reverse Monte Carlo procedure applied to the neutron data.

Postnatal brain development: Structural imaging of dynamic neurodevelopmental processes

PubMed Central

Jernigan, Terry L.; Baaré, William F. C.; Stiles, Joan; Madsen, Kathrine Skak

2013-01-01

After birth, there is striking biological and functional development of the brain’s fiber tracts as well as remodeling of cortical and subcortical structures. Behavioral development in children involves a complex and dynamic set of genetically guided processes by which neural structures interact constantly with the environment. This is a protracted process, beginning in the third week of gestation and continuing into early adulthood. Reviewed here are studies using structural imaging techniques, with a special focus on diffusion weighted imaging, describing age-related brain maturational changes in children and adolescents, as well as studies that link these changes to behavioral differences. Finally, we discuss evidence for effects on the brain of several factors that may play a role in mediating these brain–behavior associations in children, including genetic variation, behavioral interventions, and hormonal variation associated with puberty. At present longitudinal studies are few, and we do not yet know how variability in individual trajectories of biological development in specific neural systems map onto similar variability in behavioral trajectories. PMID:21489384

Phonon and magnetic structure in δ-plutonium from density-functional theory

DOE PAGES

Söderlind, Per; Zhou, F.; Landa, A.; ...

2015-10-30

We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure andmore » (ii) the disordered-local-moment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.« less

Clustered marginalization of minorities during social transitions induced by co-evolution of behaviour and network structure.

PubMed

Schleussner, Carl-Friedrich; Donges, Jonathan F; Engemann, Denis A; Levermann, Anders

2016-08-11

Large-scale transitions in societies are associated with both individual behavioural change and restructuring of the social network. These two factors have often been considered independently, yet recent advances in social network research challenge this view. Here we show that common features of societal marginalization and clustering emerge naturally during transitions in a co-evolutionary adaptive network model. This is achieved by explicitly considering the interplay between individual interaction and a dynamic network structure in behavioural selection. We exemplify this mechanism by simulating how smoking behaviour and the network structure get reconfigured by changing social norms. Our results are consistent with empirical findings: The prevalence of smoking was reduced, remaining smokers were preferentially connected among each other and formed increasingly marginalized clusters. We propose that self-amplifying feedbacks between individual behaviour and dynamic restructuring of the network are main drivers of the transition. This generative mechanism for co-evolution of individual behaviour and social network structure may apply to a wide range of examples beyond smoking.

Preferential solvation, ion pairing, and dynamics of concentrated aqueous solutions of divalent metal nitrate salts

NASA Astrophysics Data System (ADS)

Yadav, Sushma; Chandra, Amalendu

2017-12-01

We have investigated the characteristics of preferential solvation of ions, structure of solvation shells, ion pairing, and dynamics of aqueous solutions of divalent alkaline-earth metal nitrate salts at varying concentration by means of molecular dynamics simulations. Hydration shell structures and the extent of preferential solvation of the metal and nitrate ions in the solutions are investigated through calculations of radial distribution functions, tetrahedral ordering, and also spatial distribution functions. The Mg2+ ions are found to form solvent separated ion-pairs while the Ca2+ and Sr2+ ions form contact ion pairs with the nitrate ions. These findings are further corroborated by excess coordination numbers calculated through Kirkwood-Buff G factors for different ion-ion and ion-water pairs. The ion-pairing propensity is found to be in the order of Mg(NO3) 2 < C a (NO3) 2 < S r (NO3) 2, and it follows the trend given by experimental activity coefficients. It is found that proper modeling of these solutions requires the inclusion of electronic polarization of the ions which is achieved in the current study through electronic continuum correction force fields. A detailed analysis of the effects of ion-pairs on the structure and dynamics of water around the hydrated ions is done through classification of water into different subspecies based on their locations around the cations or anions only or bridged between them. We have looked at the diffusion coefficients, relaxation of orientational correlation functions, and also the residence times of different subspecies of water to explore the dynamics of water in different structural environments in the solutions. The current results show that the water molecules are incorporated into fairly well-structured hydration shells of the ions, thus decreasing the single-particle diffusivities and increasing the orientational relaxation times of water with an increase in salt concentration. The different structural motifs also lead to the presence of substantial dynamical heterogeneity in these solutions of strongly interacting ions. The current study helps us to understand the molecular details of hydration structure, ion pairing, and dynamics of water in the solvation shells and also of ion diffusion in aqueous solutions of divalent metal nitrate salts.

Scale-dependent variation in forest structures in naturally dynamic boreal forest landscapes

NASA Astrophysics Data System (ADS)

Kulha, Niko; Pasanen, Leena; De Grandpré, Louis; Kuuluvainen, Timo; Aakala, Tuomas

2017-04-01

Natural forest structures vary at multiple spatial scales. This variation reflects the occurrence of driving factors, such as disturbances and variation in soil or topography. To explore and understand the linkages of forest structural characteristics and factors driving their variation, we need to recognize how the structural characteristics vary in relation to spatial scale. This can be achieved by identifying scale-dependent features in forest structure within unmanaged forest landscapes. By identifying these features and examining their relationship with potential driving factors, we can better understand the dynamics of forest structural development. Here, we examine the spatial variation in forest structures at multiple spatial scales, utilizing data from old-growth boreal forests in two regions with contrasting disturbance regimes: northern Finland and north-eastern Québec, Canada ( 67° 45'N, 29° 36'E, 49° 39'N, 67° 55'W, respectively). The three landscapes (4 km2 each) in Finland are dominated by Pinus sylvestris and Picea abies, whereas the two landscapes in Québec are dominated by Abies balsamea and Picea mariana. Québec's forests are a subject to cyclic outbreaks of the eastern spruce budworm, causing extensive mortality especially in A. balsamea-dominated stands. In the Finnish landscapes, gap- to patch-scale disturbances due to tree senescence, fungi and wind, as well as infrequent surface fires in areas dominated by P. sylvestris, prevail. Owing to the differences in the species compositions and the disturbance regimes, we expect differing scales of variation between the landscapes. To quantify patterns of variation, we visually interpret stereopairs of recent aerial photographs. From the photographs, we collect information on forest canopy coverage, species composition and dead wood. For the interpretation, each 4 km2 plot is divided into 0.1ha square cells (4096 per plot). Interpretations are validated against field observations and compiled to raster maps. We analyze the raster maps with Bayesian scale space approach (iBSiZer), which aims in capturing credible variations at different spatial scales. As a result, we can detect structural entities (e.g. patches with higher canopy cover), which deviate credibly from their surroundings. The detected entities can further be linked to specific drivers. Our results show that the role of a particular driving factor varies in relation to spatial scale. For example, in the Finnish landscapes, topoedaphic factors exerted a stronger control on broad-scale forest structural characteristics, whereas recent disturbances (quantified as the amount of dead wood) appeared to play an important role in explaining the smaller scale variation of forest structures. Here, we showcase the methodology used in the detection of scale-dependent forest structural entities and present the results of our analysis of the spatial scales of variation in the natural boreal forest structures.

Effects of Piezoelectric (PZT) Sensor Bonding and the Characteristics of the Host Structure on Impedance Based Structural Health Monitoring

NASA Technical Reports Server (NTRS)

Jalloh, Abdul

2005-01-01

This study was conducted to investigate the effects of certain factors on the impedance signal in structural health monitoring. These factors were: the quality of the bond between the sensor and the host structure, and the characteristics of the host structure, such as geometry, mass, and material properties. This work was carried out to answer a set of questions, related to these factors, that were developed by the project team. The project team was comprised of Dr. Doug Ramers and Dr. Abdul Jalloh of the Summer Faculty Fellowship Program, Mr. Arnaldo Colon- Perez, a student intern from the University of Puerto Rico of Turabo, and Mr. John Lassiter and Mr. Bob Engberg of the Structural and Dynamics Test Group at NASA Marshall Space Flight Center (MSFC). This study was based on a review of the literature on structural health monitoring to investigate the factors referred to above because there was not enough time to plan and conduct the appropriate tests at MSFC during the tenure of the Summer Faculty Fellowship Program project members. The surveyed literature documents works on structural health monitoring that were based on laboratory tests that were conducted using bolted trusses and other civil engineering type structures for the most part. These are not the typical types of structures used in designing and building NASA s space vehicles and systems. It was therefore recommended that tests be conducted using NASA type structures, such as pressure vessels, to validate the observations made in this report.

Epidemic spreading between two coupled subpopulations with inner structures

NASA Astrophysics Data System (ADS)

Ruan, Zhongyuan; Tang, Ming; Gu, Changgui; Xu, Jinshan

2017-10-01

The structure of underlying contact network and the mobility of agents are two decisive factors for epidemic spreading in reality. Here, we study a model consisting of two coupled subpopulations with intra-structures that emphasizes both the contact structure and the recurrent mobility pattern of individuals simultaneously. We show that the coupling of the two subpopulations (via interconnections between them and round trips of individuals) makes the epidemic threshold in each subnetwork to be the same. Moreover, we find that the interconnection probability between two subpopulations and the travel rate are important factors for spreading dynamics. In particular, as a function of interconnection probability, the epidemic threshold in each subpopulation decreases monotonously, which enhances the risks of an epidemic. While the epidemic threshold displays a non-monotonic variation as travel rate increases. Moreover, the asymptotic infected density as a function of travel rate in each subpopulation behaves differently depending on the interconnection probability.

Recursive dynamics for flexible multibody systems using spatial operators

NASA Technical Reports Server (NTRS)

Jain, A.; Rodriguez, G.

1990-01-01

Due to their structural flexibility, spacecraft and space manipulators are multibody systems with complex dynamics and possess a large number of degrees of freedom. Here the spatial operator algebra methodology is used to develop a new dynamics formulation and spatially recursive algorithms for such flexible multibody systems. A key feature of the formulation is that the operator description of the flexible system dynamics is identical in form to the corresponding operator description of the dynamics of rigid multibody systems. A significant advantage of this unifying approach is that it allows ideas and techniques for rigid multibody systems to be easily applied to flexible multibody systems. The algorithms use standard finite-element and assumed modes models for the individual body deformation. A Newton-Euler Operator Factorization of the mass matrix of the multibody system is first developed. It forms the basis for recursive algorithms such as for the inverse dynamics, the computation of the mass matrix, and the composite body forward dynamics for the system. Subsequently, an alternative Innovations Operator Factorization of the mass matrix, each of whose factors is invertible, is developed. It leads to an operator expression for the inverse of the mass matrix, and forms the basis for the recursive articulated body forward dynamics algorithm for the flexible multibody system. For simplicity, most of the development here focuses on serial chain multibody systems. However, extensions of the algorithms to general topology flexible multibody systems are described. While the computational cost of the algorithms depends on factors such as the topology and the amount of flexibility in the multibody system, in general, it appears that in contrast to the rigid multibody case, the articulated body forward dynamics algorithm is the more efficient algorithm for flexible multibody systems containing even a small number of flexible bodies. The variety of algorithms described here permits a user to choose the algorithm which is optimal for the multibody system at hand. The availability of a number of algorithms is even more important for real-time applications, where implementation on parallel processors or custom computing hardware is often necessary to maximize speed.

Bone matrix to growth factors: location, location, location

PubMed Central

Todorovic, Vesna

2010-01-01

The demonstration that fibrillin-1 mutations perturb transforming growth factor (TGF)–β bioavailability/signaling in Marfan syndrome (MFS) changed the view of the extracellular matrix as a passive structural support to a dynamic modulator of cell behavior. In this issue, Nistala et al. (2010. J. Cell Biol. doi: 10.1083/jcb.201003089) advance this concept by demonstrating how fibrillin-1 and -2 regulate TGF-β and bone morphogenetic protein (BMP) action during osteoblast maturation. PMID:20855500

Molecular dynamic simulation of Trastuzumab F(ab’)2 structure in corporation with HER2 as a theranostic agent of breast cancer

NASA Astrophysics Data System (ADS)

Hermanto, S.; Yusuf, M.; Mutalib, A.; Hudiyono, S.

2017-05-01

Trastuzumab as intact IgG are well researched for theranostic agent in HER2 overexpressed breast cancer. However, due to the relatively large of molecules it is slowly moved and weak penetration of the target cells. Fragmentation of trastzumab has been developed by pepsin cleavages to get the F(ab’)2 fragments. To observe the stability and accessibility of F(ab’)2 structure in corporation with HER2 (human epidermal growth factor receptor-2), the structure of antibody modeling had been developed with 1IGT as a template. Molecular dynamics (MD) of the F(ab’)2 structure simulation has been done in the aqueous phase with AMBER trajectories for 20 ns. Computational visualization by VMD (Visual Molecular Dynamics) were applied to identify binding site interaction details between trastuzumab F(ab’)2 and HER2 receptor. The results of MD simulations indicated that the fragmentation of trastuzumab F(ab’)2 did not change the structure and conformation of F(ab’)2 as a whole, especially in the CDR (Complementarity Determining Region) area. SASA (solvent accessibility surface area) analysis on lysine residues showed that formation of conjugate DOTA-F(ab’)2 predicted occur on outside of the CDR regions so its not interfered with binding affinity for the HER2 receptor. The molecular dynamic simulation of DOTA-F(ab’)2 with HER2 receptor in aqueous system generated ΔGbinding more highly (15.5066 kkal/mol) than positive control HER2-Fab (-45.1446 kkal/mol).

Structural dynamics of the MecA-ClpC complex: a type II AAA+ protein unfolding machine.

PubMed

Liu, Jing; Mei, Ziqing; Li, Ningning; Qi, Yutao; Xu, Yanji; Shi, Yigong; Wang, Feng; Lei, Jianlin; Gao, Ning

2013-06-14

The MecA-ClpC complex is a bacterial type II AAA(+) molecular machine responsible for regulated unfolding of substrates, such as transcription factors ComK and ComS, and targeting them to ClpP for degradation. The six subunits of the MecA-ClpC complex form a closed barrel-like structure, featured with three stacked rings and a hollow passage, where substrates are threaded and translocated through successive pores. Although the general concepts of how polypeptides are unfolded and translocated by internal pore loops of AAA(+) proteins have long been conceived, the detailed mechanistic model remains elusive. With cryoelectron microscopy, we captured four different structures of the MecA-ClpC complexes. These complexes differ in the nucleotide binding states of the two AAA(+) rings and therefore might presumably reflect distinctive, representative snapshots from a dynamic unfolding cycle of this hexameric complex. Structural analysis reveals that nucleotide binding and hydrolysis modulate the hexameric complex in a number of ways, including the opening of the N-terminal ring, the axial and radial positions of pore loops, the compactness of the C-terminal ring, as well as the relative rotation between the two nucleotide-binding domain rings. More importantly, our structural and biochemical data indicate there is an active allosteric communication between the two AAA(+) rings and suggest that concerted actions of the two AAA(+) rings are required for the efficiency of the substrate unfolding and translocation. These findings provide important mechanistic insights into the dynamic cycle of the MecA-ClpC unfoldase and especially lay a foundation toward the complete understanding of the structural dynamics of the general type II AAA(+) hexamers.

Conformational analysis of bis(methylthio)methane and diethyl sulfide molecules in the liquid phase: reverse Monte Carlo studies using classical interatomic potential functions.

PubMed

Gereben, Orsolya; Pusztai, László

2013-11-13

Series of flexible molecule reverse Monte Carlo calculations, using bonding and non-bonding interatomic potential functions (FMP-RMC), were performed starting from previous molecular dynamics results that had applied the OPLS-AA and EncadS force fields. During RMC modeling, the experimental x-ray total scattering structure factor was approached. The discrepancy between experimental and calculated structure factors, in comparison with the molecular dynamics results, decreased substantially in each case. The room temperature liquid structure of bis(methylthio)methane is excellently described by the FMP-RMC simulation that applied the EncadS force field parameters. The main conformer was found to be AG with 55.2%, followed by 37.2% of G(+)G(+) (G(-)G(-)) and 7.6% of AA; the stability of the G(+)G(+) (G(-)G(-)) conformer is most probably caused by the anomer effect. The liquid structure of diethyl sulfide can be best described by applying the OPLS-AA force field parameters during FMP-RMC simulation, although in this case the force field parameters were found to be not fully compatible with experimental data. Here, the two main conformers are AG (50.6%) and the AA (40%). In addition to findings on the actual real systems, a fairly detailed comparison between traditional and FMP-RMC methodology is provided.

Structural features that predict real-value fluctuations of globular proteins.

PubMed

Jamroz, Michal; Kolinski, Andrzej; Kihara, Daisuke

2012-05-01

It is crucial to consider dynamics for understanding the biological function of proteins. We used a large number of molecular dynamics (MD) trajectories of nonhomologous proteins as references and examined static structural features of proteins that are most relevant to fluctuations. We examined correlation of individual structural features with fluctuations and further investigated effective combinations of features for predicting the real value of residue fluctuations using the support vector regression (SVR). It was found that some structural features have higher correlation than crystallographic B-factors with fluctuations observed in MD trajectories. Moreover, SVR that uses combinations of static structural features showed accurate prediction of fluctuations with an average Pearson's correlation coefficient of 0.669 and a root mean square error of 1.04 Å. This correlation coefficient is higher than the one observed in predictions by the Gaussian network model (GNM). An advantage of the developed method over the GNMs is that the former predicts the real value of fluctuation. The results help improve our understanding of relationships between protein structure and fluctuation. Furthermore, the developed method provides a convienient practial way to predict fluctuations of proteins using easily computed static structural features of proteins. Copyright © 2012 Wiley Periodicals, Inc.

Direct comparison of elastic incoherent neutron scattering experiments with molecular dynamics simulations of DMPC phase transitions.

PubMed

Aoun, Bachir; Pellegrini, Eric; Trapp, Marcus; Natali, Francesca; Cantù, Laura; Brocca, Paola; Gerelli, Yuri; Demé, Bruno; Marek Koza, Michael; Johnson, Mark; Peters, Judith

2016-04-01

Neutron scattering techniques have been employed to investigate 1,2-dimyristoyl-sn -glycero-3-phosphocholine (DMPC) membranes in the form of multilamellar vesicles (MLVs) and deposited, stacked multilamellar-bilayers (MLBs), covering transitions from the gel to the liquid phase. Neutron diffraction was used to characterise the samples in terms of transition temperatures, whereas elastic incoherent neutron scattering (EINS) demonstrates that the dynamics on the sub-macromolecular length-scale and pico- to nano-second time-scale are correlated with the structural transitions through a discontinuity in the observed elastic intensities and the derived mean square displacements. Molecular dynamics simulations have been performed in parallel focussing on the length-, time- and temperature-scales of the neutron experiments. They correctly reproduce the structural features of the main gel-liquid phase transition. Particular emphasis is placed on the dynamical amplitudes derived from experiment and simulations. Two methods are used to analyse the experimental data and mean square displacements. They agree within a factor of 2 irrespective of the probed time-scale, i.e. the instrument utilized. Mean square displacements computed from simulations show a comparable level of agreement with the experimental values, albeit, the best match with the two methods varies for the two instruments. Consequently, experiments and simulations together give a consistent picture of the structural and dynamical aspects of the main lipid transition and provide a basis for future, theoretical modelling of dynamics and phase behaviour in membranes. The need for more detailed analytical models is pointed out by the remaining variation of the dynamical amplitudes derived in two different ways from experiments on the one hand and simulations on the other.

Determination of the hydrogen-bond network and the ferrimagnetic structure of a rockbridgeite-type compound, {Fe^{2+Fe^{3+}_{3.2}(Mn^{2+}, Zn)_{0.8}(PO_{4})_{3}(OH)_{4.2}(HOH)_{0.8}}}

NASA Astrophysics Data System (ADS)

Röska, B.; Park, S.-H.; Behal, D.; Hess, K.-U.; Günther, A.; Benka, G.; Pfleiderer, C.; Hoelzel, M.; Kimura, T.

2018-06-01

Applying neutron powder diffraction, four unique hydrogen positions were determined in a rockbridgeite-type compound, . Its honeycomb-like H-bond network running without interruption along the crystallographic axis resembles those in alkali sulphatic and arsenatic oxyhydroxides. They provide the so-called dynamically disordered H-bond network over which protons are superconducting in a vehicle mechanism. This is indicated by dramatic increases of dielectric constant and loss factor at room temperature. The relevance of static and dynamic disorder of OH and HOH groups are explained in terms of a high number of structural defects at octahedral chains alternatingly half-occupied by cations. The structure is built up by unusual octahedral doublet, triplet, and quartet clusters of aliovalent 3d transition metal cations, predicting complicate magnetic ordering and interaction. The ferrimagnetic structure below the Curie temperature –83 K could be determined from the structure analysis with neutron diffraction data at 25 K.

Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis

PubMed Central

Singh, Satendra; Singh, Atul Kumar; Gautam, Budhayash

2013-01-01

In our presented research, we made an attempt to predict the 3D model for cysteine synthase (A2GMG5_TRIVA) using homology-modeling approaches. To investigate deeper into the predicted structure, we further performed a molecular dynamics simulation for 10 ns and calculated several supporting analysis for structural properties such as RMSF, radius of gyration, and the total energy calculation to support the predicted structured model of cysteine synthase. The present findings led us to conclude that the proposed model is stereochemically stable. The overall PROCHECK G factor for the homology-modeled structure was −0.04. On the basis of the virtual screening for cysteine synthase against the NCI subset II molecule, we present the molecule 1-N, 4-N-bis [3-(1H-benzimidazol-2-yl) phenyl] benzene-1,4-dicarboxamide (ZINC01690699) having the minimum energy score (−13.0 Kcal/Mol) and a log P value of 6 as a potential inhibitory molecule used to inhibit the growth of T. vaginalis infection. PMID:24073401

Ultrathin thermoresponsive self-folding 3D graphene

PubMed Central

Xu, Weinan; Qin, Zhao; Chen, Chun-Teh; Kwag, Hye Rin; Ma, Qinli; Sarkar, Anjishnu; Buehler, Markus J.; Gracias, David H.

2017-01-01

Graphene and other two-dimensional materials have unique physical and chemical properties of broad relevance. It has been suggested that the transformation of these atomically planar materials to three-dimensional (3D) geometries by bending, wrinkling, or folding could significantly alter their properties and lead to novel structures and devices with compact form factors, but strategies to enable this shape change remain limited. We report a benign thermally responsive method to fold and unfold monolayer graphene into predesigned, ordered 3D structures. The methodology involves the surface functionalization of monolayer graphene using ultrathin noncovalently bonded mussel-inspired polydopamine and thermoresponsive poly(N-isopropylacrylamide) brushes. The functionalized graphene is micropatterned and self-folds into ordered 3D structures with reversible deformation under a full control by temperature. The structures are characterized using spectroscopy and microscopy, and self-folding is rationalized using a multiscale molecular dynamics model. Our work demonstrates the potential to design and fabricate ordered 3D graphene structures with predictable shape and dynamics. We highlight applicability by encapsulating live cells and creating nonlinear resistor and creased transistor devices. PMID:28989963

Hydrology Affects Environmental and Spatial Structuring of Microalgal Metacommunities in Tropical Pacific Coast Wetlands.

PubMed

Rojo, Carmen; Mesquita-Joanes, Francesc; Monrós, Juan S; Armengol, Javier; Sasa, Mahmood; Bonilla, Fabián; Rueda, Ricardo; Benavent-Corai, José; Piculo, Rubén; Segura, M Matilde

2016-01-01

The alternating climate between wet and dry periods has important effects on the hydrology and therefore on niche-based processes of water bodies in tropical areas. Additionally, assemblages of microorganism can show spatial patterns, in the form of a distance decay relationship due to their size or life form. We aimed to test spatial and environmental effects, modulated by a seasonal flooding climatic pattern, on the distribution of microalgae in 30 wetlands of a tropical dry forest region: the Pacific coast of Costa Rica and Nicaragua. Three surveys were conducted corresponding to the beginning, the highest peak, and the end of the hydrological year during the wet season, and species abundance and composition of planktonic and benthic microalgae was determined. Variation partitioning analysis (as explained by spatial distance or environmental factors) was applied to each seasonal dataset by means of partial redundancy analysis. Our results show that microalgal assemblages were structured by spatial and environmental factors depending on the hydrological period of the year. At the onset of hydroperiod and during flooding, neutral effects dominated community dynamics, but niche-based local effects resulted in more structured algal communities at the final periods of desiccating water bodies. Results suggest that climate-mediated effects on hydrology can influence the relative role of spatial and environmental factors on metacommunities of microalgae. Such variability needs to be accounted in order to describe accurately community dynamics in tropical coastal wetlands.

Hydrology Affects Environmental and Spatial Structuring of Microalgal Metacommunities in Tropical Pacific Coast Wetlands

PubMed Central

Rojo, Carmen; Mesquita-Joanes, Francesc; Monrós, Juan S.; Armengol, Javier; Sasa, Mahmood; Bonilla, Fabián; Rueda, Ricardo; Benavent-Corai, José; Piculo, Rubén; Segura, M. Matilde

2016-01-01

The alternating climate between wet and dry periods has important effects on the hydrology and therefore on niche-based processes of water bodies in tropical areas. Additionally, assemblages of microorganism can show spatial patterns, in the form of a distance decay relationship due to their size or life form. We aimed to test spatial and environmental effects, modulated by a seasonal flooding climatic pattern, on the distribution of microalgae in 30 wetlands of a tropical dry forest region: the Pacific coast of Costa Rica and Nicaragua. Three surveys were conducted corresponding to the beginning, the highest peak, and the end of the hydrological year during the wet season, and species abundance and composition of planktonic and benthic microalgae was determined. Variation partitioning analysis (as explained by spatial distance or environmental factors) was applied to each seasonal dataset by means of partial redundancy analysis. Our results show that microalgal assemblages were structured by spatial and environmental factors depending on the hydrological period of the year. At the onset of hydroperiod and during flooding, neutral effects dominated community dynamics, but niche-based local effects resulted in more structured algal communities at the final periods of desiccating water bodies. Results suggest that climate-mediated effects on hydrology can influence the relative role of spatial and environmental factors on metacommunities of microalgae. Such variability needs to be accounted in order to describe accurately community dynamics in tropical coastal wetlands. PMID:26900916

Comparative genomics of the bacterial genus Streptococcus illuminates evolutionary implications of species groups.

PubMed

Gao, Xiao-Yang; Zhi, Xiao-Yang; Li, Hong-Wei; Klenk, Hans-Peter; Li, Wen-Jun

2014-01-01

Members of the genus Streptococcus within the phylum Firmicutes are among the most diverse and significant zoonotic pathogens. This genus has gone through considerable taxonomic revision due to increasing improvements of chemotaxonomic approaches, DNA hybridization and 16S rRNA gene sequencing. It is proposed to place the majority of streptococci into "species groups". However, the evolutionary implications of species groups are not clear presently. We use comparative genomic approaches to yield a better understanding of the evolution of Streptococcus through genome dynamics, population structure, phylogenies and virulence factor distribution of species groups. Genome dynamics analyses indicate that the pan-genome size increases with the addition of newly sequenced strains, while the core genome size decreases with sequential addition at the genus level and species group level. Population structure analysis reveals two distinct lineages, one including Pyogenic, Bovis, Mutans and Salivarius groups, and the other including Mitis, Anginosus and Unknown groups. Phylogenetic dendrograms show that species within the same species group cluster together, and infer two main clades in accordance with population structure analysis. Distribution of streptococcal virulence factors has no obvious patterns among the species groups; however, the evolution of some common virulence factors is congruous with the evolution of species groups, according to phylogenetic inference. We suggest that the proposed streptococcal species groups are reasonable from the viewpoints of comparative genomics; evolution of the genus is congruent with the individual evolutionary trajectories of different species groups.

Comparative Genomics of the Bacterial Genus Streptococcus Illuminates Evolutionary Implications of Species Groups

PubMed Central

Gao, Xiao-Yang; Zhi, Xiao-Yang; Li, Hong-Wei; Klenk, Hans-Peter; Li, Wen-Jun

2014-01-01

Members of the genus Streptococcus within the phylum Firmicutes are among the most diverse and significant zoonotic pathogens. This genus has gone through considerable taxonomic revision due to increasing improvements of chemotaxonomic approaches, DNA hybridization and 16S rRNA gene sequencing. It is proposed to place the majority of streptococci into “species groups”. However, the evolutionary implications of species groups are not clear presently. We use comparative genomic approaches to yield a better understanding of the evolution of Streptococcus through genome dynamics, population structure, phylogenies and virulence factor distribution of species groups. Genome dynamics analyses indicate that the pan-genome size increases with the addition of newly sequenced strains, while the core genome size decreases with sequential addition at the genus level and species group level. Population structure analysis reveals two distinct lineages, one including Pyogenic, Bovis, Mutans and Salivarius groups, and the other including Mitis, Anginosus and Unknown groups. Phylogenetic dendrograms show that species within the same species group cluster together, and infer two main clades in accordance with population structure analysis. Distribution of streptococcal virulence factors has no obvious patterns among the species groups; however, the evolution of some common virulence factors is congruous with the evolution of species groups, according to phylogenetic inference. We suggest that the proposed streptococcal species groups are reasonable from the viewpoints of comparative genomics; evolution of the genus is congruent with the individual evolutionary trajectories of different species groups. PMID:24977706

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.

Engineering model of the electric drives of separation device for simulation of automatic control systems of reactive power compensation by means of serially connected capacitors

NASA Astrophysics Data System (ADS)

Juromskiy, V. M.

2016-09-01

It is developed a mathematical model for an electric drive of high-speed separation device in terms of the modeling dynamic systems Simulink, MATLAB. The model is focused on the study of the automatic control systems of the power factor (Cosφ) of an actuator by compensating the reactive component of the total power by switching a capacitor bank in series with the actuator. The model is based on the methodology of the structural modeling of dynamic processes.

Bottomland Hardwood Forests along the Upper Mississippi River

USGS Publications Warehouse

Yin, Y.; Nelson, J.C.; Lubinski, S.J.

1997-01-01

Bottomland hardwood forests along the United States' Upper Mississippi River have been drastically reduced in acreage and repeatedly logged during the nineteenth and twentieth centuries. Conversion to agricultural land, timber harvesting, and river modifications for flood prevention and for navigation were the primary factors that caused the changes. Navigation structures and flood-prevention levees have altered the fluvial geomorphic dynamics of the river and floodplain system. Restoration and maintenance of the diversity, productivity, and natural regeneration dynamics of the bottomland hardwood forests under the modified river environment represent a major management challenge.

Simulations of submonolayer Xe on Pt(111): The case for a chaotic low temperature phase

NASA Astrophysics Data System (ADS)

Novaco, Anthony D.; Bavaresco, Jessica

2018-04-01

Molecular dynamics simulations are reported for the structural and thermodynamic properties of submonolayer xenon adsorbed on the (111) surface of platinum for temperatures up to the (apparently incipient) triple point and beyond. While the motion of the atoms in the surface plane is treated with a standard two-dimensional molecular dynamics simulation, the model takes into consideration the thermal excitation of quantum states associated with surface-normal dynamics in an attempt to describe the apparent smoothing of the corrugation with increasing temperature. We examine the importance of this thermal smoothing to the relative stability of several observed and proposed low-temperature structures. Structure factor calculations are compared to experimental results in an attempt to determine the low temperature structure of this system. These calculations provide strong evidence that, at very low temperatures, the domain wall structure of a xenon monolayer adsorbed on a Pt(111) substrate possesses a chaotic-like nature, exhibiting long-lived meta-stable states with pinned domain walls, these walls having narrow widths and irregular shapes. This result is contrary to the standard wisdom regarding this system, namely, that the very low temperature phase of this system is a striped incommensurate phase. We present the case for further experimental investigation of this and similar systems as possible examples of chaotic low temperature phases in two dimensions.

Structure-Activity Relationship in TLR4 Mutations: Atomistic Molecular Dynamics Simulations and Residue Interaction Network Analysis

NASA Astrophysics Data System (ADS)

Anwar, Muhammad Ayaz; Choi, Sangdun

2017-03-01

Toll-like receptor 4 (TLR4), a vital innate immune receptor present on cell surfaces, initiates a signaling cascade during danger and bacterial intrusion. TLR4 needs to form a stable hexamer complex, which is necessary to dimerize the cytoplasmic domain. However, D299G and T399I polymorphism may abrogate the stability of the complex, leading to compromised TLR4 signaling. Crystallography provides valuable insights into the structural aspects of the TLR4 ectodomain; however, the dynamic behavior of polymorphic TLR4 is still unclear. Here, we employed molecular dynamics simulations (MDS), as well as principal component and residue network analyses, to decipher the structural aspects and signaling propagation associated with mutations in TLR4. The mutated complexes were less cohesive, displayed local and global variation in the secondary structure, and anomalous decay in rotational correlation function. Principal component analysis indicated that the mutated complexes also exhibited distinct low-frequency motions, which may be correlated to the differential behaviors of these TLR4 variants. Moreover, residue interaction networks (RIN) revealed that the mutated TLR4/myeloid differentiation factor (MD) 2 complex may perpetuate abnormal signaling pathways. Cumulatively, the MDS and RIN analyses elucidated the mutant-specific conformational alterations, which may help in deciphering the mechanism of loss-of-function mutations.

Robust controller design for flexible structures using normalized coprime factor plant descriptions

NASA Technical Reports Server (NTRS)

Armstrong, Ernest S.

1993-01-01

Stabilization is a fundamental requirement in the design of feedback compensators for flexible structures. The search for the largest neighborhood around a given design plant for which a single controller produces closed-loop stability can be formulated as an H(sub infinity) control problem. The use of normalized coprime factor plant descriptions, in which the plant perturbations are defined as additive modifications to the coprime factors, leads to a closed-form expression for the maximum neighborhood boundary allowing optimal and suboptimal H(sub infinity) compensators to be computed directly without the usual gamma iteration. A summary of the theory on robust stabilization using normalized coprime factor plant descriptions is presented, and the application of the theory to the computation of robustly stable compensators for the phase version of the Control-Structures Interaction (CSI) Evolutionary Model is described. Results from the application indicate that the suboptimal version of the theory has the potential of providing the bases for the computation of low-authority compensators that are robustly stable to expected variations in design model parameters and additive unmodeled dynamics.

Different evolution dynamics of vector solitons depending on their polarization states

NASA Astrophysics Data System (ADS)

Chen, Wei-Cheng; Chen, Guo-Jie

2014-03-01

There are three types of temporal evolution dynamics of vector solitons observed in a ring fiber laser with a semiconductor saturable absorption mirror (SESAM) as a mode-locker. It is found that the polarization property of vector solitons is an important factor for achieving different evolution dynamics. The vector soliton with a uniform polarization state across the whole pulse profile and zero polarization extinction ratio operates at a fundamental repetition rate with a single pulse profile. The elliptically polarized vector soliton with a larger polarization extinction ratio exhibits a harmonic pulse train. The soliton bunching with multi-peak structures exists between the above two states and shows elliptical polarization with a small polarization extinction ratio.

Computer simulation of the coffee leaf miner using sexual Penna aging model

NASA Astrophysics Data System (ADS)

de Oliveira, A. C. S.; Martins, S. G. F.; Zacarias, M. S.

2008-01-01

Forecast models based on climatic conditions are of great interest in Integrated Pest Management (IPM) programs. The success of these models depends, among other factors, on the knowledge of the temperature effect on the pests’ population dynamics. In this direction, a computer simulation was made for the population dynamics of the coffee leaf miner, L. coffeella, at different temperatures, considering experimental data relative to the pest. The age structure was inserted into the dynamics through sexual Penna Model. The results obtained, such as life expectancy, growth rate and annual generations’ number, in agreement to those in laboratory and field conditions, show that the simulation can be used as a forecast model for controlling L. coffeella.

Does a Growing Static Length Scale Control the Glass Transition?

NASA Astrophysics Data System (ADS)

Wyart, Matthieu; Cates, Michael E.

2017-11-01

Several theories of the glass transition propose that the structural relaxation time τα is controlled by a growing static length scale ξ that is determined by the free energy landscape but not by the local dynamic rules governing its exploration. We argue, based on recent simulations using particle-radius-swap dynamics, that only a modest factor in the increase in τα on approach to the glass transition may stem from the growth of a static length, with a vastly larger contribution attributable, instead, to a slowdown of local dynamics. This reinforces arguments that we base on the observed strong coupling of particle diffusion and density fluctuations in real glasses.

Measures for improving the zeppelin airships for long distance transportation

NASA Technical Reports Server (NTRS)

Duerr, L. F.

1980-01-01

Factors to be considered in the construction of dirigibles include the design and weight of support structures, static and aerodynamic loads on the main ring, the annealing of support materials, and the dynamic gas pressure. Adaptations made for using helium as the lifting gas, and a method for extracting ballast are described.

Intimate Homicide between Asians and Non-Asians: The Impact of Community Context

ERIC Educational Resources Information Center

Wu, Bohsiu

2009-01-01

This study tests two competing hypotheses regarding the social structural dynamics of intimate homicide: backlash versus collective efficacy. This study also examines the role of race in how social factors specified in each hypothesis affect intimate homicide. Data are from the California Vital Statistics and Homicide Data, 1990-1999. Results from…

Toward a Common Structure in Demographic Educational Modeling and Simulation: A Complex Systems Approach

ERIC Educational Resources Information Center

Guevara, Porfirio

2014-01-01

This article identifies elements and connections that seem to be relevant to explain persistent aggregate behavioral patterns in educational systems when using complex dynamical systems modeling and simulation approaches. Several studies have shown what factors are at play in educational fields, but confusion still remains about the underlying…

Vegetation structure and species composition variation of roadside slopes in the Sichuan Basin of China

USDA-ARS?s Scientific Manuscript database

Sichuan Basin in southwestern China is a region of great conservation concern due to poor vegetation recovery on steep roadside slopes, yet little is known about the influence of edaphic factors on plant community dynamics of disturbed slopes. A greater understanding of vegetation patterns across va...

Using Student Ratings to Measure Quality of Teaching in Six European Countries

ERIC Educational Resources Information Center

Kyriakides, Leonidas; Creemers, Bert P. M.; Panayiotou, Anastasia; Vanlaar, Gudrun; Pfeifer, Michael; Cankar, Gašper; McMahon, Léan

2014-01-01

This paper argues for the value of using student ratings to measure quality of teaching. An international study to test the validity of the dynamic model of educational effectiveness was conducted. At classroom level, the model consists of eight factors relating to teacher behaviour: orientation, structuring, questioning, teaching modelling,…

Spin dynamics and frequency dependence of magnetic damping study in soft ferromagnetic FeTaC film with a stripe domain structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samantaray, B., E-mail: iitg.biswanath@gmail.com; Ranganathan, R.; Mandal, P.

Perpendicular magnetic anisotropy (PMA) and low magnetic damping are the key factors for the free layer magnetization switching by spin transfer torque technique in magnetic tunnel junction devices. The magnetization precessional dynamics in soft ferromagnetic FeTaC thin film with a stripe domain structure was explored in broad band frequency range by employing micro-strip ferromagnetic resonance technique. The polar angle variation of resonance field and linewidth at different frequencies have been analyzed numerically using Landau-Lifshitz-Gilbert equation by taking into account the total free energy density of the film. The numerically estimated parameters Landé g-factor, PMA constant, and effective magnetization are foundmore » to be 2.1, 2 × 10{sup 5} erg/cm{sup 3} and 7145 Oe, respectively. The frequency dependence of Gilbert damping parameter (α) is evaluated by considering both intrinsic and extrinsic effects into the total linewidth analysis. The value of α is found to be 0.006 at 10 GHz and it increases monotonically with decreasing precessional frequency.« less

Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kweon, Kyoung E.; Varley, Joel B.; Shea, Patrick

Li 2B 12H 12, Na 2B 12H 12, and their closo-borate relatives exhibit unusually high ionic conductivity, making them attractive as a new class of candidate electrolytes in solid-state Li- and Na-ion batteries. However, further optimization of these materials requires a deeper understanding of the fundamental mechanisms underlying ultrafast ion conduction. To this end, we use ab initio molecular dynamics simulations and density-functional calculations to explore the motivations for cation diffusion. We find that superionic behavior in Li 2B 12H 12 and Na 2B 12H 12 results from a combination of key structural, chemical, and dynamical factors that introduce intrinsicmore » frustration and disorder. A statistical metric is used to show that the structures exhibit a high density of accessible interstitial sites and site types, which correlates with the flatness of the energy landscape and the observed cation mobility. Furthermore, cations are found to dock to specific anion sites, leading to a competition between the geometric symmetry of the anion and the symmetry of the lattice itself, which can facilitate cation hopping. Finally, facile anion reorientations and other low-frequency thermal vibrations lead to fluctuations in the local potential that enhance cation mobility by creating a local driving force for hopping. In conclusion, we discuss the relevance of each factor for developing new ionic conductivity descriptors that can be used for discovery and optimization of closo-borate solid electrolytes, as well as superionic conductors more generally.« less

Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes

DOE PAGES

Kweon, Kyoung E.; Varley, Joel B.; Shea, Patrick; ...

2017-10-11

Li 2B 12H 12, Na 2B 12H 12, and their closo-borate relatives exhibit unusually high ionic conductivity, making them attractive as a new class of candidate electrolytes in solid-state Li- and Na-ion batteries. However, further optimization of these materials requires a deeper understanding of the fundamental mechanisms underlying ultrafast ion conduction. To this end, we use ab initio molecular dynamics simulations and density-functional calculations to explore the motivations for cation diffusion. We find that superionic behavior in Li 2B 12H 12 and Na 2B 12H 12 results from a combination of key structural, chemical, and dynamical factors that introduce intrinsicmore » frustration and disorder. A statistical metric is used to show that the structures exhibit a high density of accessible interstitial sites and site types, which correlates with the flatness of the energy landscape and the observed cation mobility. Furthermore, cations are found to dock to specific anion sites, leading to a competition between the geometric symmetry of the anion and the symmetry of the lattice itself, which can facilitate cation hopping. Finally, facile anion reorientations and other low-frequency thermal vibrations lead to fluctuations in the local potential that enhance cation mobility by creating a local driving force for hopping. In conclusion, we discuss the relevance of each factor for developing new ionic conductivity descriptors that can be used for discovery and optimization of closo-borate solid electrolytes, as well as superionic conductors more generally.« less

Understanding structural barriers to accessing HIV testing and prevention services among black men who have sex with men (BMSM) in the United States.

PubMed

Levy, Matthew E; Wilton, Leo; Phillips, Gregory; Glick, Sara Nelson; Kuo, Irene; Brewer, Russell A; Elliott, Ayana; Watson, Christopher; Magnus, Manya

2014-05-01

Structural-level factors have contributed to the substantial disproportionate rates of HIV among Black men who have sex with men (BMSM) in the United States. Despite insufficient HIV testing patterns, however, there is a void in research investigating the relationship between structural factors and access to HIV testing and prevention services among BMSM. Building on previous scholarly work and incorporating a dynamic social systems conceptual framework, we conducted a comprehensive review of the literature on structural barriers to HIV testing and prevention services among BMSM across four domains: healthcare, stigma and discrimination, incarceration, and poverty. We found that BMSM experience inadequate access to culturally competent services, stigma and discrimination that impede access to services, a deficiency of services in correctional institutions, and limited services in areas where BMSM live. Structural interventions that eliminate barriers to HIV testing and prevention services and provide BMSM with core skills to navigate complex systems are needed.

Understanding Structural Barriers to Accessing HIV Testing and Prevention Services Among Black Men Who Have Sex with Men (BMSM) in the United States

PubMed Central

Wilton, Leo; Phillips, Gregory; Glick, Sara Nelson; Kuo, Irene; Brewer, Russell A.; Elliott, Ayana; Watson, Christopher; Magnus, Manya

2015-01-01

Structural-level factors have contributed to the substantial disproportionate rates of HIV among Black men who have sex with men (BMSM) in the United States. Despite insufficient HIV testing patterns, however, there is a void in research investigating the relationship between structural factors and access to HIV testing and prevention services among BMSM. Building on previous scholarly work and incorporating a dynamic social systems conceptual framework, we conducted a comprehensive review of the literature on structural barriers to HIV testing and prevention services among BMSM across four domains: healthcare, stigma and discrimination, incarceration, and poverty. We found that BMSM experience inadequate access to culturally competent services, stigma and discrimination that impede access to services, a deficiency of services in correctional institutions, and limited services in areas where BMSM live. Structural interventions that eliminate barriers to HIV testing and prevention services and provide BMSM with core skills to navigate complex systems are needed. PMID:24531769

Family Structure and Long-Term Care Insurance Purchase

PubMed Central

Van Houtven, Courtney Harold; Coe, Norma B.; Konetzka, R. Tamara

2015-01-01

While it has long been assumed that family structure and potential sources of informal care play a large role in the purchase decisions for long-term care insurance (LTCI), current empirical evidence is inconclusive. Our study examines the relationship between family structure and LTCI purchase and addresses several major limitations of the prior literature by using a long panel of data and considering modern family relationships, such as presence of stepchildren. We find that family structure characteristics from one’s own generation, particularly about one’s spouse, are associated with purchase, but that few family structure attributes from the younger generation have an influence. Family factors that may indicate future caregiver supply are negatively associated with purchase: having a coresidential child, signaling close proximity, and having a currently working spouse, signaling a healthy and able spouse, that LTC planning has not occurred yet, or that there is less need for asset protection afforded by LTCI. Dynamic factors, such as increasing wealth or turning 65, are associated with higher likelihood of LTCI purchase. PMID:25760583

Frequency domain analysis of the random loading of cracked panels

NASA Technical Reports Server (NTRS)

Doyle, James F.

1994-01-01

The primary effort concerned the development of analytical methods for the accurate prediction of the effect of random loading on a panel with a crack. Of particular concern was the influence of frequency on the stress intensity factor behavior. Many modern structures, such as those found in advanced aircraft, are lightweight and susceptible to critical vibrations, and consequently dynamic response plays a very important role in their analysis. The presence of flaws and cracks can have catastrophic consequences. The stress intensity factor, K, emerges as a very significant parameter that characterizes the crack behavior. In analyzing the dynamic response of panels that contain cracks, the finite element method is used, but because this type of problem is inherently computationally intensive, a number of ways of calculating K more efficiently are explored.

Biology of Bone Tissue: Structure, Function, and Factors That Influence Bone Cells

PubMed Central

Florencio-Silva, Rinaldo; Sasso-Cerri, Estela; Simões, Manuel Jesus; Cerri, Paulo Sérgio

2015-01-01

Bone tissue is continuously remodeled through the concerted actions of bone cells, which include bone resorption by osteoclasts and bone formation by osteoblasts, whereas osteocytes act as mechanosensors and orchestrators of the bone remodeling process. This process is under the control of local (e.g., growth factors and cytokines) and systemic (e.g., calcitonin and estrogens) factors that all together contribute for bone homeostasis. An imbalance between bone resorption and formation can result in bone diseases including osteoporosis. Recently, it has been recognized that, during bone remodeling, there are an intricate communication among bone cells. For instance, the coupling from bone resorption to bone formation is achieved by interaction between osteoclasts and osteoblasts. Moreover, osteocytes produce factors that influence osteoblast and osteoclast activities, whereas osteocyte apoptosis is followed by osteoclastic bone resorption. The increasing knowledge about the structure and functions of bone cells contributed to a better understanding of bone biology. It has been suggested that there is a complex communication between bone cells and other organs, indicating the dynamic nature of bone tissue. In this review, we discuss the current data about the structure and functions of bone cells and the factors that influence bone remodeling. PMID:26247020

In vivo epidermal migration requires focal adhesion targeting of ACF7

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yue, Jiping; Zhang, Yao; Liang, Wenguang G.

Turnover of focal adhesions allows cell retraction, which is essential for cell migration. The mammalian spectraplakin protein, ACF7 (Actin-Crosslinking Factor 7), promotes focal adhesion dynamics by targeting of microtubule plus ends towards focal adhesions. However, it remains unclear how the activity of ACF7 is regulated spatiotemporally to achieve focal adhesion-specific guidance of microtubule. To explore the potential mechanisms, we resolve the crystal structure of ACF7's NT (amino-terminal) domain, which mediates F-actin interactions. Structural analysis leads to identification of a key tyrosine residue at the calponin homology (CH) domain of ACF7, whose phosphorylation by Src/FAK (focal adhesion kinase) complex is essentialmore » for F-actin binding of ACF7. Using skin epidermis as a model system, we further demonstrate that the phosphorylation of ACF7 plays an indispensable role in focal adhesion dynamics and epidermal migration in vitro and in vivo. Altogether, our findings provide critical insights into the molecular mechanisms underlying coordinated cytoskeletal dynamics during cell movement.« less

The Dynamic Interplay Between DNA Topoisomerases and DNA Topology.

PubMed

Seol, Yeonee; Neuman, Keir C

2016-09-01

Topological properties of DNA influence its structure and biochemical interactions. Within the cell DNA topology is constantly in flux. Transcription and other essential processes including DNA replication and repair, alter the topology of the genome, while introducing additional complications associated with DNA knotting and catenation. These topological perturbations are counteracted by the action of topoisomerases, a specialized class of highly conserved and essential enzymes that actively regulate the topological state of the genome. This dynamic interplay among DNA topology, DNA processing enzymes, and DNA topoisomerases, is a pervasive factor that influences DNA metabolism in vivo . Building on the extensive structural and biochemical characterization over the past four decades that established the fundamental mechanistic basis of topoisomerase activity, the unique roles played by DNA topology in modulating and influencing the activity of topoisomerases have begun to be explored. In this review we survey established and emerging DNA topology dependent protein-DNA interactions with a focus on in vitro measurements of the dynamic interplay between DNA topology and topoisomerase activity.

The dynamic interplay between DNA topoisomerases and DNA topology.

PubMed

Seol, Yeonee; Neuman, Keir C

2016-11-01

Topological properties of DNA influence its structure and biochemical interactions. Within the cell, DNA topology is constantly in flux. Transcription and other essential processes, including DNA replication and repair, not only alter the topology of the genome but also introduce additional complications associated with DNA knotting and catenation. These topological perturbations are counteracted by the action of topoisomerases, a specialized class of highly conserved and essential enzymes that actively regulate the topological state of the genome. This dynamic interplay among DNA topology, DNA processing enzymes, and DNA topoisomerases is a pervasive factor that influences DNA metabolism in vivo. Building on the extensive structural and biochemical characterization over the past four decades that has established the fundamental mechanistic basis of topoisomerase activity, scientists have begun to explore the unique roles played by DNA topology in modulating and influencing the activity of topoisomerases. In this review we survey established and emerging DNA topology-dependent protein-DNA interactions with a focus on in vitro measurements of the dynamic interplay between DNA topology and topoisomerase activity.

Numerical modeling of local scour around hydraulic structure in sandy beds by dynamic mesh method

NASA Astrophysics Data System (ADS)

Fan, Fei; Liang, Bingchen; Bai, Yuchuan; Zhu, Zhixia; Zhu, Yanjun

2017-10-01

Local scour, a non-negligible factor in hydraulic engineering, endangers the safety of hydraulic structures. In this work, a numerical model for simulating local scour was constructed, based on the open source code computational fluid dynamics model OpenFOAM. We consider both the bedload and suspended load sediment transport in the scour model and adopt the dynamic mesh method to simulate the evolution of the bed elevation. We use the finite area method to project data between the three-dimensional flow model and the two-dimensional (2D) scour model. We also improved the 2D sand slide method and added it to the scour model to correct the bed bathymetry when the bed slope angle exceeds the angle of repose. Moreover, to validate our scour model, we conducted and compared the results of three experiments with those of the developed model. The validation results show that our developed model can reliably simulate local scour.

In vivo epidermal migration requires focal adhesion targeting of ACF7

DOE PAGES

Yue, Jiping; Zhang, Yao; Liang, Wenguang G.; ...

2016-05-24

Turnover of focal adhesions allows cell retraction, which is essential for cell migration. The mammalian spectraplakin protein, ACF7 (Actin-Crosslinking Factor 7), promotes focal adhesion dynamics by targeting of microtubule plus ends towards focal adhesions. However, it remains unclear how the activity of ACF7 is regulated spatiotemporally to achieve focal adhesion-specific guidance of microtubule. To explore the potential mechanisms, we resolve the crystal structure of ACF7's NT (amino-terminal) domain, which mediates F-actin interactions. Structural analysis leads to identification of a key tyrosine residue at the calponin homology (CH) domain of ACF7, whose phosphorylation by Src/FAK (focal adhesion kinase) complex is essentialmore » for F-actin binding of ACF7. Using skin epidermis as a model system, we further demonstrate that the phosphorylation of ACF7 plays an indispensable role in focal adhesion dynamics and epidermal migration in vitro and in vivo. Altogether, our findings provide critical insights into the molecular mechanisms underlying coordinated cytoskeletal dynamics during cell movement.« less

Insights from molecular modeling and dynamics simulation of pathogen resistance (R) protein from brinjal.

PubMed

Shrivastava, Dipty; Nain, Vikrant; Sahi, Shakti; Verma, Anju; Sharma, Priyanka; Sharma, Prakash Chand; Kumar, Polumetla Ananda

2011-01-22

Resistance (R) protein recognizes molecular signature of pathogen infection and activates downstream hypersensitive response signalling in plants. R protein works as a molecular switch for pathogen defence signalling and represent one of the largest plant gene family. Hence, understanding molecular structure and function of R proteins has been of paramount importance for plant biologists. The present study is aimed at predicting structure of R proteins signalling domains (CC-NBS) by creating a homology model, refining and optimising the model by molecular dynamics simulation and comparing ADP and ATP binding. Based on sequence similarity with proteins of known structures, CC-NBS domains were initially modelled using CED- 4 (cell death abnormality protein) and APAF-1 (apoptotic protease activating factor) as multiple templates. The final CC-NBS structural model was built and optimized by molecular dynamic simulation for 5 nanoseconds (ns). Docking of ADP and ATP at active site shows that both ligand bind specifically with same residues and with minor difference (1 Kcal/mol) in binding energy. Sharing of binding site by ADP and ATP and low difference in their binding site makes CC-NBS suitable for working as molecular switch. Furthermore, structural superimposition elucidate that CC-NBS and CARD (caspase recruitment domains) domain of CED-4 have low RMSD value of 0.9 A° Availability of 3D structural model for both CC and NBS domains will . help in getting deeper insight in these pathogen defence genes.

Decoherence and fluctuation dynamics of the quantum dot nuclear spin bath probed by nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Chekhovich, Evgeny A.

2017-06-01

Dynamics of nuclear spin decoherence and nuclear spin flip-flops in self-assembled InGaAs/GaAs quantum dots are studied experimentally using optically detected nuclear magnetic resonance (NMR). Nuclear spin-echo decay times are found to be in the range 1-4 ms. This is a factor of ~3 longer than in strain-free GaAs/AlGaAs structures and is shown to result from strain-induced quadrupolar effects that suppress nuclear spin flip-flops. The correlation times of the flip-flops are examined using a novel frequency-comb NMR technique and are found to exceed 1 s, a factor of ~1000 longer than in strain-free structures. These findings complement recent studies of electron spin coherence and reveal the paradoxical dual role of the quadrupolar effects in self-assembled quantum dots: large increase of the nuclear spin bath coherence and at the same time significant reduction of the electron spin-qubit coherence. Approaches to increasing electron spin coherence are discussed. In particular the nanohole filled GaAs/AlGaAs quantum dots are an attractive option: while their optical quality matches the self-assembled dots the quadrupolar effects measured in NMR spectra are a factor of 1000 smaller.

DNA topology and transcription

PubMed Central

Kouzine, Fedor; Levens, David; Baranello, Laura

2014-01-01

Chromatin is a complex assembly that compacts DNA inside the nucleus while providing the necessary level of accessibility to regulatory factors conscripted by cellular signaling systems. In this superstructure, DNA is the subject of mechanical forces applied by variety of molecular motors. Rather than being a rigid stick, DNA possesses dynamic structural variability that could be harnessed during critical steps of genome functioning. The strong relationship between DNA structure and key genomic processes necessitates the study of physical constrains acting on the double helix. Here we provide insight into the source, dynamics, and biology of DNA topological domains in the eukaryotic cells and summarize their possible involvement in gene transcription. We emphasize recent studies that might inspire and impact future experiments on the involvement of DNA topology in cellular functions. PMID:24755522

Host Resistance, Population Structure and the Long-Term Persistence of Bubonic Plague: Contributions of a Modelling Approach in the Malagasy Focus

PubMed Central

Gascuel, Fanny; Choisy, Marc; Duplantier, Jean-Marc; Débarre, Florence; Brouat, Carine

2013-01-01

Although bubonic plague is an endemic zoonosis in many countries around the world, the factors responsible for the persistence of this highly virulent disease remain poorly known. Classically, the endemic persistence of plague is suspected to be due to the coexistence of plague resistant and plague susceptible rodents in natural foci, and/or to a metapopulation structure of reservoirs. Here, we test separately the effect of each of these factors on the long-term persistence of plague. We analyse the dynamics and equilibria of a model of plague propagation, consistent with plague ecology in Madagascar, a major focus where this disease is endemic since the 1920s in central highlands. By combining deterministic and stochastic analyses of this model, and including sensitivity analyses, we show that (i) endemicity is favoured by intermediate host population sizes, (ii) in large host populations, the presence of resistant rats is sufficient to explain long-term persistence of plague, and (iii) the metapopulation structure of susceptible host populations alone can also account for plague endemicity, thanks to both subdivision and the subsequent reduction in the size of subpopulations, and extinction-recolonization dynamics of the disease. In the light of these results, we suggest scenarios to explain the localized presence of plague in Madagascar. PMID:23675291

Host resistance, population structure and the long-term persistence of bubonic plague: contributions of a modelling approach in the Malagasy focus.

PubMed

Gascuel, Fanny; Choisy, Marc; Duplantier, Jean-Marc; Débarre, Florence; Brouat, Carine

2013-01-01

Although bubonic plague is an endemic zoonosis in many countries around the world, the factors responsible for the persistence of this highly virulent disease remain poorly known. Classically, the endemic persistence of plague is suspected to be due to the coexistence of plague resistant and plague susceptible rodents in natural foci, and/or to a metapopulation structure of reservoirs. Here, we test separately the effect of each of these factors on the long-term persistence of plague. We analyse the dynamics and equilibria of a model of plague propagation, consistent with plague ecology in Madagascar, a major focus where this disease is endemic since the 1920s in central highlands. By combining deterministic and stochastic analyses of this model, and including sensitivity analyses, we show that (i) endemicity is favoured by intermediate host population sizes, (ii) in large host populations, the presence of resistant rats is sufficient to explain long-term persistence of plague, and (iii) the metapopulation structure of susceptible host populations alone can also account for plague endemicity, thanks to both subdivision and the subsequent reduction in the size of subpopulations, and extinction-recolonization dynamics of the disease. In the light of these results, we suggest scenarios to explain the localized presence of plague in Madagascar.

Enhanced power factor via the control of structural phase transition in SnSe

PubMed Central

Yu, Hulei; Dai, Shuai; Chen, Yue

2016-01-01

Tin selenide has attracted much research interest due to its unprecedentedly high thermoelectric figure of merit (ZT). For real applications, it is desirable to increase the ZT value in the lower-temperature range, as the peak ZT value currently exists near the melting point. It is shown in this paper that the structural phase transition plays an important role in boosting the ZT value of SnSe in the lower-temperature range, as the Cmcm phase is found to have a much higher power factor than the Pnma phase. Furthermore, hydrostatic pressure is predicted to be extremely effective in tuning the phase transition temperature based on ab-initio molecular dynamic simulations; a remarkable decrease in the phase transition temperature is found when a hydrostatic pressure is applied. Dynamical stabilities are investigated based on phonon calculations, providing deeper insight into the pressure effects. Accurate band structures are obtained using the modified Becke-Johnson correction, allowing reliable prediction of the electrical transport properties. The effects of hydrostatic pressure on the thermal transport properties are also discussed. Hydrostatic pressure is shown to be efficient in manipulating the transport properties via the control of phase transition temperature in SnSe, paving a new path for enhancing its thermoelectric efficiency. PMID:27193260

Complex, Dynamic Combination of Physical, Chemical and Nutritional Variables Controls Spatio-Temporal Variation of Sandy Beach Community Structure

PubMed Central

Ortega Cisneros, Kelly; Smit, Albertus J.; Laudien, Jürgen; Schoeman, David S.

2011-01-01

Sandy beach ecological theory states that physical features of the beach control macrobenthic community structure on all but the most dissipative beaches. However, few studies have simultaneously evaluated the relative importance of physical, chemical and biological factors as potential explanatory variables for meso-scale spatio-temporal patterns of intertidal community structure in these systems. Here, we investigate macroinfaunal community structure of a micro-tidal sandy beach that is located on an oligotrophic subtropical coast and is influenced by seasonal estuarine input. We repeatedly sampled biological and environmental variables at a series of beach transects arranged at increasing distances from the estuary mouth. Sampling took place over a period of five months, corresponding with the transition between the dry and wet season. This allowed assessment of biological-physical relationships across chemical and nutritional gradients associated with a range of estuarine inputs. Physical, chemical, and biological response variables, as well as measures of community structure, showed significant spatio-temporal patterns. In general, bivariate relationships between biological and environmental variables were rare and weak. However, multivariate correlation approaches identified a variety of environmental variables (i.e., sampling session, the C∶N ratio of particulate organic matter, dissolved inorganic nutrient concentrations, various size fractions of photopigment concentrations, salinity and, to a lesser extent, beach width and sediment kurtosis) that either alone or combined provided significant explanatory power for spatio-temporal patterns of macroinfaunal community structure. Overall, these results showed that the macrobenthic community on Mtunzini Beach was not structured primarily by physical factors, but instead by a complex and dynamic blend of nutritional, chemical and physical drivers. This emphasises the need to recognise ocean-exposed sandy beaches as functional ecosystems in their own right. PMID:21858213

Complex, dynamic combination of physical, chemical and nutritional variables controls spatio-temporal variation of sandy beach community structure.

PubMed

Ortega Cisneros, Kelly; Smit, Albertus J; Laudien, Jürgen; Schoeman, David S

2011-01-01

Sandy beach ecological theory states that physical features of the beach control macrobenthic community structure on all but the most dissipative beaches. However, few studies have simultaneously evaluated the relative importance of physical, chemical and biological factors as potential explanatory variables for meso-scale spatio-temporal patterns of intertidal community structure in these systems. Here, we investigate macroinfaunal community structure of a micro-tidal sandy beach that is located on an oligotrophic subtropical coast and is influenced by seasonal estuarine input. We repeatedly sampled biological and environmental variables at a series of beach transects arranged at increasing distances from the estuary mouth. Sampling took place over a period of five months, corresponding with the transition between the dry and wet season. This allowed assessment of biological-physical relationships across chemical and nutritional gradients associated with a range of estuarine inputs. Physical, chemical, and biological response variables, as well as measures of community structure, showed significant spatio-temporal patterns. In general, bivariate relationships between biological and environmental variables were rare and weak. However, multivariate correlation approaches identified a variety of environmental variables (i.e., sampling session, the C∶N ratio of particulate organic matter, dissolved inorganic nutrient concentrations, various size fractions of photopigment concentrations, salinity and, to a lesser extent, beach width and sediment kurtosis) that either alone or combined provided significant explanatory power for spatio-temporal patterns of macroinfaunal community structure. Overall, these results showed that the macrobenthic community on Mtunzini Beach was not structured primarily by physical factors, but instead by a complex and dynamic blend of nutritional, chemical and physical drivers. This emphasises the need to recognise ocean-exposed sandy beaches as functional ecosystems in their own right.

Insights into the Structural Dynamics of Nucleocytoplasmic Transport of tRNA by Exportin-t

PubMed Central

Gupta, Asmita; Kailasam, Senthilkumar; Bansal, Manju

2016-01-01

Exportin-t (Xpot) transports mature 5′- and 3′-end processed tRNA from the nucleus to the cytoplasm by associating with a small G-protein Ran (RAs-related nuclear protein), in the nucleus. The release of tRNA in cytoplasm involves RanGTP hydrolysis. Despite the availability of crystal structures of nuclear and cytosolic forms of Xpot, the molecular details regarding the sequential events leading to tRNA release and subsequent conformational changes occurring in Xpot remain unknown. We have performed a combination of classical all-atom and accelerated molecular dynamics simulations on a set of complexes involving Xpot to study a range of features including conformational flexibility of free and cargo-bound Xpot and functionally critical contacts between Xpot and its cargo. The systems investigated include free Xpot and its different complexes, bound either to Ran (GTP/GDP) or tRNA or both. This approach provided a statistically reliable estimate of structural dynamics of Xpot after cargo release. The mechanistic basis for Xpot opening after cargo release has been explained in terms of dynamic structural hinges, about which neighboring region could be displaced to facilitate the nuclear to cytosolic state transition. Post-RanGTP hydrolysis, a cascade of events including local conformational change in RanGTP and loss of critical contacts at Xpot/tRNA interface suggest factors responsible for eventual release of tRNA. The level of flexibility in different Xpot complexes varied depending on the arrangement of individual HEAT repeats. Current study provides one of the most comprehensive and robust analysis carried out on this protein using molecular dynamics schemes. PMID:27028637

Effect of molecular shape on rotation under severe confinement

DOE PAGES

Dhiman, Indu; Bhowmik, Debsindhu; Shrestha, Utsab R.; ...

2018-01-31

Orientational structure and dynamics of molecules is known to be affected by confinement in space comparable in size to the molecule itself. ZSM-5 with porous channels of ≈0.55 nm is such a porous medium, which offers a strict spatial confinement on low molecular weight hydrocarbons. An important factor that determines these properties is the shape of the confined molecules. In this work, we employed molecular dynamics simulation to study the orientational structure and dynamics of four molecules that differ in shape but have similar kinetic diameters and moments of inertia, confined in ZSM-5. The effect of molecular shape on themore » orientational structure and dynamics of propane, acetonitrile, acetaldehyde and acetone in ZSM-5 is studied by means of probing the differences in the orientational distribution of molecules in the ZSM-5 channels, and extracting time scales of the decay of correlation functions related to rotational motion. Orientational correlation functions of all the four molecules exhibit two regimes of rotational motion. While the short time regime represents free rotation of the molecules before they collide with the pore walls, the long time orientational jumps driven by inter-channel migrations give rise to a very slow varying second regime. Of the molecules studied, orientational structure and dynamics of propane is found to be least affected by confinement under ZSM-5, whereas charge and shape asymmetry of other molecules makes their interchannel migration-driven rotation slow. The time scales involved in the rotational motion for the molecules studied are compared with similar studies reported in literature. Lastly, this study reveals the important role that molecular shape plays in the behavior of confined molecules.« less

Effect of molecular shape on rotation under severe confinement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhiman, Indu; Bhowmik, Debsindhu; Shrestha, Utsab R.

Orientational structure and dynamics of molecules is known to be affected by confinement in space comparable in size to the molecule itself. ZSM-5 with porous channels of ≈0.55 nm is such a porous medium, which offers a strict spatial confinement on low molecular weight hydrocarbons. An important factor that determines these properties is the shape of the confined molecules. In this work, we employed molecular dynamics simulation to study the orientational structure and dynamics of four molecules that differ in shape but have similar kinetic diameters and moments of inertia, confined in ZSM-5. The effect of molecular shape on themore » orientational structure and dynamics of propane, acetonitrile, acetaldehyde and acetone in ZSM-5 is studied by means of probing the differences in the orientational distribution of molecules in the ZSM-5 channels, and extracting time scales of the decay of correlation functions related to rotational motion. Orientational correlation functions of all the four molecules exhibit two regimes of rotational motion. While the short time regime represents free rotation of the molecules before they collide with the pore walls, the long time orientational jumps driven by inter-channel migrations give rise to a very slow varying second regime. Of the molecules studied, orientational structure and dynamics of propane is found to be least affected by confinement under ZSM-5, whereas charge and shape asymmetry of other molecules makes their interchannel migration-driven rotation slow. The time scales involved in the rotational motion for the molecules studied are compared with similar studies reported in literature. Lastly, this study reveals the important role that molecular shape plays in the behavior of confined molecules.« less

EGFR oligomerization organizes kinase-active dimers into competent signalling platforms

PubMed Central

Needham, Sarah R.; Roberts, Selene K.; Arkhipov, Anton; Mysore, Venkatesh P.; Tynan, Christopher J.; Zanetti-Domingues, Laura C.; Kim, Eric T.; Losasso, Valeria; Korovesis, Dimitrios; Hirsch, Michael; Rolfe, Daniel J.; Clarke, David T.; Winn, Martyn D.; Lajevardipour, Alireza; Clayton, Andrew H. A.; Pike, Linda J.; Perani, Michela; Parker, Peter J.; Shan, Yibing; Shaw, David E.; Martin-Fernandez, Marisa L.

2016-01-01

Epidermal growth factor receptor (EGFR) signalling is activated by ligand-induced receptor dimerization. Notably, ligand binding also induces EGFR oligomerization, but the structures and functions of the oligomers are poorly understood. Here, we use fluorophore localization imaging with photobleaching to probe the structure of EGFR oligomers. We find that at physiological epidermal growth factor (EGF) concentrations, EGFR assembles into oligomers, as indicated by pairwise distances of receptor-bound fluorophore-conjugated EGF ligands. The pairwise ligand distances correspond well with the predictions of our structural model of the oligomers constructed from molecular dynamics simulations. The model suggests that oligomerization is mediated extracellularly by unoccupied ligand-binding sites and that oligomerization organizes kinase-active dimers in ways optimal for auto-phosphorylation in trans between neighbouring dimers. We argue that ligand-induced oligomerization is essential to the regulation of EGFR signalling. PMID:27796308

Structures and Dynamics Division: Research and technology plans for FY 1983 and accomplishments for FY 1982

NASA Technical Reports Server (NTRS)

Bales, K. S.

1983-01-01

The objectives, expected results, approach, and milestones for research projects of the IPAD Project Office and the impact dynamics, structural mechanics, and structural dynamics branches of the Structures and Dynamics Division are presented. Research facilities are described. Topics covered include computer aided design; general aviation/transport crash dynamics; aircraft ground performance; composite structures; failure analysis, space vehicle dynamics; and large space structures.

Structure and dynamics of translation initiation factor aIF-1A from the archaeon Methanococcus jannaschii determined by NMR spectroscopy

PubMed Central

Li, Wei; Hoffman, David W.

2001-01-01

Translation initiation factor 1A (aIF-1A) from the archaeon Methanococcus jannaschii was expressed in Escherichia coli, purified, and characterized in terms of its structure and dynamics using multidimensional NMR methods. The protein was found to be a member of the OB-fold family of RNA-associated proteins, containing a barrel of five beta-strands, a feature that is shared with the homologous eukaryotic translation initiation factor 1A (eIF-1A), as well as the prokaryotic translation initiation factor IF1. External to the β barrel, aIF-1A contains an α-helix at its C-terminal and a flexible loop at its N-terminal, features that are qualitatively similar to those found in eIF-1A, but not present in prokaryotic IF1. The structural model of aIF-1A, when used in combination with primary sequence information for aIF-1A in divergent species, permitted the most-conserved residues on the protein surface to be identified, including the most likely candidates for direct interaction with the 16S ribosomal RNA and other components of the translational apparatus. Several of the conserved surface residues appear to be unique to the archaea. Nitrogen-15 relaxation and amide exchange rate data were used to characterize the internal motions within aIF-1A, providing evidence that the protein surfaces that are most likely to participate in intermolecular interactions are relatively flexible. A model is proposed, suggesting some specific interactions that may occur between aIF-1A and the small subunit of the archaeal ribosome. PMID:11714910

Network Stability Is a Balancing Act of Personality, Power, and Conflict Dynamics in Rhesus Macaque Societies

PubMed Central

McCowan, Brenda; Beisner, Brianne A.; Capitanio, John P.; Jackson, Megan E.; Cameron, Ashley N.; Seil, Shannon; Atwill, Edward R.; Fushing, Hsieh

2011-01-01

Stability in biological systems requires evolved mechanisms that promote robustness. Cohesive primate social groups represent one example of a stable biological system, which persist in spite of frequent conflict. Multiple sources of stability likely exist for any biological system and such robustness, or lack thereof, should be reflected and thus detectable in the group's network structure, and likely at multiple levels. Here we show how network structure and group stability are linked to the fundamental characteristics of the individual agents in groups and to the environmental and social contexts in which these individuals interact. Both internal factors (e.g., personality, sex) and external factors (e.g., rank dynamics, sex ratio) were considered from the level of the individual to that of the group to examine the effects of network structure on group stability in a nonhuman primate species. The results yielded three main findings. First, successful third-party intervention behavior is a mechanism of group stability in rhesus macaques in that successful interventions resulted in less wounding in social groups. Second, personality is the primary factor that determines which individuals perform the role of key intervener, via its effect on social power and dominance discrepancy. Finally, individuals with high social power are not only key interveners but also key players in grooming networks and receive reconciliations from a higher diversity of individuals. The results from this study provide sound evidence that individual and group characteristics such as personality and sex ratio influence network structures such as patterns of reconciliation, grooming and conflict intervention that are indicators of network robustness and consequent health and well-being in rhesus macaque societies. Utilizing this network approach has provided greater insight into how behavioral and social processes influence social stability in nonhuman primate groups. PMID:21857922

Network stability is a balancing act of personality, power, and conflict dynamics in rhesus macaque societies.

PubMed

McCowan, Brenda; Beisner, Brianne A; Capitanio, John P; Jackson, Megan E; Cameron, Ashley N; Seil, Shannon; Atwill, Edward R; Fushing, Hsieh

2011-01-01

Stability in biological systems requires evolved mechanisms that promote robustness. Cohesive primate social groups represent one example of a stable biological system, which persist in spite of frequent conflict. Multiple sources of stability likely exist for any biological system and such robustness, or lack thereof, should be reflected and thus detectable in the group's network structure, and likely at multiple levels. Here we show how network structure and group stability are linked to the fundamental characteristics of the individual agents in groups and to the environmental and social contexts in which these individuals interact. Both internal factors (e.g., personality, sex) and external factors (e.g., rank dynamics, sex ratio) were considered from the level of the individual to that of the group to examine the effects of network structure on group stability in a nonhuman primate species. The results yielded three main findings. First, successful third-party intervention behavior is a mechanism of group stability in rhesus macaques in that successful interventions resulted in less wounding in social groups. Second, personality is the primary factor that determines which individuals perform the role of key intervener, via its effect on social power and dominance discrepancy. Finally, individuals with high social power are not only key interveners but also key players in grooming networks and receive reconciliations from a higher diversity of individuals. The results from this study provide sound evidence that individual and group characteristics such as personality and sex ratio influence network structures such as patterns of reconciliation, grooming and conflict intervention that are indicators of network robustness and consequent health and well-being in rhesus macaque societies. Utilizing this network approach has provided greater insight into how behavioral and social processes influence social stability in nonhuman primate groups.

Experimental Validation of a Time-Accurate Finite Element Model for Coupled Multibody Dynamics and Liquid Sloshing

DTIC Science & Technology

2007-04-16

velocity of the fluid mesh, P is the relative pressure, xr is the position vector, τ is the deviatoric stress tensor, D is the rate of deformation...corresponds to a slip factor of zero. The slip factor determines how much of the fluid and structure forces are mutually exchanged. Equations 22 and 23...updated from last to first. viii.Average the fluid pressure (This step eliminates the pressure checker-boarding effect and allows use of equal

Development of Advanced Methods of Structural and Trajectory Analysis for Transport Aircraft

NASA Technical Reports Server (NTRS)

Ardema, Mark D.; Windhorst, Robert; Phillips, James

1998-01-01

This paper develops a near-optimal guidance law for generating minimum fuel, time, or cost fixed-range trajectories for supersonic transport aircraft. The approach uses a choice of new state variables along with singular perturbation techniques to time-scale decouple the dynamic equations into multiple equations of single order (second order for the fast dynamics). Application of the maximum principle to each of the decoupled equations, as opposed to application to the original coupled equations, avoids the two point boundary value problem and transforms the problem from one of a functional optimization to one of multiple function optimizations. It is shown that such an approach produces well known aircraft performance results such as minimizing the Brequet factor for minimum fuel consumption and the energy climb path. Furthermore, the new state variables produce a consistent calculation of flight path angle along the trajectory, eliminating one of the deficiencies in the traditional energy state approximation. In addition, jumps in the energy climb path are smoothed out by integration of the original dynamic equations at constant load factor. Numerical results performed for a supersonic transport design show that a pushover dive followed by a pullout at nominal load factors are sufficient maneuvers to smooth the jump.

Spatio-Temporal Dynamics of Exploited Groundfish Species Assemblages Faced to Environmental and Fishing Forcings: Insights from the Mauritanian Exclusive Economic Zone

PubMed Central

Kidé, Saïkou Oumar; Manté, Claude; Dubroca, Laurent; Demarcq, Hervé; Mérigot, Bastien

2015-01-01

Environmental changes and human activities can have strong impacts on biodiversity and ecosystem functioning. This study investigates how, from a quantitative point of view, simultaneously both environmental and anthropogenic factors affect species composition and abundance of exploited groundfish assemblages (i.e. target and non-target species) at large spatio-temporal scales. We aim to investigate (1) the spatial and annual stability of groundfish assemblages, (2) relationships between these assemblages and structuring factors in order to better explain the dynamic of the assemblages’ structure. The Mauritanian Exclusive Economic Zone (MEEZ) is of particular interest as it embeds a productive ecosystem due to upwelling, producing abundant and diverse resources which constitute an attractive socio-economic development. We applied the multi-variate and multi-table STATICO method on a data set consisting of 854 hauls collected during 14-years (1997–2010) from scientific trawl surveys (species abundance), logbooks of industrial fishery (fishing effort), sea surface temperature and chlorophyll a concentration as environmental variables. Our results showed that abiotic factors drove four main persistent fish assemblages. Overall, chlorophyll a concentration and sea surface temperature mainly influenced the structure of assemblages of coastal soft bottoms and those of the offshore near rocky bottoms where upwellings held. While highest levels of fishing effort were located in the northern permanent upwelling zone, effects of this variable on species composition and abundances of assemblages were relatively low, even if not negligible in some years and areas. The temporal trajectories between environmental and fishing conditions and assemblages did not match for all the entire time series analyzed in the MEEZ, but interestingly for some specific years and areas. The quantitative approach used in this work may provide to stakeholders, scientists and fishers a useful assessment for the spatio-temporal dynamics of exploited assemblages under stable or changing conditions in fishing and environment. PMID:26505198

Nucleon structure from 2+1-flavor domain-wall QCD

NASA Astrophysics Data System (ADS)

Ohta, Shigemi

2018-03-01

Nucleon-structure calculations of isovector vector-and axialvector-current form factors, transversity and scalar charge, and quark momentum and helicity fractions are reported from two recent 2+1-flavor dynamical domain-wall fermions lattice-QCD ensembles generated jointly by the RIKEN-BNL-Columbia and UKQCD Collaborations with Iwasaki × dislocation-suppressing-determinatn-ratio gauge action at inverse lattice spacing of 1.378(7) GeV and pion mass values of 249.4(3) and 172.3(3) MeV.

Structural Dynamics of Maneuvering Aircraft.

DTIC Science & Technology

1987-09-01

MANDYN. Written in Fortran 77, it was compiled and executed with Microsoft Fortran, Vers. 4.0 on an IBM PC-AT, with a co-processor, and a 20M hard disk...to the pivot area. Pre- sumably, the pivot area is a hard point in the wing structure. -41- NADC M1i4-0 ResulIts The final mass and flexural rigidity...lowest mode) is an important parameter. If it is less than three, the load factor approach can be problema - tical. In assessing the effect of one maneuver

[Retrospective analysis of primary disability among employees of enterprises for the production of technical ceramics].

PubMed

Serebryakov, P V; Khoshtariya, N V; Mustafina, I Z

On the example of588 disability cases registered in employees of the plant for the production of technical ceramics during the 1975-2014 the analysis of the dynamics of illness, gender and age structure of disability indices on the main Origlnarartlcie and auxiliary units of the enterprise was executed for the interval of 10 years periods. There were followed trends in the alteration of the structure of the disability caused by the socio-economic, hygienic and demographic factors.

[Sudden Cardiac Death of Young Persons: Risk Factors, Causes, Morphological Equivalents].

PubMed

Shilova, M A; Mamedov, M N

2015-01-01

The article contains literature review on the problem of causes of sudden cardiac death (SCD) among young people as well as results of author's own retrospective study of deaths of persons before 39 years based on forensic autopsies performed during 10 year period. The study of structure and dynamics of causes of death, its risk factors and the role of connective tissue dysplasia in development of terminal symptomocomlexes allowed to establish that main mechanism of SCD in young people was arrhythmogenic developing as a response to provoking factors--physical effort, psychoemotional stress, consumption of light alcoholic beverages.

Evolution. A case of system dynamics.

PubMed

Apáthy, Z

1990-01-01

It is contended that the Darwinian theory of evolution is merely a special case of the obsolete Newtonian paradigm. A modern vision of reality, consistent with structuralism in biology, is presented. Some well-known neo-Darwinist explanations of the evolutionary process are quoted accompanied by structuralist interpretations of the same cases. These lead to a different 'mechanism' of evolution, based on internal factors, consistent with contemporary science. It is argued that a great number of specialists who dismiss the Darwinian theory of evolution share a common reason for rejecting it, but differ widely in guessing the motivating factor or factors of evolution.

Structural dynamics of a noncovalent charge transfer complex from femtosecond stimulated Raman spectroscopy.

PubMed

Fujisawa, Tomotsumi; Creelman, Mark; Mathies, Richard A

2012-09-06

Femtosecond stimulated Raman spectroscopy is used to examine the structural dynamics of photoinduced charge transfer within a noncovalent electron acceptor/donor complex of pyromellitic dianhydride (PMDA, electron acceptor) and hexamethylbenzene (HMB, electron donor) in ethylacetate and acetonitrile. The evolution of the vibrational spectrum reveals the ultrafast structural changes that occur during the charge separation (Franck-Condon excited state complex → contact ion pair) and the subsequent charge recombination (contact ion pair → ground state complex). The Franck-Condon excited state is shown to have significant charge-separated character because its vibrational spectrum is similar to that of the ion pair. The charge separation rate (2.5 ps in ethylacetate and ∼0.5 ps in acetonitrile) is comparable to solvation dynamics and is unaffected by the perdeuteration of HMB, supporting the dominant role of solvent rearrangement in charge separation. On the other hand, the charge recombination slows by a factor of ∼1.4 when using perdeuterated HMB, indicating that methyl hydrogen motions of HMB mediate the charge recombination process. Resonance Raman enhancement of the HMB vibrations in the complex reveals that the ring stretches of HMB, and especially the C-CH(3) deformations are the primary acceptor modes promoting charge recombination.

Suspensions of polymer-grafted nanoparticles with added polymers-Structure and effective pair-interactions.

PubMed

Chandran, Sivasurender; Saw, Shibu; Kandar, A K; Dasgupta, C; Sprung, M; Basu, J K

2015-08-28

We present the results of combined experimental and theoretical (molecular dynamics simulations and integral equation theory) studies of the structure and effective interactions of suspensions of polymer grafted nanoparticles (PGNPs) in the presence of linear polymers. Due to the absence of systematic experimental and theoretical studies of PGNPs, it is widely believed that the structure and effective interactions in such binary mixtures would be very similar to those of an analogous soft colloidal material-star polymers. In our study, polystyrene-grafted gold nanoparticles with functionality f = 70 were mixed with linear polystyrene (PS) of two different molecular weights for obtaining two PGNP:PS size ratios, ξ = 0.14 and 2.76 (where, ξ = Mg/Mm, Mg and Mm being the molecular weights of grafting and matrix polymers, respectively). The experimental structure factor of PGNPs could be modeled with an effective potential (Model-X), which has been found to be widely applicable for star polymers. Similarly, the structure factor of the blends with ξ = 0.14 could be modeled reasonably well, while the structure of blends with ξ = 2.76 could not be captured, especially for high density of added polymers. A model (Model-Y) for effective interactions between PGNPs in a melt of matrix polymers also failed to provide good agreement with the experimental data for samples with ξ = 2.76 and high density of added polymers. We tentatively attribute this anomaly in modeling the structure factor of blends with ξ = 2.76 to the questionable assumption of Model-X in describing the added polymers as star polymers with functionality 2, which gets manifested in both polymer-polymer and polymer-PGNP interactions especially at higher fractions of added polymers. The failure of Model-Y may be due to the neglect of possible many-body interactions among PGNPs mediated by matrix polymers when the fraction of added polymers is high. These observations point to the need for a new framework to understand not only the structural behavior of PGNPs but also possibly their dynamics and thermo-mechanical properties as well.

Interactions of Ku70/80 with Double-Strand DNA: Energetic, Dynamics, and Functional Implications

NASA Technical Reports Server (NTRS)

Hu, Shaowen; Cucinotta, Francis A.

2010-01-01

Space radiation is a proficient inducer of DNA damage leading to mutation, aberrant cell signaling, and cancer formation. Ku is among the first responding proteins in nucleus to recognize and bind the DNA double strand breaks (DSBs) whenever they are introduced. Once loaded Ku works as a scaffold to recruit other repair factors of non-homologous end joining and facilitates the following repair processes. The crystallographic study of the Ku70/80 heterodimer indicate the core structure of this protein shows virtually no conformational change after binding with DNA. To investigate the dynamical features as well as the energetic characteristics of Ku-DNA binding, we conduct multi-nanosecond molecular dynamics simulations of a modeled Ku70/80 structure and several complexes with two 24-bp DNA duplexes. Free energy calculations show significant energy differences between the complexes with Ku bound at DSBs and those with Ku associated at an internal site of a chromosome. The results also reveal detailed interactions between different nucleotides and the amino acids along the DNA-binding cradle of Ku, indicating subtle binding preference of Ku at specific DNA sequences. The covariance matrix analyses along the trajectories demonstrate the protein is stimulated to undergo correlated motions of different domains once bound to DNA ends. Additionally, principle component analyses identify these low frequency collective motions suitable for binding with and translocation along duplex DNA. It is proposed that the modification of dynamical properties of Ku upon binding with DSBs may provide a signal for the further recruitment of other repair factors such as DNA-PKcs, XLF, and XRCC4.

The Crystal Structures of Apo and cAMP-Bound GlxR from Corynebacterium glutamicum Reveal Structural and Dynamic Changes upon cAMP Binding in CRP/FNR Family Transcription Factors

PubMed Central

Townsend, Philip D.; Jungwirth, Britta; Pojer, Florence; Bußmann, Michael; Money, Victoria A.; Cole, Stewart T.; Pühler, Alfred; Tauch, Andreas; Bott, Michael; Cann, Martin J.; Pohl, Ehmke

2014-01-01

The cyclic AMP-dependent transcriptional regulator GlxR from Corynebacterium glutamicum is a member of the super-family of CRP/FNR (cyclic AMP receptor protein/fumarate and nitrate reduction regulator) transcriptional regulators that play central roles in bacterial metabolic regulatory networks. In C. glutamicum, which is widely used for the industrial production of amino acids and serves as a non-pathogenic model organism for members of the Corynebacteriales including Mycobacterium tuberculosis, the GlxR homodimer controls the transcription of a large number of genes involved in carbon metabolism. GlxR therefore represents a key target for understanding the regulation and coordination of C. glutamicum metabolism. Here we investigate cylic AMP and DNA binding of GlxR from C. glutamicum and describe the crystal structures of apo GlxR determined at a resolution of 2.5 Å, and two crystal forms of holo GlxR at resolutions of 2.38 and 1.82 Å, respectively. The detailed structural analysis and comparison of GlxR with CRP reveals that the protein undergoes a distinctive conformational change upon cyclic AMP binding leading to a dimer structure more compatible to DNA-binding. As the two binding sites in the GlxR homodimer are structurally identical dynamic changes upon binding of the first ligand are responsible for the allosteric behavior. The results presented here show how dynamic and structural changes in GlxR lead to optimization of orientation and distance of its two DNA-binding helices for optimal DNA recognition. PMID:25469635

Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

NASA Astrophysics Data System (ADS)

Banchio, Adolfo J.; Heinen, Marco; Holmqvist, Peter; Nägele, Gerhard

2018-04-01

We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in concentrated suspensions of charge-stabilized colloidal spheres. In theory and simulation, the spheres are assumed to interact directly by a hard-core plus screened Coulomb effective pair potential. The intermediate scattering function, fc(q, t), is calculated by elaborate accelerated Stokesian dynamics (ASD) simulations for Brownian systems where many-particle hydrodynamic interactions (HIs) are fully accounted for, using a novel extrapolation scheme to a macroscopically large system size valid for all correlation times. The study spans the correlation time range from the colloidal short-time to the long-time regime. Additionally, Brownian Dynamics (BD) simulation and mode-coupling theory (MCT) results of fc(q, t) are generated where HIs are neglected. Using these results, the influence of HIs on collective and self-diffusion and the accuracy of the MCT method are quantified. It is shown that HIs enhance collective and self-diffusion at intermediate and long times. At short times self-diffusion, and for wavenumbers outside the structure factor peak region also collective diffusion, are slowed down by HIs. MCT significantly overestimates the slowing influence of dynamic particle caging. The dynamic scattering functions obtained in the ASD simulations are in overall good agreement with our dynamic light scattering (DLS) results for a concentration series of charged silica spheres in an organic solvent mixture, in the experimental time window and wavenumber range. From the simulation data for the time derivative of the width function associated with fc(q, t), there is indication of long-time exponential decay of fc(q, t), for wavenumbers around the location of the static structure factor principal peak. The experimental scattering functions in the probed time range are consistent with a time-wavenumber factorization scaling behavior of fc(q, t) that was first reported by Segrè and Pusey [Phys. Rev. Lett. 77, 771 (1996)] for suspensions of hard spheres. Our BD simulation and MCT results predict a significant violation of exact factorization scaling which, however, is approximately restored according to the ASD results when HIs are accounted for, consistent with the experimental findings for fc(q, t). Our study of collective diffusion is amended by simulation and theoretical results for the self-intermediate scattering function, fs(q, t), and its non-Gaussian parameter α2(t) and for the particle mean squared displacement W(t) and its time derivative. Since self-diffusion properties are not assessed in standard DLS measurements, a method to deduce W(t) approximately from fc(q, t) is theoretically validated.

Water dynamics in protein hydration shells: the molecular origins of the dynamical perturbation.

PubMed

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.

Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation

PubMed Central

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

Molecular dynamics studies on the DNA-binding process of ERG.

PubMed

Beuerle, Matthias G; Dufton, Neil P; Randi, Anna M; Gould, Ian R

2016-11-15

The ETS family of transcription factors regulate gene targets by binding to a core GGAA DNA-sequence. The ETS factor ERG is required for homeostasis and lineage-specific functions in endothelial cells, some subset of haemopoietic cells and chondrocytes; its ectopic expression is linked to oncogenesis in multiple tissues. To date details of the DNA-binding process of ERG including DNA-sequence recognition outside the core GGAA-sequence are largely unknown. We combined available structural and experimental data to perform molecular dynamics simulations to study the DNA-binding process of ERG. In particular we were able to reproduce the ERG DNA-complex with a DNA-binding simulation starting in an unbound configuration with a final root-mean-square-deviation (RMSD) of 2.1 Å to the core ETS domain DNA-complex crystal structure. This allowed us to elucidate the relevance of amino acids involved in the formation of the ERG DNA-complex and to identify Arg385 as a novel key residue in the DNA-binding process. Moreover we were able to show that water-mediated hydrogen bonds are present between ERG and DNA in our simulations and that those interactions have the potential to achieve sequence recognition outside the GGAA core DNA-sequence. The methodology employed in this study shows the promising capabilities of modern molecular dynamics simulations in the field of protein DNA-interactions.

Crucial role of dynamic linker histone binding and divalent ions for DNA accessibility and gene regulation revealed by mesoscale modeling of oligonucleosomes

PubMed Central

Collepardo-Guevara, Rosana; Schlick, Tamar

2012-01-01

Monte Carlo simulations of a mesoscale model of oligonucleosomes are analyzed to examine the role of dynamic-linker histone (LH) binding/unbinding in high monovalent salt with divalent ions, and to further interpret noted chromatin fiber softening by dynamic LH in monovalent salt conditions. We find that divalent ions produce a fiber stiffening effect that competes with, but does not overshadow, the dramatic softening triggered by dynamic-LH behavior. Indeed, we find that in typical in vivo conditions, dynamic-LH binding/unbinding reduces fiber stiffening dramatically (by a factor of almost 5, as measured by the elasticity modulus) compared with rigidly fixed LH, and also the force needed to initiate chromatin unfolding, making it consistent with those of molecular motors. Our data also show that, during unfolding, divalent ions together with LHs induce linker-DNA bending and DNA–DNA repulsion screening, which guarantee formation of heteromorphic superbeads-on-a-string structures that combine regions of loose and compact fiber independently of the characteristics of the LH–core bond. These structures might be important for gene regulation as they expose regions of the DNA selectively. Dynamic control of LH binding/unbinding, either globally or locally, in the presence of divalent ions, might constitute a mechanism for regulation of gene expression. PMID:22790986

Conformational dynamism for DNA interaction in the Salmonella RcsB response regulator

PubMed Central

Miguel-Romero, Laura; Huesa, Juanjo; García, Pablo; García-del Portillo, Francisco

2018-01-01

Abstract The RcsCDB phosphorelay system controls an extremely large regulon in Enterobacteriaceae that involves processes such as biofilm formation, flagella production, synthesis of extracellular capsules and cell division. Therefore, fine-tuning of this system is essential for virulence in pathogenic microorganisms of this group. The final master effector of the RcsCDB system is the response regulator (RR) RcsB, which activates or represses multiple genes by binding to different promoter regions. This regulatory activity of RcsB can be done alone or in combination with additional transcriptional factors in phosphorylated or dephosphorylated states. The capacity of RcsB to interact with multiple promoters and partners, either dephosphorylated or phosphorylated, suggests an extremely conformational dynamism for this RR. To shed light on the activation mechanism of RcsB and its implication on promoter recognition, we solved the crystal structure of full-length RcsB from Salmonella enterica serovar Typhimurium in the presence and absence of a phosphomimetic molecule BeF3−. These two novel structures have guided an extensive site-directed mutagenesis study at the structural and functional level that confirms RcsB conformational plasticity and dynamism. Our data allowed us to propose a β5-T switch mechanism where phosphorylation is coupled to alternative DNA binding ways and which highlights the conformational dynamism of RcsB to be so pleiotropic. PMID:29186528

Perturbation of Chromatin Structure Globally Affects Localization and Recruitment of Splicing Factors

PubMed Central

Risso, Guillermo J.; Pawellek, Andrea; Ule, Jernej; Lamond, Angus I.; Kornblihtt, Alberto R.

2012-01-01

Chromatin structure is an important factor in the functional coupling between transcription and mRNA processing, not only by regulating alternative splicing events, but also by contributing to exon recognition during constitutive splicing. We observed that depolarization of neuroblastoma cell membrane potential, which triggers general histone acetylation and regulates alternative splicing, causes a concentration of SR proteins in nuclear speckles. This prompted us to analyze the effect of chromatin structure on splicing factor distribution and dynamics. Here, we show that induction of histone hyper-acetylation results in the accumulation in speckles of multiple splicing factors in different cell types. In addition, a similar effect is observed after depletion of the heterochromatic protein HP1α, associated with repressive chromatin. We used advanced imaging approaches to analyze in detail both the structural organization of the speckle compartment and nuclear distribution of splicing factors, as well as studying direct interactions between splicing factors and their association with chromatin in vivo. The results support a model where perturbation of normal chromatin structure decreases the recruitment efficiency of splicing factors to nascent RNAs, thus causing their accumulation in speckles, which buffer the amount of free molecules in the nucleoplasm. To test this, we analyzed the recruitment of the general splicing factor U2AF65 to nascent RNAs by iCLIP technique, as a way to monitor early spliceosome assembly. We demonstrate that indeed histone hyper-acetylation decreases recruitment of U2AF65 to bulk 3′ splice sites, coincident with the change in its localization. In addition, prior to the maximum accumulation in speckles, ∼20% of genes already show a tendency to decreased binding, while U2AF65 seems to increase its binding to the speckle-located ncRNA MALAT1. All together, the combined imaging and biochemical approaches support a model where chromatin structure is essential for efficient co-transcriptional recruitment of general and regulatory splicing factors to pre-mRNA. PMID:23152763

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tien, C; Brewer, M; Studenski, M

Purpose: Dynamic-jaw tracking maximizes the area blocked by both jaw and MLC in RapidArc. We developed a method to quantify jaw tracking. Methods: An Eclipse Scripting API (ESAPI) was used to export beam parameters for each arc’s control points. The specific beam parameters extracted were: gantry angle, control point number, meterset, x-jaw positions, y-jaw positions, MLC bank-number, MLC leaf-number, and MLC leaf-position. Each arc contained 178 control points with 120 MLC positions. MATLAB routines were written to process these parameters in order to calculate both the beam aperture (unblocked) size for each control point. An average aperture size was weightedmore » by meterset. Jaw factor was defined as the ratio between dynamic-jaw to static-jaw aperture size. Jaw factor was determined for forty retrospectively replanned patients treated with static-jaw delivery sites including lung, brain, prostate, H&N, rectum, and bladder. Results: Most patients had multiple arcs and reduced-field boosts, resulting in 151 fields. Of these, the lowest (0.4722) and highest (0.9622) jaw factor was observed in prostate and rectal cases, respectively. The median jaw factor was 0.7917 meaning there is the potential unincreased blocking by 20%. Clinically, the dynamic-jaw tracking represents an area surrounding the target which would receive MLC-only leakage transmission of 1.68% versus 0.1% with jaws. Jaw-tracking was more pronounced at areas farther from the target. In prostate patients, the rectum and bladder had 5.5% and 6.3% lower mean dose, respectively; the structures closer to the prostate such as the rectum and bladder both had 1.4% lower mean dose. Conclusion: A custom ESAPI script was coupled with a MATLAB routine in order to extract beam parameters from static-jaw plans and their replanned dynamic-jaw deliveries. The effects were quantified using jaw factor which is the ratio between the meterset weighted aperture size for dynamic-jaw fields versus static-jaw fields.« less

Pilot-Induced Oscillations and Human Dynamic Behavior

NASA Technical Reports Server (NTRS)

McRuer, Duane T.

1995-01-01

This is an in-depth survey and study of pilot-induced oscillations (PIO's) as interactions between human pilot and vehicle dynamics; it includes a broad and comprehensive theory of PIO's. A historical perspective provides examples of the diversity of PIO's in terms of control axes and oscillation frequencies. The constituents involved in PIO phenomena, including effective aircraft dynamics, human pilot dynamic behavior patterns, and triggering precursor events, are examined in detail as the structural elements interacting to produce severe pilot-induced oscillations. The great diversity of human pilot response patterns, excessive lags and/or inappropriate gain in effective aircraft dynamics, and transitions in either the human or effective aircraft dynamics are among the key sources implicated as factors in severe PIO's. The great variety of interactions which may result in severe PIO's is illustrated by examples drawn from famous PIO's. These are generalized under a pilot-behavior-theory-based set of categories proposed as a classification scheme pertinent to a theory of PIO's. Finally, a series of interim prescriptions to avoid PIO is provided.

Ligand-induced perturbation of the HIF-2α:ARNT dimer dynamics

PubMed Central

Motta, Stefano

2018-01-01

Hypoxia inducible factors (HIFs) are transcription factors belonging to the basic helix−loop−helix PER-ARNT-SIM (bHLH-PAS) protein family with a role in sensing oxygen levels in the cell. Under hypoxia, the HIF-α degradation pathway is blocked and dimerization with the aryl hydrocarbon receptor nuclear translocator (ARNT) makes HIF-α transcriptionally active. Due to the common hypoxic environment of tumors, inhibition of this mechanism by destabilization of HIF-α:ARNT dimerization has been proposed as a promising therapeutic strategy. Following the discovery of a druggable cavity within the PAS-B domain of HIF-2α, research efforts have been directed to identify artificial ligands that can impair heterodimerization. Although the crystallographic structures of the HIF-2α:ARNT complex have elucidated the dimer architecture and the 0X3-inhibitor placement within the HIF-2α PAS-B, unveiling the inhibition mechanism requires investigation of how ligand-induced perturbations could dynamically propagate through the structure and affect dimerization. To this end, we compared evolutionary features, intrinsic dynamics and energetic properties of the dimerization interfaces of HIF-2α:ARNT in both the apo and holo forms. Residue conservation analysis highlighted inter-domain connecting elements that have a role in dimerization. Analysis of domain contributions to the dimerization energy demonstrated the importance of bHLH and PAS-A of both partners and of HIF-2α PAS-B domain in dimer stabilization. Among quaternary structure oscillations revealed by Molecular Dynamics simulations, the hinge-bending motion of the ARNT PAS-B domain around the flexible PAS-A/PAS-B linker supports a general model for ARNT dimerization in different heterodimers. Comparison of the HIF-2α:ARNT dynamics in the apo and 0X3-bound forms indicated a model of inhibition where the HIF-2α-PAS-B interfaces are destabilised as a result of water-bridged ligand-protein interactions and these local effects allosterically propagate to perturb the correlated motions of the domains and inter-domain communication. These findings will guide the design of improved inhibitors to contrast cell survival in tumor masses. PMID:29489822

Static structures and dynamics of hemoglobin vesicle (HBV) developed as a transfusion alternative.

PubMed

Sato, Takaaki; Sakai, Hiromi; Sou, Keitaro; Medebach, Martin; Glatter, Otto; Tsuchida, Eishun

2009-06-18

Hemoglobin vesicle (HbV) is an artificial oxygen carrier that encapsulates solution of purified and highly concentrated (ca. 38 g dL(-1)) human hemoglobin. Its exceptionally high concentration as a liposomal product (ca. 40% volume fraction) achieves an oxygen-carrying capacity comparable to that of blood. We use small-angle X-ray scattering (SAXS) and dynamic light scattering (DLS) to investigate the hierarchical structures and dynamics of HbVs in concentrated suspensions. SAXS data revealed unilamellar shell structure and internal density profile of the artificial cell membrane for Hb encapsulation. The SAXS intensity of HbV at scattering vector q > 0.5 nm(-1) manifests dissolution states of the encapsulated Hbs in the inner aqueous phase of the vesicle having ca. 240 nm diameter. The peak position as well as the height and width of static structure factor of Hb before and after encapsulation are almost identical, demonstrating the preserved protein-protein interactions in the confined space. To overcome multiple scattering from turbid samples, we employed thin layer-cell DLS combined with the so-called bruteforce and echo techniques, which allows us to observe collective diffusion dynamics of HbVs without dilution. A pronounced slowdown of the HbV diffusion and eventual emergence of dynamically arrested state in the presence of high-concentration plasma substitutes (water-soluble polymers), such as dextran, modified fluid gelatin, and hydroxylethyl starch, can be explained by depletion interaction. A significantly weaker effect of recombinant human serum albumin on HbV flocculation and viscosity enhancement than those induced by other polymers is clearly attributed to the specificity as a protein; its compact structure efficiently reduces the reservoir polymer volume fraction that determines the depth of the attractive potential between HbVs. These phenomena are technically essential for controlling the suspension rheology, which is advantageous for versatile clinical applications.

Change in the structures, dynamics and disease-related mortality rates of the population of Qatari nationals: 2007-2011.

PubMed

Al-Thani, Mohamed H; Sadoun, Eman; Al-Thani, Al-Anoud; Khalifa, Shamseldin A; Sayegh, Suzan; Badawi, Alaa

2014-12-01

Developing effective public health policies and strategies for interventions necessitates an assessment of the structure, dynamics, disease rates and causes of death in a population. Lately, Qatar has undertaken development resurgence in health and economy that resulted in improving the standard of health services and health status of the entire Qatari population (i.e., Qatari nationals and non-Qatari residents). No study has attempted to evaluate the population structure/dynamics and recent changes in disease-related mortality rates among Qatari nationals. The present study examines the population structure/dynamics and the related changes in the cause-specific mortality rates and disease prevalence in the Qatari nationals. This is a retrospective, analytic descriptive analysis covering a period of 5years (2007-2011) and utilizes a range of data sources from the State of Qatar including the population structure, disease-related mortality rates, and the prevalence of a range of chronic and infectious diseases. Factors reflecting population dynamics such as crude death (CDR), crude birth (CBR), total fertility (TFR) and infant mortality (IMR) rates were also calculated. The Qatari nationals is an expansive population with an annual growth rate of ∼4% and a stable male:female ratio. The CDR declined by 15% within the study period, whereas the CBR was almost stable. The total disease-specific death rate, however, was decreased among the Qatari nationals by 23% due to the decline in mortality rates attributed to diseases of the blood and immune system (43%), nervous system (44%) and cardiovascular system (41%). There was a high prevalence of a range of chronic diseases, whereas very low frequencies of the infectious diseases within the study population. Public health strategies, approaches and programs developed to reduce disease burden and the related death, should be tailored to target the population of Qatari nationals which exhibits characteristics that vary from the entire Qatari population. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

Different dynamics and pathway of disulfide bonds reduction of two human defensins, a molecular dynamics simulation study.

PubMed

Zhang, Liqun

2017-04-01

Human defensins are a class of antimicrobial peptides that are crucial components of the innate immune system. Both human α defensin type 5 (HD5) and human β defensin type 3 (hBD-3) have 6 cysteine residues which form 3 pairs of disulfide bonds in oxidizing condition. Disulfide bond linking is important to the protein structure stabilization, and the disulfide bond linking and breaking order have been shown to influence protein function. In this project, microsecond long molecular dynamics simulations were performed to study the structure and dynamics of HD5 and hBD-3 wildtype and analogs which have all 3 disulfide bonds released in reducing condition. The structure of hBD-3 was found to be more dynamic and flexible than HD5, based on RMSD, RMSF, and radius of gyration calculations. The disulfide bridge breaking order of HD5 and hBD-3 in reducing condition was predicted by two kinds of methods, which gave consistent results. It was found that the disulfide bonds breaking pathways for HD5 and hBD-3 are very different. The breaking of disulfide bonds can influence the dimer interface by making the dimer structure less stable for both kinds of defensin. In order to understand the difference in dynamics and disulfide bond breaking pathway, hydrophilic and hydrophobic accessible surface areas (ASA), buried surface area between cysteine pairs, entropy of cysteine pairs, and internal energy were calculated. Comparing to the wildtype, hBD-3 analog is more hydrophobic, while HD5 is more hydrophilic. For hBD-3, the disulfide breaking is mainly entropy driven, while other factors such as the solvation effects may take the major role in controlling HD5 disulfide breaking pathway. Proteins 2017; 85:665-681. © 2016 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Spin dynamics of counterrotating Kitaev spirals via duality

NASA Astrophysics Data System (ADS)

Kimchi, Itamar; Coldea, Radu

2016-11-01

Incommensurate spiral order is a common occurrence in frustrated magnetic insulators. Typically, all magnetic moments rotate uniformly, through the same wavevector. However the honeycomb iridates family Li2IrO3 shows an incommensurate order where spirals on neighboring sublattices are counterrotating, giving each moment a different local environment. Theoretically describing its spin dynamics has remained a challenge: The Kitaev interactions proposed to stabilize this state, which arise from strong spin-orbit effects, induce magnon umklapp scattering processes in spin-wave theory. Here we propose an approach via a (Klein) duality transformation into a conventional spiral of a frustrated Heisenberg model, allowing a direct derivation of the dynamical structure factor. We analyze both Kitaev and Dzyaloshinskii-Moriya based models, both of which can stabilize counterrotating spirals, but with different spin dynamics, and we propose experimental tests to identify the origin of counterrotation.

Differential erosion and the formation of layered yardangs in the Loulan region (Lop Nur), eastern Tarim Basin

NASA Astrophysics Data System (ADS)

Lin, Yongchong; Xu, Lishuai; Mu, Guijin

2018-02-01

Yardangs are a type of wind-sculpted landform which generally form in hyper-arid regions. Several factors affect the development of yardangs, and the relative importance of these factors likely varies with differences in regional environmental factors. In the Loulan region of Lop Nur, wind dynamics are the principal factor affecting the development of yardangs. However, layered yardangs, which have undergone a unique form of differential erosion, are common in the region. These erosional landforms differ from typical yardangs which are eroded solely by abrasion and deflation. We conducted field and laboratory investigations of layered yardangs to determine their origin. The results indicate that there are two types of strata comprising the yardangs: uncompacted sand-silt layers, with a lower carbonate content; and compacted clay-silt layers, with a higher carbonate content. Both types of strata are horizontal and occur in alternating layers. This type of structure enables the wind to more easily erode the less resistant sand-silt layers at different heights, leaving the more resistant compacted clay-silt layers relatively intact. Eventually the undercut remnant clay-silt layers collapse once the weight of the suspended strata exceeds their elastic resistance (more than 90% of the fallen blocks have length/thickness ratios between 1.2 and 2.5). Therefore, in addition to wind dynamics, the lithology and structure of the strata are important factors affecting the development of the layered yardangs. This type of differential erosion accelerates the development of the yardangs in the Loulan region.

Literature Review on Achievement Goals and Classroom Goal Structure: Implications for Future Research

ERIC Educational Resources Information Center

Alkharusi, Hussain

2010-01-01

Since its origin in the late 1970s and early 1980s, achievement goal theory has provided significant contributions to the research and practice in education and psychology. The theory has been considered to be an influential framework for conceptualizing student motivation. The term motivation refers to the interaction dynamics of many factors in…

$$\\chi$$EFT studies of few-nucleon systems: a status report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schiavilla, Rocco

2016-06-01

A status report onmore » $$\\chi$$EFT studies of few-nucleon electroweak structure and dynamics is provided, including electromagnetic elastic form factors of few-nucleon systems, the $pp$ weak fusion and muon weak captures on deuteron and $^3$He, and a number of parity-violating processes induced by hadronic weak interactions.« less

Effect of group walking traffic on dynamic properties of pedestrian structures

NASA Astrophysics Data System (ADS)

Shahabpoor, E.; Pavic, A.; Racic, V.; Zivanovic, S.

2017-01-01

The increasing number of reported vibration serviceability problems in newly built pedestrian structures, such as footbridges and floors, under walking load has attracted considerable attention in the civil engineering community over the past two decades. The key design challenges are: the inter- and intra-subject variability of walking people, the unknown mechanisms of their interaction with the vibrating walking surfaces and the synchronisation between individuals in a group. Ignoring all or some of these factors makes the current design methods an inconsistent approximation of reality. This often leads to considerable over- or under-estimation of the structural response, yielding an unreliable assessment of vibration performance. Changes to the dynamic properties of an empty structure due to the presence of stationary people have been studied extensively over the past two decades. The understanding of the similar effect of walking people on laterally swaying bridges has improved tremendously in the past decade, due to considerable research prompted by the Millennium Bridge problem. However, there is currently a gap in knowledge about how moving pedestrians affect the dynamic properties of vertically vibrating structures. The key reason for this gap is the scarcity of credible experimental data pertinent to moving pedestrians on vertically vibrating structures, especially for multi-pedestrian traffic. This paper addresses this problem by studying the dynamic properties of the combined human-structure system, i.e. occupied structure damping ratio, natural frequency and modal mass. This was achieved using a comprehensive set of frequency response function records, measured on a full-scale test structure, which was occupied by various numbers of moving pedestrians under different walking scenarios. Contrary to expectations, it was found that the natural frequency of the joint moving human-structure system was higher than that of the empty structure, while it was lower when the same people were standing still. The damping ratio of the joint human-structure system was considerably higher than that of the empty structure for both the walking and standing people - in agreement with previous reports for stationary people - and was more prominent for larger groups. Interestingly, it was found that the walking human-structure system has more damping compared with the equivalent standing human-structure system. The properties of a single degree of freedom mass-spring-damper system representing a moving crowd needed to replicate these observations have been identified.

A structure adapted multipole method for electrostatic interactions in protein dynamics

NASA Astrophysics Data System (ADS)

Niedermeier, Christoph; Tavan, Paul

1994-07-01

We present an algorithm for rapid approximate evaluation of electrostatic interactions in molecular dynamics simulations of proteins. Traditional algorithms require computational work of the order O(N2) for a system of N particles. Truncation methods which try to avoid that effort entail untolerably large errors in forces, energies and other observables. Hierarchical multipole expansion algorithms, which can account for the electrostatics to numerical accuracy, scale with O(N log N) or even with O(N) if they become augmented by a sophisticated scheme for summing up forces. To further reduce the computational effort we propose an algorithm that also uses a hierarchical multipole scheme but considers only the first two multipole moments (i.e., charges and dipoles). Our strategy is based on the consideration that numerical accuracy may not be necessary to reproduce protein dynamics with sufficient correctness. As opposed to previous methods, our scheme for hierarchical decomposition is adjusted to structural and dynamical features of the particular protein considered rather than chosen rigidly as a cubic grid. As compared to truncation methods we manage to reduce errors in the computation of electrostatic forces by a factor of 10 with only marginal additional effort.

Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study.

PubMed

Calderín, L; González, L E; González, D J

2011-09-21

Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm(-3). We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. We have also calculated the electronic density of states, which shows the appearance of a gap at a density of around 8.3 g cm(-3).

Dynamical correlation effects in a weakly correlated material: Inelastic x-ray scattering and photoemission spectra of beryllium

NASA Astrophysics Data System (ADS)

Seidu, Azimatu; Marini, Andrea; Gatti, Matteo

2018-03-01

Beryllium is a weakly correlated simple metal. Still we find that dynamical correlation effects, beyond the independent-particle picture, are necessary to successfully interpret the electronic spectra measured by inelastic x-ray scattering (IXS) and photoemission spectroscopies (PES). By combining ab initio time-dependent density-functional theory (TDDFT) and many-body Green's function theory in the G W approximation (G W A ), we calculate the dynamic structure factor, the quasiparticle (QP) properties and PES spectra of bulk Be. We show that band-structure effects (i.e., due to interaction with the crystal potential) and QP lifetimes (LT) are both needed in order to explain the origin of the measured double-peak features in the IXS spectra. A quantitative agreement with experiment is obtained only when LT are supplemented to the adiabatic local-density approximation (ALDA) of TDDFT. Besides the valence band, PES spectra display a satellite, a signature of dynamical correlation due to the coupling of QPs and plasmons, which we are able to reproduce thanks to the combination of the G W A for the self-energy with the cumulant expansion of the Green's function.