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Sample records for all-atom normal mode

  1. All-atom normal-mode analysis reveals an RNA-induced allostery in a bacteriophage coat protein

    NASA Astrophysics Data System (ADS)

    Dykeman, Eric C.; Twarock, Reidun

    2010-03-01

    Assembly of the T=3 bacteriophage MS2 is initiated by the binding of a 19 nucleotide RNA stem loop from within the phage genome to a symmetric coat protein dimer. This binding event effects a folding of the FG loop in one of the protein subunits of the dimer and results in the formation of an asymmetric dimer. Since both the symmetric and asymmetric forms of the dimer are needed for the assembly of the protein container, this allosteric switch plays an important role in the life cycle of the phage. We provide here details of an all-atom normal-mode analysis of this allosteric effect. The results suggest that asymmetric contacts between the A -duplex RNA phosphodiester backbone of the stem loop with the EF loop in one coat protein subunit results in an increased dynamic behavior of its FG loop. The four lowest-frequency modes, which encompass motions predominantly on the FG loops, account for over 90% of the increased dynamic behavior due to a localization of the vibrational pattern on a single FG loop. Finally, we show that an analysis of the allosteric effect using an elastic network model fails to predict this localization effect, highlighting the importance of using an all-atom full force field method for this problem.

  2. The effective degeneracy of protein normal modes.

    PubMed

    Na, Hyuntae; Song, Guang

    2016-01-01

    Normal modes are frequently computed and used to portray protein dynamics and interpret protein conformational changes. In this work, we investigate the nature of normal modes and find that the normal modes of proteins, especially those at the low frequency range (0-600 cm(-1)), are highly susceptible to degeneracy. Two or more modes are degenerate if they have the same frequency and consequently any orthogonal transformation of them also is a valid representation of the mode subspace. Thus, degenerate modes can no longer characterize unique directions of motions as regular modes do. Though the normal modes of proteins are usually of different frequencies, the difference in frequency between neighboring modes is so small that, under even slight structural uncertainty that unavoidably exists in structure determination, it can easily vanish and as a result, a mode becomes effectively degenerate with its neighboring modes. This can be easily observed in that some modes seem to disappear and their matching modes cannot be found when the structure used to compute the modes is modified only slightly. We term this degeneracy the effective degeneracy of normal modes. This work is built upon our recent discovery that the vibrational spectrum of globular proteins is universal. The high density of modes observed in the vibrational frequency spectra of proteins renders their normal modes highly susceptible to degeneracy, under even the smallest structural uncertainty. Indeed, we find the degree of degeneracy of modes is proportional to the density of modes in the vibrational spectrum. This means that for modes at the same frequency, degeneracy is more severe for larger proteins. Degeneracy exists also in the modes of coarse-grained models, but to a much lesser extent than those of all-atom models. In closing, we discuss the implications of the effective degeneracy of normal modes: how it may significantly affect the ways in which normal modes are used in various normal modes

  3. The KRAKEN normal mode program

    NASA Astrophysics Data System (ADS)

    Porter, M. B.

    1992-05-01

    In the late 1970's, several normal-mode models existed which were widely used for predicting acoustic transmission-loss in the ocean; however, each had its own problems. Typical difficulties included numerical instabilities for certain types of sound-speed profiles and failures to compute a complete set of ocean modes. In short, there was a need for a model that was robust, accurate, and efficient. In order to resolve these problems, a new algorithm was developed forming the basis for the KRAKEN normal mode model. Over subsequent years, KRAKEN was greatly extended, with options for modeling ocean environments that are range-independent, range-dependent, or fully 3-dimensional. The current version offers the specialist a vast number of options for treating ocean-acoustics problems (or more generally acousto-elastic waveguides). On the other hand, it is easy for a less sophisticated user to learn the small subset of tools needed for the common problem of transmission-loss modeling in range-independent ocean environments. This report addresses the need for a more complete user's guide to supplement the on-line help files. The first chapters give a fairly technical description of the mathematical and numerical basis of the model. Additional chapters give a simpler description of its use and installation in a manner that is accessible to less scientifically-oriented readers.

  4. Black hole normal modes - A semianalytic approach

    NASA Technical Reports Server (NTRS)

    Schutz, B. F.; Will, C. M.

    1985-01-01

    A new semianalytic technique for determining the complex normal mode frequencies of black holes is presented. The method is based on the WKB approximation. It yields a simple analytic formula that gives the real and imaginary parts of the frequency in terms of the parameters of the black hole and of the field whose perturbation is under study, and in terms of the quantity (n + 1/2), where n = 0, 1, 2,... and labels the fundamental mode, first overtone mode, and so on. In the case of the fundamental gravitational normal modes of the Schwarzschild black hole, the WKB estimates agree with numerical results to better than 7 percent in the real part of the frequency and 0.7 percent in the imaginary part, with the relative agreement improving with increasing angular harmonic. Carried to higher order the method may provide an accurate and systematic means to study black hole normal modes.

  5. Normal Modes of Black Hole Accretion Disks

    SciTech Connect

    Ortega-Rodriguez, Manuel; Silbergleit, Alexander S.; Wagoner, Robert V.; /Stanford U., Phys. Dept. /KIPAC, Menlo Park

    2006-11-07

    This paper studies the hydrodynamical problem of normal modes of small adiabatic oscillations of relativistic barotropic thin accretion disks around black holes (and compact weakly magnetic neutron stars). Employing WKB techniques, we obtain the eigen frequencies and eigenfunctions of the modes for different values of the mass and angular momentum of the central black hole. We discuss the properties of the various types of modes and examine the role of viscosity, as it appears to render some of the modes unstable to rapid growth.

  6. World ocean tides synthesized from normal modes.

    PubMed

    Platzman, G W

    1983-05-01

    Sixty oceanic normal modes are used to synthesize the M(2) and K(1) (principal lunar semidiurnal and declinational diurnal) tides. The ten most energetic modes in the M(2) synthesis account for 87 percent of the energy; the corresponding figure for K(1) is 93 percent, two-thirds of which is contributed by a single mode whose natural period is about 29 hours. Model calculations indicate that the quality (Q) of the ocean response to tidal forcing resembles that of a frictionally controlled oscillator. In particular, for M(2) the global Q is about 10. PMID:17749537

  7. Normal modes of confined cold ionic systems

    SciTech Connect

    Schiffer, J.P.; Dubin, D.H.

    1995-08-01

    The normal modes of a cloud of confined ions forming a strongly-correlated plasma were investigated. The results of molecular-dynamics simulations were compared to predictions of a cold fluid mode. Mode frequencies are observed to shift slightly compared to the cold fluid predictions, and the modes are also observed to damp in time. Simulations also reveal a set of torsional oscillations which have no counterpart in cold fluid theory. The frequency shift, damping, and torsional effects are compared to a model that treats trapped plasmas as a visco-elastic spheroid. It may be possible to measure high-frequency bulk and shear moduli of a strongly-correlated plasma from mode excitation experiments on trapped non-neutral plasmas. An example of the results of the calculation is presented.

  8. Gravity wave diagnosis using empirical normal modes

    NASA Astrophysics Data System (ADS)

    Charron, Martin

    We adapt the theory of Empirical Normal Modes (ENMs) to diagnose gravity waves generated by a relatively high resolution numerical model solving the primitive equations. The ENM approach is based on the Principal Component Analysis (which consists of finding the most efficient basis explaining the variance of a time series), except that it takes advantage of wave-activity conservation laws. In the present work, the small- amplitude version of the pseudoenergy is used to extract from data quasi-monochromatic three-dimensional empirical modes that describe atmospheric wave activity. The spatial distributions of these quasi-monochromatic modes are identical to the normal modes of the linearized primitive equations when the underlying dynamics can be described with a stochastic linear and forced model, thus establishing a bridge between statistics and dynamics. We use this diagnostic method to study inertia-gravity wave generation, propagation, transience, and breaking over the Rockies, the North Pacific, and Central America in the troposphere-stratosphere-mesosphere GFDL SKYHI general circulation model at a resolution of 1° of latitude by 1.2° of longitude. Besides the action of mountains in exciting orographic waves, inertia-gravity wave activity has been found to be generated at the jet stream level as a possible consequence of a sustained nonlinear and ageostrophic flow. In the Tropical region of the model, the ``obstacle effect'' has been found to be the major source of inertia-gravity waves. A significant proportion of these inertia-gravity waves was able to reach the model mesosphere without much dissipation and absorption.

  9. A spectral characterization of nonlinear normal modes

    NASA Astrophysics Data System (ADS)

    Cirillo, G. I.; Mauroy, A.; Renson, L.; Kerschen, G.; Sepulchre, R.

    2016-09-01

    This paper explores the relationship that exists between nonlinear normal modes (NNMs) defined as invariant manifolds in phase space and the spectral expansion of the Koopman operator. Specifically, we demonstrate that NNMs correspond to zero level sets of specific eigenfunctions of the Koopman operator. Thanks to this direct connection, a new, global parametrization of the invariant manifolds is established. Unlike the classical parametrization using a pair of state-space variables, this parametrization remains valid whenever the invariant manifold undergoes folding, which extends the computation of NNMs to regimes of greater energy. The proposed ideas are illustrated using a two-degree-of-freedom system with cubic nonlinearity.

  10. Wave Forced Normal Modes on Fringing Reefs

    NASA Astrophysics Data System (ADS)

    Pequignet, A. N.; Becker, J. M.; Merrifield, M. M.; Aucan, J.

    2008-12-01

    In an effort to assess wave-driven coastal inundation at the shoreline of fringing reefs, pressure and current observations were collected at reefs on Guam (Ipan) and Oahu, Hawaii (Mokuleia) as part of the PILOT (Pacific Island Land-Ocean Typhoon) experiment. Similar to dissipative sandy beaches, nearshore surface elevation at both reefs is dominated by energy in the infragravity frequency band. Coherent infragravity oscillations across the reef tend to occur at discrete frequencies and with standing wave cross-shore structures that are consistent with open basin resonant modes. The modes are forced by swell wave groups, similar to a time-dependent setup. The resonant modes are most apparent during energetic wave events, in part because wave setup over the reef increases the low mode resonant frequencies to a range that is conducive to wave group forcing. Evidence of the excitation of resonant modes during tropical storm Man-Yi at Ipan, Guam is presented.

  11. Atmospheric Excitation of Planetary Normal Modes

    NASA Technical Reports Server (NTRS)

    Tanimoto, Toshiro

    2001-01-01

    The objectives of this study were to: (1) understand the phenomenon of continuous free oscillations of the Earth and (2) examine the idea of using this phenomenon for planetary seismology. We first describe the results on (1) and present our evaluations of the idea (2) in the final section. In 1997, after almost forty years since the initial attempt by Benioff et al, continuous free oscillations of the Earth were discovered. Spheroidal fundamental modes between 2 and 7 millihertz are excited continuously with acceleration amplitudes of about 0.3-0.5 nanogals. The signal is now commonly found in virtually all data recorded by STS-1 type broadband seismometers at quiet sites. Seasonal variation in amplitude and the existence of two coupled modes between the atmosphere and the solid Earth support that these oscillations are excited by the atmosphere. Stochastic excitation due to atmospheric turbulence is a favored mechanism, providing a good match between theory and data. The atmosphere has ample energy to support this theory because excitation of these modes require only 500-10000 W whereas the atmosphere contains about 117 W of kinetic energy. An application of this phenomenon includes planetary seismology, because other planets may be oscillating due to atmospheric excitation. The interior structure of planets could be learned by determining the eigenfrequencies in the continuous free oscillations. It is especially attractive to pursue this idea for tectonically quiet planets, since quakes may be too infrequent to be recorded by seismic instruments.

  12. Instantaneous Normal Modes and the Protein Glass Transition

    PubMed Central

    Schulz, Roland; Krishnan, Marimuthu; Daidone, Isabella; Smith, Jeremy C.

    2009-01-01

    Abstract In the instantaneous normal mode method, normal mode analysis is performed at instantaneous configurations of a condensed-phase system, leading to modes with negative eigenvalues. These negative modes provide a means of characterizing local anharmonicities of the potential energy surface. Here, we apply instantaneous normal mode to analyze temperature-dependent diffusive dynamics in molecular dynamics simulations of a small protein (a scorpion toxin). Those characteristics of the negative modes are determined that correlate with the dynamical (or glass) transition behavior of the protein, as manifested as an increase in the gradient with T of the average atomic mean-square displacement at ∼220 K. The number of negative eigenvalues shows no transition with temperature. Further, although filtering the negative modes to retain only those with eigenvectors corresponding to double-well potentials does reveal a transition in the hydration water, again, no transition in the protein is seen. However, additional filtering of the protein double-well modes, so as to retain only those that, on energy minimization, escape to different regions of configurational space, finally leads to clear protein dynamical transition behavior. Partial minimization of instantaneous configurations is also found to remove nondiffusive imaginary modes. In summary, examination of the form of negative instantaneous normal modes is shown to furnish a physical picture of local diffusive dynamics accompanying the protein glass transition. PMID:19167298

  13. Instantaneous Normal Modes and the Protein Glass Transition

    SciTech Connect

    Schultz, Roland; Krishnan, Marimuthu; Daidone, Isabella; Smith, Jeremy C

    2009-01-01

    In the instantaneous normal mode method, normal mode analysis is performed at instantaneous configurations of a condensed-phase system, leading to modes with negative eigenvalues. These negative modes provide a means of characterizing local anharmonicities of the potential energy surface. Here, we apply instantaneous normal mode to analyze temperature-dependent diffusive dynamics in molecular dynamics simulations of a small protein (a scorpion toxin). Those characteristics of the negative modes are determined that correlate with the dynamical (or glass) transition behavior of the protein, as manifested as an increase in the gradient with T of the average atomic mean-square displacement at 220 K. The number of negative eigenvalues shows no transition with temperature. Further, although filtering the negative modes to retain only those with eigenvectors corresponding to double-well potentials does reveal a transition in the hydration water, again, no transition in the protein is seen. However, additional filtering of the protein double-well modes, so as to retain only those that, on energy minimization, escape to different regions of configurational space, finally leads to clear protein dynamical transition behavior. Partial minimization of instantaneous configurations is also found to remove nondiffusive imaginary modes. In summary, examination of the form of negative instantaneous normal modes is shown to furnish a physical picture of local diffusive dynamics accompanying the protein glass transition.

  14. Synthetic normal-mode spectra: a full-coupling perspective

    NASA Astrophysics Data System (ADS)

    Yang, H. Y.; Tromp, J.

    2014-12-01

    Normal-mode spectra may be used to investigate the large-scale anelastic structure of the entire earth. The relevant theory was developed a few decades ago, however, mainly due to computational limitations, several approximations are commonly employed, and thus far the full merits of the complete theory have not been taken advantage of. In this study, we present an exact algebraic form of the theory for an aspherical, anelastic and rotating earth model in which either complex or real spherical harmonic bases are used. Physical dispersion is incorporated into the quadratic eigenvalue problem by expanding the logarithmic frequency term to 2nd order. In addition, we carry out numerical experiments up to 3 mHz to quantitatively evaluate the accuracy of commonly used approximate mode synthetics. We find that (1) approximating mode frequencies for realistic earth models with an average over degenerate frequencies of two coupled modes for physical dispersion, Coriolis effects and perturbed kinematic energy terms gives rise to subtle differences in mode spectra; (2) taking into account the exact normalization of modes instead of the one for a spherical, non-rotation model improves mode spectra by ~2%; (3) consideration of mode coupling in a narrow frequency band yields up to 10% discrepancies in mode spectra compared with wide-band coupling, indicating that the popular splitting function approach may introduce slight biases in normal-mode tomography.

  15. Molecular modeling of the binding modes of the Iron-sulfur protein to the Jac1 co-chaperone from Saccharomyces cerevisiae by all-atom and coarse-grained approaches

    PubMed Central

    Mozolewska, Magdalena A.; Krupa, Paweł; Scheraga, Harold A.; Liwo, Adam

    2015-01-01

    The Iron sulfur protein 1 (Isu1) from yeast, and the J-type co-chaperone Jac1, are part of a huge ATP-dependent system, and both interact with Hsp70 chaperones. Interaction of Isu1 and Jac1 is a part of the iron-sulfur cluster biogenesis system in mitochondria. In this study, the structure and dynamics of the yeast Isu1-Jac1 complex has been modeled. First, the complete structure of Isu1 was obtained by homology modeling using the I-TASSER server and YASARA software and thereafter tested for stability in the all-atom force field AMBER. Then, the known experimental structure of Jac1 was adopted to obtain initial models of the Isu1-Jac1 complex by using the ZDOCK server for global and local docking and the AutoDock software for local docking. Three most probable models were subsequently subjected to the coarse-grained molecular dynamics simulations with the UNRES force field to obtain the final structures of the complex. In the most probable model, Isu1 binds to the left face of the “Γ” shaped Jac1 molecule by the β-sheet section of Isu1. Residues L105, L109, and Y163 of Jac1 have been assessed by mutation studies to be essential for binding (Ciesielski et al., J. Mol. Biol. 2012, 417, 1–12). These residues were also found, by UNRES/MD simulations, to be involved in strong interactions between Isu1 and Jac1 in the complex. Moreover, N95, T98, P102, H112, V159, L167 and A170 of Jac1, not yet tested experimentally, were also found important in binding. PMID:25973573

  16. Molecular modeling of the binding modes of the iron-sulfur protein to the Jac1 co-chaperone from Saccharomyces cerevisiae by all-atom and coarse-grained approaches.

    PubMed

    Mozolewska, Magdalena A; Krupa, Paweł; Scheraga, Harold A; Liwo, Adam

    2015-08-01

    The iron-sulfur protein 1 (Isu1) and the J-type co-chaperone Jac1 from yeast are part of a huge ATP-dependent system, and both interact with Hsp70 chaperones. Interaction of Isu1 and Jac1 is a part of the iron-sulfur cluster biogenesis system in mitochondria. In this study, the structure and dynamics of the yeast Isu1-Jac1 complex has been modeled. First, the complete structure of Isu1 was obtained by homology modeling using the I-TASSER server and YASARA software and thereafter tested for stability in the all-atom force field AMBER. Then, the known experimental structure of Jac1 was adopted to obtain initial models of the Isu1-Jac1 complex by using the ZDOCK server for global and local docking and the AutoDock software for local docking. Three most probable models were subsequently subjected to the coarse-grained molecular dynamics simulations with the UNRES force field to obtain the final structures of the complex. In the most probable model, Isu1 binds to the left face of the Γ-shaped Jac1 molecule by the β-sheet section of Isu1. Residues L105 , L109 , and Y163 of Jac1 have been assessed by mutation studies to be essential for binding (Ciesielski et al., J Mol Biol 2012; 417:1-12). These residues were also found, by UNRES/molecular dynamics simulations, to be involved in strong interactions between Isu1 and Jac1 in the complex. Moreover, N(95), T(98), P(102), H(112), V(159), L(167), and A(170) of Jac1, not yet tested experimentally, were also found to be important in binding.

  17. High-Frequency Normal Mode Propagation in Aluminum Cylinders

    USGS Publications Warehouse

    Lee, Myung W.; Waite, William F.

    2009-01-01

    Acoustic measurements made using compressional-wave (P-wave) and shear-wave (S-wave) transducers in aluminum cylinders reveal waveform features with high amplitudes and with velocities that depend on the feature's dominant frequency. In a given waveform, high-frequency features generally arrive earlier than low-frequency features, typical for normal mode propagation. To analyze these waveforms, the elastic equation is solved in a cylindrical coordinate system for the high-frequency case in which the acoustic wavelength is small compared to the cylinder geometry, and the surrounding medium is air. Dispersive P- and S-wave normal mode propagations are predicted to exist, but owing to complex interference patterns inside a cylinder, the phase and group velocities are not smooth functions of frequency. To assess the normal mode group velocities and relative amplitudes, approximate dispersion relations are derived using Bessel functions. The utility of the normal mode theory and approximations from a theoretical and experimental standpoint are demonstrated by showing how the sequence of P- and S-wave normal mode arrivals can vary between samples of different size, and how fundamental normal modes can be mistaken for the faster, but significantly smaller amplitude, P- and S-body waves from which P- and S-wave speeds are calculated.

  18. Assessing the Comprehensive Seismic Earth Model using normal mode data

    NASA Astrophysics Data System (ADS)

    Koelemeijer, Paula; Afanasiev, Michael; Fichtner, Andreas; Gokhberg, Alexey

    2016-04-01

    Advances in computational resources and numerical methods allow the simulation of realistic seismic wave propagation through complex media, while ensuring that the complete wave field is correctly represented in synthetic seismograms. This full waveform inversion is widely applied on regional and continental scales, where particularly dense data sampled can be achieved leading to an increased resolution in the obtained model images. On a global scale, however, full waveform tomography is still and will continue to be limited to longer length scales due to the large computational costs. Normal mode tomography provides an alternative fast full waveform approach for imaging seismic structures in a global way. Normal modes are not limited by the poor station-earthquake distribution and provide sensitivity to density structure. Using normal modes, a more robust long wavelength background model can be obtained, leading to more accurate absolute velocity models for tectonic and mineral physics interpretations. In addition, it is vital to combine all seismic data types across accessible periods to obtain a more complete, consistent and interpretable image of the Earth's interior. Here, we aim to combine the globally sensitive long period normal modes with shorter period full waveform modelling within the multi-scale framework of the Comprehensive Seismic Earth Model (CSEM). The multi-scale inversion framework of the CSEM allows exploitation of the full waveform capacity on both sides of the seismic spectrum. As the CSEM includes high-resolution subregions with velocity variations at much shorter wavelengths than normal modes could constrain, the question arises whether these small-scale variations are noticeable in normal mode data, and which modes respond in particular. We report here on experiments in which we address these questions. We separately investigate the effects of small-scale variations in shear-wave velocity and compressional wave velocity compared to the

  19. Universal spectrum of normal modes in low-temperature glasses

    PubMed Central

    Franz, Silvio; Parisi, Giorgio; Urbani, Pierfrancesco; Zamponi, Francesco

    2015-01-01

    We report an analytical study of the vibrational spectrum of the simplest model of jamming, the soft perceptron. We identify two distinct classes of soft modes. The first kind of modes are related to isostaticity and appear only in the close vicinity of the jamming transition. The second kind of modes instead are present everywhere in the glass phase and are related to the hierarchical structure of the potential energy landscape. Our results highlight the universality of the spectrum of normal modes in disordered systems, and open the way toward a detailed analytical understanding of the vibrational spectrum of low-temperature glasses. PMID:26561585

  20. Universal spectrum of normal modes in low-temperature glasses.

    PubMed

    Franz, Silvio; Parisi, Giorgio; Urbani, Pierfrancesco; Zamponi, Francesco

    2015-11-24

    We report an analytical study of the vibrational spectrum of the simplest model of jamming, the soft perceptron. We identify two distinct classes of soft modes. The first kind of modes are related to isostaticity and appear only in the close vicinity of the jamming transition. The second kind of modes instead are present everywhere in the glass phase and are related to the hierarchical structure of the potential energy landscape. Our results highlight the universality of the spectrum of normal modes in disordered systems, and open the way toward a detailed analytical understanding of the vibrational spectrum of low-temperature glasses. PMID:26561585

  1. Normal mode Rossby waves observed in the upper stratosphere

    NASA Technical Reports Server (NTRS)

    Hirooka, T.; Hirota, I.

    1985-01-01

    In recent years, observational evidence has been obtained for westward traveling planetary waves in the middle atmosphere with the aid of global data from satellites. There is no doubt that the fair portion of the observed traveling waves can be understood as the manifestation of the normal mode Rossby waves which are theoretically derived from the tidal theory. Some observational aspects of the structure and behavior of the normal model Rossby waves in the upper stratosphere are reported. The data used are the global stratospheric geopotential thickness and height analyses which are derived mainly from the Stratospheric Sounding Units (SSUs) on board TIROS-N and NOAA satellites. A clear example of the influence of the normal mode Rossby wave on the mean flow is reported. The mechanism considered is interference between the normal mode Rossby wave and the quasi-stationary wave.

  2. Normal mode extraction and environmental inversion from underwater acoustic data

    NASA Astrophysics Data System (ADS)

    Neilsen, Tracianne Beesley

    2000-11-01

    The normal modes of acoustic propagation in the shallow ocean are extracted from sound recorded on a vertical line array (VLA) of hydrophones as a source travels nearby, and the extracted modes are used to invert for the environmental properties of the ocean. The mode extraction is accomplished by performing a singular value decomposition (SVD) of individual frequency components of the signal's temporally-averaged, spatial cross-spectral density matrix. The SVD produces a matrix containing a mutually orthogonal set of basis functions, which are proportional to the depth-dependent normal modes, and a diagonal matrix containing the singular values, which are proportional to the modal source excitations and mode eigenvalues. The extracted modes exist in the ocean at the time the signal is recorded and thus may be used to estimate the sound speed profile and bottom properties. The inversion scheme iteratively refines the environmental parameters using a Levenberg-Marquardt algorithm such that the modeled modes approach the data- extracted modes Simulations are performed to examine the robustness and practicality of the mode extraction and inversion techniques. Experimental data measured in the Hudson Canyon Area of the New Jersey Shelf are analyzed, and modes are successfully extracted at the frequencies of a towed source. Modes are also extracted from ambient noise recorded on the VLA during the experiment. Using data-extracted modes, inverted values of the water depth, the thickness of a thin first sediment layer, and the compressional sound speed at the top of the first layer are found to be in good agreement with historical values. The density, attenuation, and properties of the second layer are not well determined because the inversion method is only able to obtain reliable values for the parameters that influence the mode shapes in the water column.

  3. Normal modes of prion proteins: from native to infectious particle.

    PubMed

    Samson, Abraham O; Levitt, Michael

    2011-03-29

    Prion proteins (PrP) are the infectious agent in transmissible spongiform encephalopathies (i.e., mad cow disease). To be infectious, prion proteins must undergo a conformational change involving a decrease in α-helical content along with an increase in β-strand content. This conformational change was evaluated by means of elastic normal modes. Elastic normal modes show a diminution of two α-helices by one and two residues, as well as an extension of two β-strands by three residues each, which could instigate the conformational change. The conformational change occurs in a region that is compatible with immunological studies, and it is observed more frequently in mutant prions that are prone to conversion than in wild-type prions because of differences in their starting structures, which are amplified through normal modes. These findings are valuable for our comprehension of the conversion mechanism associated with the conformational change in prion proteins. PMID:21338080

  4. Identification of nonlinear boundary effects using nonlinear normal modes

    NASA Astrophysics Data System (ADS)

    Ahmadian, Hamid; Zamani, Arash

    2009-08-01

    Local nonlinear effects due to micro-slip/slap introduced in boundaries of structures have dominant influence on their lower modal model. This paper studies these effects by experimentally observing the behavior of a clamped-free beam structure with local nonlinearities due to micro-slip at the clamped end. The structure is excited near one of its resonance frequencies and recorded responses are employed to identify the nonlinear effects at the boundary. The nonlinear response of structure is defined using an amplitude-dependent nonlinear normal mode identified from measured responses. A new method for reconstructing nonlinear normal mode is represented in this paper by relating the nonlinear normal mode to the clamped end displacement-dependent stiffness parameters using an eigensensitivity analysis. Solution of obtained equations results equivalent stiffness models at different vibration amplitudes and the corresponding nonlinear normal mode is identified. The approach results nonlinear modes with efficient capabilities in predicting dynamical behavior of the structure at different loading conditions. To evaluate the efficiency of the identified model, the structure is excited at higher excitation load levels than those employed in identification procedures and the observed responses are compared with the predictions of the model at the corresponding input force levels. The predictions are in good agreement with the observed behavior indicating success of identification procedure in capturing the physical merits involve in the boundary local nonlinearities.

  5. Mean flow generation mechanism by inertial waves and normal modes

    NASA Astrophysics Data System (ADS)

    Will, Andreas; Ghasemi, Abouzar

    2016-04-01

    The mean flow generation mechanism by nonlinearity of the inertial normal modes and inertial wave beams in a rotating annular cavity with longitudinally librating walls in stable regime is discussed. Inertial normal modes (standing waves) are excited when libration frequency matches eigenfrequencies of the system. Inertial wave beams are produced by Ekman pumping and suction in a rotating cylinder and form periodic orbits or periodic ray trajectories at selected frequencies. Inertial wave beams emerge as concentrated shear layers in a librating annular cavity, while normal modes appear as global recirculation cells. Both (inertial wave beam and mode) are helical and thus intrinsically non-linear flow structures. No second mode or wave is necessary for non-linearity. We considered the low order normal modes (1,1), (2,1) and (2,2) which are expected to be excited in the planetary objects and investigate the mean flow generation mechanism using two independent solutions: 1) analytical solution (Borcia 2012) and 2) the wave component of the flow (ω0 component) obtained from the direct numerical simulation (DNS). It is well known that a retrograde bulk mean flow is generated by the Ekman boundary layer and E1/4-Stewartson layer close to the outer cylinder side wall due to libration. At and around the normal mode resonant frequencies we found additionally a prograde azimuthal mean flow (Inertial Normal Mode Mean Flow: INMMF) in the bulk of the fluid. The fluid in the bulk is in geostrophic balance in the absence of the inertial normal modes. However, when INMMF is excited, we found that the geostrophic balance does not hold in the region occupied by INMMF. We hypothesize that INMMF is generated by the nonlinearity of the normal modes or by second order effects. Expanding the velocity {V}(u_r,u_θ,u_z) and pressure (p) in a power series in ɛ (libration amplitude), the Navier-Stokes equations are segregated into the linear and nonlinear parts at orders ɛ1 and ɛ^2

  6. Nonlinear normal modes modal interactions and isolated resonance curves

    SciTech Connect

    Kuether, Robert J.; Renson, L.; Detroux, T.; Grappasonni, C.; Kerschen, G.; Allen, M. S.

    2015-05-21

    The objective of the present study is to explore the connection between the nonlinear normal modes of an undamped and unforced nonlinear system and the isolated resonance curves that may appear in the damped response of the forced system. To this end, an energy balance technique is used to predict the amplitude of the harmonic forcing that is necessary to excite a specific nonlinear normal mode. A cantilever beam with a nonlinear spring at its tip serves to illustrate the developments. Furthermore, the practical implications of isolated resonance curves are also discussed by computing the beam response to sine sweep excitations of increasing amplitudes.

  7. Nonlinear normal modes modal interactions and isolated resonance curves

    DOE PAGES

    Kuether, Robert J.; Renson, L.; Detroux, T.; Grappasonni, C.; Kerschen, G.; Allen, M. S.

    2015-05-21

    The objective of the present study is to explore the connection between the nonlinear normal modes of an undamped and unforced nonlinear system and the isolated resonance curves that may appear in the damped response of the forced system. To this end, an energy balance technique is used to predict the amplitude of the harmonic forcing that is necessary to excite a specific nonlinear normal mode. A cantilever beam with a nonlinear spring at its tip serves to illustrate the developments. Furthermore, the practical implications of isolated resonance curves are also discussed by computing the beam response to sine sweepmore » excitations of increasing amplitudes.« less

  8. Bridging between NMA and Elastic Network Models: Preserving All-Atom Accuracy in Coarse-Grained Models

    PubMed Central

    Na, Hyuntae; Jernigan, Robert L.; Song, Guang

    2015-01-01

    Dynamics can provide deep insights into the functional mechanisms of proteins and protein complexes. For large protein complexes such as GroEL/GroES with more than 8,000 residues, obtaining a fine-grained all-atom description of its normal mode motions can be computationally prohibitive and is often unnecessary. For this reason, coarse-grained models have been used successfully. However, most existing coarse-grained models use extremely simple potentials to represent the interactions within the coarse-grained structures and as a result, the dynamics obtained for the coarse-grained structures may not always be fully realistic. There is a gap between the quality of the dynamics of the coarse-grained structures given by all-atom models and that by coarse-grained models. In this work, we resolve an important question in protein dynamics computations—how can we efficiently construct coarse-grained models whose description of the dynamics of the coarse-grained structures remains as accurate as that given by all-atom models? Our method takes advantage of the sparseness of the Hessian matrix and achieves a high efficiency with a novel iterative matrix projection approach. The result is highly significant since it can provide descriptions of normal mode motions at an all-atom level of accuracy even for the largest biomolecular complexes. The application of our method to GroEL/GroES offers new insights into the mechanism of this biologically important chaperonin, such as that the conformational transitions of this protein complex in its functional cycle are even more strongly connected to the first few lowest frequency modes than with other coarse-grained models. PMID:26473491

  9. Bridging between NMA and Elastic Network Models: Preserving All-Atom Accuracy in Coarse-Grained Models.

    PubMed

    Na, Hyuntae; Jernigan, Robert L; Song, Guang

    2015-10-01

    Dynamics can provide deep insights into the functional mechanisms of proteins and protein complexes. For large protein complexes such as GroEL/GroES with more than 8,000 residues, obtaining a fine-grained all-atom description of its normal mode motions can be computationally prohibitive and is often unnecessary. For this reason, coarse-grained models have been used successfully. However, most existing coarse-grained models use extremely simple potentials to represent the interactions within the coarse-grained structures and as a result, the dynamics obtained for the coarse-grained structures may not always be fully realistic. There is a gap between the quality of the dynamics of the coarse-grained structures given by all-atom models and that by coarse-grained models. In this work, we resolve an important question in protein dynamics computations--how can we efficiently construct coarse-grained models whose description of the dynamics of the coarse-grained structures remains as accurate as that given by all-atom models? Our method takes advantage of the sparseness of the Hessian matrix and achieves a high efficiency with a novel iterative matrix projection approach. The result is highly significant since it can provide descriptions of normal mode motions at an all-atom level of accuracy even for the largest biomolecular complexes. The application of our method to GroEL/GroES offers new insights into the mechanism of this biologically important chaperonin, such as that the conformational transitions of this protein complex in its functional cycle are even more strongly connected to the first few lowest frequency modes than with other coarse-grained models.

  10. Modelling secondary microseismic noise by normal mode summation

    NASA Astrophysics Data System (ADS)

    Gualtieri, L.; Stutzmann, E.; Capdeville, Y.; Ardhuin, F.; Schimmel, M.; Mangeney, A.; Morelli, A.

    2013-06-01

    Secondary microseisms recorded by seismic stations are generated in the ocean by the interaction of ocean gravity waves. We present here the theory for modelling secondary microseismic noise by normal mode summation. We show that the noise sources can be modelled by vertical forces and how to derive them from a realistic ocean wave model. We then show how to compute bathymetry excitation effect in a realistic earth model by using normal modes and a comparison with Longuet-Higgins approach. The strongest excitation areas in the oceans depends on the bathymetry and period and are different for each seismic mode. Seismic noise is then modelled by normal mode summation considering varying bathymetry. We derive an attenuation model that enables to fit well the vertical component spectra whatever the station location. We show that the fundamental mode of Rayleigh waves is the dominant signal in seismic noise. There is a discrepancy between real and synthetic spectra on the horizontal components that enables to estimate the amount of Love waves for which a different source mechanism is needed. Finally, we investigate noise generated in all the oceans around Africa and show that most of noise recorded in Algeria (TAM station) is generated in the Northern Atlantic and that there is a seasonal variability of the contribution of each ocean and sea.

  11. User's manual for the coupled mode version of the normal modes rotor aeroelastic analysis computer program

    NASA Technical Reports Server (NTRS)

    Bergquist, R. R.; Carlson, R. G.; Landgrebe, A. J.; Egolf, T. A.

    1974-01-01

    This User's Manual was prepared to provide the engineer with the information required to run the coupled mode version of the Normal Modes Rotor Aeroelastic Analysis Computer Program. The manual provides a full set of instructions for running the program, including calculation of blade modes, calculations of variable induced velocity distribution and the calculation of the time history of the response for either a single blade or a complete rotor with an airframe (the latter with constant inflow).

  12. Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining.

    PubMed

    Ghysels, An; Miller, Benjamin T; Pickard, Frank C; Brooks, Bernard R

    2012-10-30

    Dimension reduction is often necessary when attempting to reach longer length and time scales in molecular simulations. It is realized by constraining degrees of freedom or by coarse-graining the system. When evaluating the accuracy of a dimensional reduction, there is a practical challenge: the models yield vectors with different lengths, making a comparison by calculating their dot product impossible. This article investigates mapping procedures for normal mode analysis. We first review a horizontal mapping procedure for the reduced Hessian techniques, which projects out degrees of freedom. We then design a vertical mapping procedure for the "implosion" of the all-atom (AA) Hessian to a coarse-grained scale that is based upon vibrational subsystem analysis. This latter method derives both effective force constants and an effective kinetic tensor. Next, a series of metrics is presented for comparison across different scales, where special attention is given to proper mass-weighting. The dimension-dependent metrics, which require prior mapping for proper evaluation, are frequencies, overlap of normal mode vectors, probability similarity, Hessian similarity, collectivity of modes, and thermal fluctuations. The dimension-independent metrics are shape derivatives, elastic modulus, vibrational free energy differences, heat capacity, and projection on a predefined basis set. The power of these metrics to distinguish between reasonable and unreasonable models is tested on a toy alpha helix system and a globular protein; both are represented at several scales: the AA scale, a Gō-like model, a canonical elastic network model, and a network model with intentionally unphysical force constants.

  13. S-Wave Normal Mode Propagation in Aluminum Cylinders

    USGS Publications Warehouse

    Lee, Myung W.; Waite, William F.

    2010-01-01

    Large amplitude waveform features have been identified in pulse-transmission shear-wave measurements through cylinders that are long relative to the acoustic wavelength. The arrival times and amplitudes of these features do not follow the predicted behavior of well-known bar waves, but instead they appear to propagate with group velocities that increase as the waveform feature's dominant frequency increases. To identify these anomalous features, the wave equation is solved in a cylindrical coordinate system using an infinitely long cylinder with a free surface boundary condition. The solution indicates that large amplitude normal-mode propagations exist. Using the high-frequency approximation of the Bessel function, an approximate dispersion relation is derived. The predicted amplitude and group velocities using the approximate dispersion relation qualitatively agree with measured values at high frequencies, but the exact dispersion relation should be used to analyze normal modes for full ranges of frequency of interest, particularly at lower frequencies.

  14. A High Resolution Normal Mode Solution of Japan Sea

    NASA Astrophysics Data System (ADS)

    Wu, Y.; Satake, K.

    2014-12-01

    Normal mode calculation of a semi-closed or completely closed bay or ocean basin helps us to understand the oscillation characteristics including those excited by incoming tsunamis. In addition, tsunami propagation can be synthesized by superposition of normal modes. Japan Sea is an almost closed ocean basin where many large tsunamigenic earthquakes occurred (fig. 1). Satake and Shimazaki (1988) calculated the normal modes using a 20km grid (~10' or about 2,000 ocean grids), compared the observed and calculated normal modes from the 1964 Niigata and 1983 Japan Sea earthquakes, and discussed the their different excitation characteristics . Because of development of computer and numerical computation techniques, it is worthwhile to revisit this problem. Starting from Laplace's tidal equations and ignoring the rotation of the earth, Loomis (1975) discretized the problem into the eigenvalue problem of a symmetric sparse matrix, which was solved by Householder transformations. This method is used by Satake and Shimazaki (1988) for Japan Sea and Aida (1996) for Tokyo Bay. However, this method needs O(n^3) operation in time and O(n^2) in memory (n is the total number of water grid. e.g., for Japan Sea in 30 sec grid, n~10^6), which would require a super computer.To overcome this disadvantage, we first introduce a recent iteration method called Implicitly Restarted Arnoldi Method (Lehoucq et al., 1997), which itself speeds up the calculation a bit. Then after we develop a sparse version of matrix storage and multiplication, the operation count in time and memory reduced dramatically to O(n^1.5) (including about 0.5 for iteration process) and O(n) respectively, utilizing the special property of the matrix and the iteration method. This means any current computer can easily solve a large eigenvalue problem. Earthquakes.png

  15. Zero Sound Mode in Normal Liquid {sup 3}He

    SciTech Connect

    Albergamo, F.; Verbeni, R.; Huotari, S.; Vanko, G.; Monaco, G.

    2007-11-16

    Inelastic x-ray scattering has been utilized to study the elementary excitations of normal liquid {sup 3}He at the temperature T=1.10{+-}0.05 K and saturated vapor pressure in the wave vector range 0.15{<=}Q{<=}3.15 A{sup -1}. The present data provide direct information on the zero-sound mode in the mesoscopic wave vector range where it was expected to decay into particle-hole excitations. The obtained results show no evidence of such a decay: the zero-sound mode remains well defined in the whole explored wave number range, thus witnessing a continuous transition of the atom dynamics from the collective to the single particle regime similarly to what is usually found in simple liquids.

  16. REACH Coarse-Grained Normal Mode Analysis of Protein Dimer Interaction Dynamics

    PubMed Central

    Moritsugu, Kei; Kurkal-Siebert, Vandana; Smith, Jeremy C.

    2009-01-01

    Abstract The REACH (realistic extension algorithm via covariance Hessian) coarse-grained biomolecular simulation method is a self-consistent multiscale approach directly mapping atomistic molecular dynamics simulation results onto a residue-scale model. Here, REACH is applied to calculate the dynamics of protein-protein interactions. The intra- and intermolecular fluctuations and the intermolecular vibrational densities of states derived from atomistic molecular dynamics are well reproduced by the REACH normal modes. The phonon dispersion relations derived from the REACH lattice dynamics model of crystalline ribonuclease A are also in satisfactory agreement with the corresponding all-atom results. The REACH model demonstrates that increasing dimer interaction strength decreases the translational and rotational intermolecular vibrational amplitudes, while their vibrational frequencies are relatively unaffected. A comparative study of functionally interacting biological dimers with crystal dimers, which are formed artificially via crystallization, reveals a relation between their static structures and the interprotein dynamics: i.e., the consequence of the extensive interfaces of biological dimers is reduction of the intermonomer translational and rotational amplitudes, but not the frequencies. PMID:19686664

  17. Modeling secondary microseismic noise by normal mode summation

    NASA Astrophysics Data System (ADS)

    Gualtieri, Lucia; Stutzmann, Eleonore; Capdeville, Yann; Ardhuin, Fabrice; Schimmel, Martin; Mangenay, Anne; Morelli, Andrea

    2013-04-01

    Seismic noise is the continuous oscillation of the ground recorded by seismic stations in the period band 5-20s. In particular, secondary microseisms occur in the period band 5-12s and are generated in the ocean by the interaction of ocean gravity waves. We present the theory for modeling secondary microseismic noise by normal mode summation. We show that the noise sources can be modeled by vertical forces and how to derive them from a realistic ocean wave model. During the computation we take into account the bathymetry. We show how to compute bathymetry excitation effect in a realistic Earth model using normal modes and a comparison with Longuet-Higgins (1950) approach. The strongest excitation areas in the oceans depends on the bathymetry and period and are different for each seismic mode. We derive an attenuation model than enables to fit well the vertical component spectra whatever the station location. We show that the fundamental mode of Rayleigh wave is the dominant signal in seismic noise and it is sufficient to reproduce the main features of noise spectra amplitude. We also model horizontal components. There is a discrepancy between real and synthetic spectra on the horizontal components that enables to estimate the amount of Love waves for which a different source mechanism is needed. Finally, we investigate noise generated in all the oceans around Africa and show that most of noise recorded in Algeria (TAM station) is generated in the Northern Atlantic and that there is a seasonal variability of the contribution of each ocean and sea. Moreover, we also show that the Mediterranean Sea contributes significantly to the short period noise in winter.

  18. The normal modes of lattice vibrations of ice XI

    PubMed Central

    Zhang, Peng; Wang, Zhe; Lu, Ying-Bo; Ding, Zheng-Wen

    2016-01-01

    The vibrational spectrum of ice XI at thermal wavelengths using the CASTEP code, a first-principles simulation method, is investigated. A dual-track approach is constructed to verify the validity for the computational phonon spectrum: collate the simulated spectrum with inelastic neutron scattering experiments and assign the photon scattering peaks according to the calculated normal vibration frequencies. The 33 optical normal vibrations at the Brillouin center are illustrated definitely from the ab initio outcomes. The depolarizing field effect of the hydrogen bond vibrations at frequencies of 229 cm−1 and 310 cm−1 is found to agree well with the LST relationship. It is a convincing evidence to manifest the LO-TO splitting of hydrogen bonds in ice crystal. We attribute the two hydrogen bond peaks to the depolarization effect and apply this viewpoint to ordinary ice phase, ice Ih, which is difficult to analyse their vibration modes due to proton disorder. PMID:27375199

  19. The normal modes of lattice vibrations of ice XI

    NASA Astrophysics Data System (ADS)

    Zhang, Peng; Wang, Zhe; Lu, Ying-Bo; Ding, Zheng-Wen

    2016-07-01

    The vibrational spectrum of ice XI at thermal wavelengths using the CASTEP code, a first-principles simulation method, is investigated. A dual-track approach is constructed to verify the validity for the computational phonon spectrum: collate the simulated spectrum with inelastic neutron scattering experiments and assign the photon scattering peaks according to the calculated normal vibration frequencies. The 33 optical normal vibrations at the Brillouin center are illustrated definitely from the ab initio outcomes. The depolarizing field effect of the hydrogen bond vibrations at frequencies of 229 cm‑1 and 310 cm‑1 is found to agree well with the LST relationship. It is a convincing evidence to manifest the LO-TO splitting of hydrogen bonds in ice crystal. We attribute the two hydrogen bond peaks to the depolarization effect and apply this viewpoint to ordinary ice phase, ice Ih, which is difficult to analyse their vibration modes due to proton disorder.

  20. An instantaneous normal mode description of relaxation in supercooled liquids

    NASA Astrophysics Data System (ADS)

    Keyes, T.; Vijayadamodar, G. V.; Zurcher, U.

    1997-03-01

    Relaxation in supercooled liquids is formulated from the instantaneous normal modes (INM) point of view. The frequency and temperature dependence of the unstable, imaginary frequency lobe of the INM density of states, <ρu(ω,T)> (for simplicity we write ω instead of iω), is investigated and characterized over a broad temperature range, 10⩾T⩾0.42, in the unit density Lennard-Jones liquid. INM theories of diffusion invoke Im-ω modes descriptive of barrier crossing, but not all imaginary frequency modes fall into this category. There exists a cutoff frequency ωc such that modes with ω<ωc correspond to "shoulder potentials," whereas the potential profiles include barrier-crossing double wells for ω>ωc. Given that only modes with ω>ωc contribute to diffusion, the barrier crossing rate, ωh, and the self diffusion constant D, are shown to be proportional to the density of states evaluated at the cutoff frequency, <ρu(ωc,T)>. The density of states exhibits crossover behavior in its temperature dependence such that the exponential T-dependence of D(T) crosses over from Zwanzig-Bassler exp(-E2/T2) behavior at low T to Arrhenius exp(-E/T) behavior at high T; the exponential may be too weak to be observed, in which case D(T) is a power law. Based on the properties of LJ, a general INM description of strong and fragile liquids is presented, with a physical interpretation in terms of the "landscape" of the potential energy surface.

  1. Normal Modes in Rotation of Two/Three Layers Planets

    NASA Astrophysics Data System (ADS)

    Gusev, A.; Petrova, N.; Kitiashvili, I.

    2006-08-01

    In many theoretical investigations the normal modes of the linearized equations of rotation are computed, yielding both the periods and the eigenspaces of three librations. The modern view of internal structure of the planet takes into account a complex two- or three-layer model. For a planet with a solid inner core and a liquid outer core, there are four rotational normal modes. This numbers is reduced to two for a planet without inner core, and to one for a planet without liquid core. All types of modes are result of non-coincidence of rotation axes and of the main inertia moments of mantle, outer and inner core. For the Earth and the nearest planets - Mars and Moon - there is a wide spectrum of observations and theoretical speculations about parameters of the planet's deep interior. For instance, the most interesting data on dynamics and internal structure of the Moon are already accumulated as a result of the different observations and space experiments. The Japanese space experiments Lunar A, SELENE-missions, Luna Glob (Russia) planed for 2007 - 2012 years will contribute significantly to the information about the Moon: qualitative parameter Q, Love number k[2], core's radius R[c], core's density etc. In a case of free rotation of the two- or three-layer planet the two or four modes in its polar motion might be observed. The evaluations of the periods were made: periods of the Free Core Nutation (FCN) were obtained for Mercury (P[FCN] = 597 yrs) and first time for Venus (P[FCN] = 1534 yrs). For the Moon the period of Free Inner Core Nutation (FICN) P[FICN]= 515 - 634 yrs and the period of Inner Core Wobble (ICW) P[ICW]= 101 - 108 yrs were computed for different models of the lunar core. The main tendency of behavior of two new periods (P [FICN ]and P[ICW]) is preliminary revealed: a) the FICN-period decreases both with the increasing of the core's radius and of the thick of fluid shell; b) conversely, the ICW-period have the direct ratio to radius of a core

  2. [Raman, FTIR spectra and normal mode analysis of acetanilide].

    PubMed

    Liang, Hui-Qin; Tao, Ya-Ping; Han, Li-Gang; Han, Yun-Xia; Mo, Yu-Jun

    2012-10-01

    The Raman and FTIR spectra of acetanilide (ACN) were measured experimentally in the regions of 3 500-50 and 3 500-600 cm(-1) respectively. The equilibrium geometry and vibration frequencies of ACN were calculated based on density functional theory (DFT) method (B3LYP/6-311G(d, p)). The results showed that the theoretical calculation of molecular structure parameters are in good agreement with previous report and better than the ones calculated based on 6-31G(d), and the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis, and based on this, a detailed and accurate vibration frequency assignment of ACN was obtained. PMID:23285870

  3. Generalized theory of helicon waves. I. Normal modes

    SciTech Connect

    Chen, F.F.; Arnush, D.

    1997-09-01

    The theory of helicon waves is extended to include finite electron mass. This introduces an additional branch to the dispersion relation that is essentially an electron cyclotron or Trivelpiece{endash}Gould (TG) wave with a short radial wavelength. The effect of the TG wave is expected to be important only for low dc magnetic fields and long parallel wavelengths. The normal modes at low fields are mixtures of the TG wave and the usual helicon wave and depend on the nature of the boundaries. Computations show, however, that since the TG waves are damped near the surface of the plasma, the helicon wave at high fields is almost exactly the same as is found when the electron mass is neglected. {copyright} {ital 1997 American Institute of Physics.}

  4. Vibrational dynamics of vocal folds using nonlinear normal modes.

    PubMed

    Pinheiro, Alan P; Kerschen, Gaëtan

    2013-08-01

    Many previous works involving physical models, excised and in vivo larynges have pointed out nonlinear vibration in vocal folds during voice production. Moreover, theoretical studies involving mechanical modeling of these folds have tried to gain a profound understanding of the observed nonlinear phenomena. In this context, the present work uses the nonlinear normal mode theory to investigate the nonlinear modal behavior of 16 subjects using a two-mass mechanical modeling of the vocal folds. The free response of the conservative system at different energy levels is considered to assess the impact of the structural nonlinearity of the vocal fold tissues. The results show very interesting and complex nonlinear phenomena including frequency-energy dependence, subharmonic regimes and, in some cases, modal interactions, entrainment and bifurcations. PMID:23218815

  5. Hybrid Electron Microscopy Normal Mode Analysis graphical interface and protocol.

    PubMed

    Sorzano, Carlos Oscar S; de la Rosa-Trevín, José Miguel; Tama, Florence; Jonić, Slavica

    2014-11-01

    This article presents an integral graphical interface to the Hybrid Electron Microscopy Normal Mode Analysis (HEMNMA) approach that was developed for capturing continuous motions of large macromolecular complexes from single-particle EM images. HEMNMA was shown to be a good approach to analyze multiple conformations of a macromolecular complex but it could not be widely used in the EM field due to a lack of an integral interface. In particular, its use required switching among different software sources as well as selecting modes for image analysis was difficult without the graphical interface. The graphical interface was thus developed to simplify the practical use of HEMNMA. It is implemented in the open-source software package Xmipp 3.1 (http://xmipp.cnb.csic.es) and only a small part of it relies on MATLAB that is accessible through the main interface. Such integration provides the user with an easy way to perform the analysis of macromolecular dynamics and forms a direct connection to the single-particle reconstruction process. A step-by-step HEMNMA protocol with the graphical interface is given in full details in Supplementary material. The graphical interface will be useful to experimentalists who are interested in studies of continuous conformational changes of macromolecular complexes beyond the modeling of continuous heterogeneity in single particle reconstruction.

  6. Revealing short-period normal modes of the atmosphere

    NASA Astrophysics Data System (ADS)

    Shved, G. M.; Ermolenko, S. I.; Hoffmann, P.

    2015-09-01

    Barometer and seismometer measurements at Collm, Germany (51.3° N, 13.0° E) for all of 2002 are used to search for atmospheric normal modes (ANMs) in the frequency range 50-310 µHz. The measurements are spectrally analyzed using a 5-day window sliding along the 1-year series with a 1-day step. The subsequent analysis follows two procedures: (a) revealing features in the frequency distribution of the number of statistically significant spectral peaks in histograms built on the basis of these spectra and (b) calculating the multiplication spectra for the raw spectra. The two procedures yield the same result for the two instruments, i.e., reveal a periodicity in the clustering of atmospheric modes on the frequency axis with a period of ˜6 µHz. The fact that this period is close to 7 μHz, which is predicted by the crude theory of gravity—inertia ANMs [3] for their frequency distribution, suggests that ANMs are generated down to as small a period as ˜1 h.

  7. "Good Vibrations": A workshop on oscillations and normal modes

    NASA Astrophysics Data System (ADS)

    Barbieri, Sara; Carpineti, Marina; Giliberti, Marco; Rigon, Enrico; Stellato, Marco; Tamborini, Marina

    2016-05-01

    We describe some theatrical strategies adopted in a two hour workshop in order to show some meaningful experiments and the underlying useful ideas to describe a secondary school path on oscillations, that develops from harmonic motion to normal modes of oscillations, and makes extensive use of video analysis, data logging, slow motions and applet simulations. Theatre is an extremely useful tool to stimulate motivation starting from positive emotions. That is the reason why the theatrical approach to the presentation of physical themes has been explored by the group "Lo spettacolo della Fisica" (http://spettacolo.fisica.unimi.it) of the Physics Department of University of Milano for the last ten years (Carpineti et al., JCOM, 10 (2011) 1; Nuovo Cimento B, 121 (2006) 901) and has been inserted also in the European FP7 Project TEMI (Teaching Enquiry with Mysteries Incorporated, see http://teachingmysteries.eu/en) which involves 13 different partners coming from 11 European countries, among which the Italian (Milan) group. According to the TEMI guidelines, this workshop has a written script based on emotionally engaging activities of presenting mysteries to be solved while participants have been involved in nice experiments following the developed path.

  8. Comparative Investigation of Normal Modes and Molecular Dynamics of Hepatitis C NS5B Protein

    NASA Astrophysics Data System (ADS)

    Asafi, M. S.; Yildirim, A.; Tekpinar, M.

    2016-04-01

    Understanding dynamics of proteins has many practical implications in terms of finding a cure for many protein related diseases. Normal mode analysis and molecular dynamics methods are widely used physics-based computational methods for investigating dynamics of proteins. In this work, we studied dynamics of Hepatitis C NS5B protein with molecular dynamics and normal mode analysis. Principal components obtained from a 100 nanoseconds molecular dynamics simulation show good overlaps with normal modes calculated with a coarse-grained elastic network model. Coarse-grained normal mode analysis takes at least an order of magnitude shorter time. Encouraged by this good overlaps and short computation times, we analyzed further low frequency normal modes of Hepatitis C NS5B. Motion directions and average spatial fluctuations have been analyzed in detail. Finally, biological implications of these motions in drug design efforts against Hepatitis C infections have been elaborated.

  9. Black-hole normal modes: A WKB approach. IV. Kerr black holes

    NASA Astrophysics Data System (ADS)

    Seidel, Edward; Iyer, Sai

    1990-01-01

    Using the higher-order WKB method developed by Iyer and Will, we have computed the low-lying normal modes of Kerr black holes for both scalar and gravitational perturbations. For the gravitational modes, we compare our results to previously published numerical results. For some of these modes, we find agreement to within 1% for both the real and imaginary parts of the normal-mode frequency over a wide range of values for the rotation parameter a of the black hole. For other modes, good agreement is limited to lower values of a. The difficulties of the method for higher values of the rotation parameter are discussed.

  10. Prufer Transformations for the Normal Modes in Ocean Acoustics

    SciTech Connect

    Baggeroer, Arthur B.

    2010-09-06

    In 1926 Prufer introduced a method of transforming the second order Sturm-Liouville (SL) equation into two nonlinear first order differential equations for the phase oe and ''magnitude'', |oe{sup 2}+oe{sup 2}| for a Poincare phase space representation, (oe,oe). The useful property is the phase equation decouples from the magnitude one which leads to a nonlinear, two point boundary value problem for the eigenvalues, or SL numbers. The transformation has been used both theoretically, e.g. Atkinson, [1960] to prove certain properties of SL equations as well as numerically e.g Bailey [1978]. This paper examines the utility of the Prufer transformation in the context of numerical solutions for modes of the ocean acoustic wave equation. (Its use is certainly not well known in the ocean acoustics community.) Equations for the phase, oe, and natural logarithm of the ''magnitude'', ln(|oe{sup 2}+oe{sup 2}|) lead to same decoupling and a fast and efficient numerical solution with the SL eigenvalues mapping to the horizontal wavenubers. The Prufer transformation has stabilty problems for low order modes at high frequecies, so a numerically stable method of integrating the phase equation is derived. This seems to be the first time the these stability issues have been highlighted to provide a robust algorthim for the modes.

  11. Modeling protein conformational transitions by a combination of coarse-grained normal mode analysis and robotics-inspired methods

    PubMed Central

    2013-01-01

    Background Obtaining atomic-scale information about large-amplitude conformational transitions in proteins is a challenging problem for both experimental and computational methods. Such information is, however, important for understanding the mechanisms of interaction of many proteins. Methods This paper presents a computationally efficient approach, combining methods originating from robotics and computational biophysics, to model protein conformational transitions. The ability of normal mode analysis to predict directions of collective, large-amplitude motions is applied to bias the conformational exploration performed by a motion planning algorithm. To reduce the dimension of the problem, normal modes are computed for a coarse-grained elastic network model built on short fragments of three residues. Nevertheless, the validity of intermediate conformations is checked using the all-atom model, which is accurately reconstructed from the coarse-grained one using closed-form inverse kinematics. Results Tests on a set of ten proteins demonstrate the ability of the method to model conformational transitions of proteins within a few hours of computing time on a single processor. These results also show that the computing time scales linearly with the protein size, independently of the protein topology. Further experiments on adenylate kinase show that main features of the transition between the open and closed conformations of this protein are well captured in the computed path. Conclusions The proposed method enables the simulation of large-amplitude conformational transitions in proteins using very few computational resources. The resulting paths are a first approximation that can directly provide important information on the molecular mechanisms involved in the conformational transition. This approximation can be subsequently refined and analyzed using state-of-the-art energy models and molecular modeling methods. PMID:24564964

  12. High-overtone black-hole normal modes: A WKB contour-integral approach

    NASA Astrophysics Data System (ADS)

    Guinn, James Williams

    When black holes are perturbed by external sources, they oscillate, or ring, at discrete frequencies corresponding to a set of quasi-normal modes. Gravitational perturbations of the surrounding space-time, as well as 'test' perturbations of electromagnetic and scalar fields in a black hole background space-time, lead to normal modes. In all three cases, the perturbation equations can be reduced to a single Schroedinger-like equation in 1-D, which treats the three types of responses as mathematically equivalent to tunneling of quantum mechanical waves through a potential barrier. Normal modes correspond to tunneling transmission resonances. A high order Wentzel-Kramers-Brillouin (WKB) contour integral technique is shown to apply to the problem of black hole normal modes, first by studying tunneling and normal modes of a model potential barrier, the Poeschl-Teller potential, and then by comparing the contour integral technique with a method derived by Iyer and Will for tunneling near the peak of general potential barriers, which accurately describe low overtone black hole normal modes. The contour WKB technique is then applied to the high overtone normal modes. Results are compared to other techniques.

  13. Echoes from anharmonic normal modes in model glasses.

    PubMed

    Burton, Justin C; Nagel, Sidney R

    2016-03-01

    Glasses display a wide array of nonlinear acoustic phenomena at temperatures T ≲ 1 K. This behavior has traditionally been explained by an ensemble of weakly coupled, two-level tunneling states, a theory that is also used to describe the thermodynamic properties of glasses at low temperatures. One of the most striking acoustic signatures in this regime is the existence of phonon echoes, a feature that has been associated with two-level systems with the same formalism as spin echoes in NMR. Here we report the existence of a distinctly different type of acoustic echo in classical models of glassy materials. Our simulations consist of finite-ranged, repulsive spheres and also particles with attractive forces using Lennard-Jones interactions. We show that these echoes are due to anharmonic, weakly coupled vibrational modes and perhaps provide an alternative explanation for the phonon echoes observed in glasses at low temperatures. PMID:27078434

  14. Echoes from anharmonic normal modes in model glasses.

    PubMed

    Burton, Justin C; Nagel, Sidney R

    2016-03-01

    Glasses display a wide array of nonlinear acoustic phenomena at temperatures T ≲ 1 K. This behavior has traditionally been explained by an ensemble of weakly coupled, two-level tunneling states, a theory that is also used to describe the thermodynamic properties of glasses at low temperatures. One of the most striking acoustic signatures in this regime is the existence of phonon echoes, a feature that has been associated with two-level systems with the same formalism as spin echoes in NMR. Here we report the existence of a distinctly different type of acoustic echo in classical models of glassy materials. Our simulations consist of finite-ranged, repulsive spheres and also particles with attractive forces using Lennard-Jones interactions. We show that these echoes are due to anharmonic, weakly coupled vibrational modes and perhaps provide an alternative explanation for the phonon echoes observed in glasses at low temperatures.

  15. Electromagnetic fluctuations and normal modes of a drifting relativistic plasma

    SciTech Connect

    Ruyer, C.; Gremillet, L.; Bénisti, D.; Bonnaud, G.

    2013-11-15

    We present an exact calculation of the power spectrum of the electromagnetic fluctuations in a relativistic equilibrium plasma described by Maxwell-Jüttner distribution functions. We consider the cases of wave vectors parallel or normal to the plasma mean velocity. The relative contributions of the subluminal and supraluminal fluctuations are evaluated. Analytical expressions of the spatial fluctuation spectra are derived in each case. These theoretical results are compared to particle-in-cell simulations, showing a good reproduction of the subluminal fluctuation spectra.

  16. SwarmDock and the Use of Normal Modes in Protein-Protein Docking

    PubMed Central

    Moal, Iain H.; Bates, Paul A.

    2010-01-01

    Here is presented an investigation of the use of normal modes in protein-protein docking, both in theory and in practice. Upper limits of the ability of normal modes to capture the unbound to bound conformational change are calculated on a large test set, with particular focus on the binding interface, the subset of residues from which the binding energy is calculated. Further, the SwarmDock algorithm is presented, to demonstrate that the modelling of conformational change as a linear combination of normal modes is an effective method of modelling flexibility in protein-protein docking. PMID:21152290

  17. The effect of small-scale structure on normal mode frequencies and global inversions

    NASA Astrophysics Data System (ADS)

    Snieder, Roel; Beckers, Jos; Neele, Filip

    1991-01-01

    A model of all the subduction zones and spreading ridges of the earth's upper mantle is used for the purpose of computing normal-mode frequency shifts for an earth model that contains significant small-scale structure. The model is detailed, and a short outline of the employed scattering theory is given. The normal-mode frequency shifts are shown, and inversions for a global earth model using the synthetic normal-mode frequency shifts are presented. The earth model in this inversion is presented as a truncated series of spherical harmonics, and a comparison is made with the true projection of structure on the same low-order spherical harmonics.

  18. Microtubule Elasticity: Connecting All-Atom Simulations with Continuum Mechanics

    NASA Astrophysics Data System (ADS)

    Sept, David; Mackintosh, Fred C.

    2010-01-01

    The mechanical properties of microtubules have been extensively studied using a wide range of biophysical techniques, seeking to understand the mechanics of these cylindrical polymers. Here we develop a method for connecting all-atom molecular dynamics simulations with continuum mechanics and show how this can be applied to understand microtubule mechanics. Our coarse-graining technique applied to the microscopic simulation system yields consistent predictions for the Young’s modulus and persistence length of microtubules, while clearly demonstrating how binding of the drug Taxol decreases the stiffness of microtubules. The techniques we develop should be widely applicable to other macromolecular systems.

  19. An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.

    PubMed

    Sibaev, M; Crittenden, D L

    2016-06-01

    In this paper, we outline a general, scalable, and black-box approach for calculating high-order strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear coordinates with naturally limited mode-mode coupling, and then transforming between coordinate sets analytically. The optimal balance between accuracy and efficiency is achieved by transforming from 3 mode representation quartic force fields in curvilinear normal mode coordinates to 4 mode representation sextic force fields in rectilinear normal modes. Using this reduced mode-representation strategy introduces an error of only 1 cm(-1) in fundamental frequencies, on average, across a sizable test set of molecules. We demonstrate that if it is feasible to generate an initial semi-quartic force field in curvilinear normal mode coordinates from ab initio data, then the subsequent coordinate transformation procedure will be relatively fast with modest memory demands. This procedure facilitates solving the nuclear vibrational problem, as all required integrals can be evaluated analytically. Our coordinate transformation code is implemented within the extensible PyPES library program package, at http://sourceforge.net/projects/pypes-lib-ext/. PMID:27276945

  20. An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.

    PubMed

    Sibaev, M; Crittenden, D L

    2016-06-01

    In this paper, we outline a general, scalable, and black-box approach for calculating high-order strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear coordinates with naturally limited mode-mode coupling, and then transforming between coordinate sets analytically. The optimal balance between accuracy and efficiency is achieved by transforming from 3 mode representation quartic force fields in curvilinear normal mode coordinates to 4 mode representation sextic force fields in rectilinear normal modes. Using this reduced mode-representation strategy introduces an error of only 1 cm(-1) in fundamental frequencies, on average, across a sizable test set of molecules. We demonstrate that if it is feasible to generate an initial semi-quartic force field in curvilinear normal mode coordinates from ab initio data, then the subsequent coordinate transformation procedure will be relatively fast with modest memory demands. This procedure facilitates solving the nuclear vibrational problem, as all required integrals can be evaluated analytically. Our coordinate transformation code is implemented within the extensible PyPES library program package, at http://sourceforge.net/projects/pypes-lib-ext/.

  1. Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex.

    PubMed

    Téllez S, Claudio A; Costa, Anilton C; Mondragón, M A; Ferreira, Glaucio B; Versiane, O; Rangel, J L; Lima, G Müller; Martin, A A

    2016-12-01

    Theoretical and experimental bands have been assigned for the Fourier Transform Infrared and Raman spectra of the bis(diethyldithiocarbamate)Mn(II) complex, [Mn(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectra and band deconvolution analysis. The UV-vis experimental spectra were measured in acetonitrile solution, and the calculated electronic spectrum was obtained using the TD/B3LYP method with 6-311G(d, p) basis set for all atoms. Charge transfer bands and those d-d spin forbidden were assigned in the UV-vis spectrum. The natural bond orbital analysis was carried out using the DFT/B3LYP method and the Mn(II) hybridization leading to the planar geometry of the framework was discussed. Surface enhanced Raman scattering (SERS) was also performed. Mulliken charges of the normal modes were obtained and related to the SERS enhanced bands. PMID:27344520

  2. Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex.

    PubMed

    Téllez S, Claudio A; Costa, Anilton C; Mondragón, M A; Ferreira, Glaucio B; Versiane, O; Rangel, J L; Lima, G Müller; Martin, A A

    2016-12-01

    Theoretical and experimental bands have been assigned for the Fourier Transform Infrared and Raman spectra of the bis(diethyldithiocarbamate)Mn(II) complex, [Mn(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectra and band deconvolution analysis. The UV-vis experimental spectra were measured in acetonitrile solution, and the calculated electronic spectrum was obtained using the TD/B3LYP method with 6-311G(d, p) basis set for all atoms. Charge transfer bands and those d-d spin forbidden were assigned in the UV-vis spectrum. The natural bond orbital analysis was carried out using the DFT/B3LYP method and the Mn(II) hybridization leading to the planar geometry of the framework was discussed. Surface enhanced Raman scattering (SERS) was also performed. Mulliken charges of the normal modes were obtained and related to the SERS enhanced bands.

  3. FrOsT: A new generation of normal mode seismology

    NASA Astrophysics Data System (ADS)

    Valentine, Andrew; Al-Attar, David; Trampert, Jeannot; Woodhouse, John

    2015-04-01

    Normal mode seismology provides important constraints on earth structure, particularly at the largest spatial scales, and enables the imaging of density heterogeneities within the Earth. In addition, computational approaches built upon normal modes offer an efficient route towards obtaining synthetic seismograms and their sensitivity kernels (partial derivatives of the seismograms with respect to source or structural model parameters). At present, it is difficult to compute normal modes at frequencies higher than around 100 mHz, and'as far as we are aware'no publicly-released codes can perform complete calculations in 3D earth models. However, these are software limitations, rather than inherent problems with the normal modes framework. We are therefore developing the Free Oscillation Toolkit (FrOsT), a suite of software for normal mode seismology designed to enable calculations for arbitrary 3D earth models, and to arbitrarily high frequencies. All codes will be released on an open-source basis in due course. We demonstrate that improved radial integration and mode-counting techniques enable stable calculations at high frequency, and present initial benchmarks in 1D earth models. Through the use of the generalised spherical harmonic formalism, we show that it is straightforward to obtain strain and rotation seismograms, in addition to displacement fields, enabling a full range of data to be handled simultaneously. Finally, we provide an overview of expected future developments, including software to compute complete seismograms in 3D models through full mode coupling.

  4. Computational aspects of the nonlinear normal mode initialization of the GLAS 4th order GCM

    NASA Technical Reports Server (NTRS)

    Navon, I. M.; Bloom, S. C.; Takacs, L.

    1984-01-01

    Using the normal modes of the GLAS 4th Order Model, a Machenhauer nonlinear normal mode initialization (NLNMI) was carried out for the external vertical mode using the GLAS 4th Order shallow water equations model for an equivalent depth corresponding to that associated with the external vertical mode. A simple procedure was devised which was directed at identifying computational modes by following the rate of increase of BAL sub M, the partial (with respect to the zonal wavenumber m) sum of squares of the time change of the normal mode coefficients (for fixed vertical mode index) varying over the latitude index L of symmetric or antisymmetric gravity waves. A working algorithm is presented which speeds up the convergence of the iterative Machenhauer NLNMI. A 24 h integration using the NLNMI state was carried out using both Matsuno and leap-frog time-integration schemes; these runs were then compared to a 24 h integration starting from a non-initialized state. The maximal impact of the nonlinear normal mode initialization was found to occur 6-10 hours after the initial time.

  5. Investigation and Analysis of Current Writing Teaching Mode among English Majors in Normal Universities in China

    ERIC Educational Resources Information Center

    Zeng, Hang-li

    2010-01-01

    This paper has made an investigation on the current writing teaching mode among English majors in normal universities in China, by means of questionnaire, interview and class observation. The study finds out that the current writing teaching mode is not purely product approach or process approach. In fact, the two approaches to writing co-exist in…

  6. Position-independent normal-mode splitting in cavities filled with zero-index metamaterials.

    PubMed

    Jiang, Hai-Tao; Xu, Xiao-Hu; Wang, Zi-Li; Li, Yun-Hui; Yi, Yasha; Chen, Hong

    2012-03-12

    We study the normal-mode splitting when an oscillator is placed in a two-dimensional photonic crystal microcavity embedded with an impedance-matched or an impedance-mismatched zero-index medium (ZIM). Because of the (nearly) uniform localized fields in the ZIM, the normal-mode splitting remains (almost) invariant no matter where the oscillator is. When a split ring resonator is coupled to a transmission-line- based effective ZIM at various locations, nearly position-independent mode splitting is observed. PMID:22418516

  7. Flexural vibrations of a rectangular plate for the lower normal modes

    NASA Astrophysics Data System (ADS)

    Manzanares-Martínez, B.; Flores, J.; Gutiérrez, L.; Méndez-Sánchez, R. A.; Monsivais, G.; Morales, A.; Ramos-Mendieta, F.

    2010-11-01

    Theoretical and experimental results for flexural waves of a rectangular plate with free ends are obtained. Both the natural frequencies and mode shapes are analyzed for the lower normal modes. To take into account the boundary conditions, a plane wave expansion method is used to solve the thin plate theory also known as the 2D Kirchhoff-Love equation. The excitation and detection of the normal modes of the out-of-plane waves are performed using non-contact electromagnetic-acoustic transducers. We conclude that this experimental technique is highly reliable due to the good agreement between theory and experiment.

  8. An effective all-atom potential for proteins

    PubMed Central

    Irbäck, Anders; Mitternacht, Simon; Mohanty, Sandipan

    2009-01-01

    We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary structure. Results obtained using the final form of the potential are presented for all these peptides. The same model, with unchanged parameters, is furthermore applied to a heterodimeric coiled-coil system, a mixed α/β protein and a three-helix-bundle protein, with very good results. The computational efficiency of the potential makes it possible to investigate the free-energy landscape of these 49–67-residue systems with high statistical accuracy, using only modest computational resources by today's standards. PACS Codes: 87.14.E-, 87.15.A-, 87.15.Cc PMID:19356242

  9. Normal modes in an overmoded circular waveguide coated with lossy material

    NASA Technical Reports Server (NTRS)

    Lee, C. S.; Lee, S. W.; Chuang, S. L.

    1985-01-01

    The normal modes in an overmoded waveguide coated with a lossy material are analyzed, particularly for their attenuation properties as a function of coating material, layer thickness, and frequency. When the coating material is not too lossy, the low-order modes are highly attenuated even with a thin layer of coating. This coated guide serves as a mode suppressor of the low-order modes, which can be particularly useful for reducing the radar cross section (RCS) of a cavity structure such as a jet inlet. When the coating material is very lossy, low-order modes fall into two distinct groups: highly and lowly attenuated modes. However, as a/lambda (a = radius of the cylinder; lambda = the free-space wavelength) increases, the separation between these two groups becomes less distinctive. The attenuation constants of most of the low-order modes become small, and decrease as a function of lambda sup 2/a sup 3.

  10. A Study of Saturn's Normal Mode Oscillations and Their Forcing of Density Waves in the Rings

    NASA Astrophysics Data System (ADS)

    Friedson, Andrew James; Cao, Lyra

    2016-10-01

    Analysis of Cassini Visual and Infrared Mapping Spectrometer (VIMS) ring occultation profiles has revealed the presence of spiral density waves in Saturn's C ring that are consistent with being driven by gravitational perturbations associated with normal-mode oscillations of the planet [1]. These waves allow the C ring to serve as a sort of seismometer, since their pattern speeds (i.e., azimuthal phase speeds) can in principle be mapped onto the frequencies of the predominant normal oscillations of the planet. The resonant mode frequencies in turn are sensitive to Saturn's internal structure and rotational state. Characterization of the normal modes responsible for the forcing holds the potential to supply important new constraints on Saturn's internal structure and rotation. We perform numerical calculations to determine the resonant frequencies of the normal modes of a uniformly rotating planet for various assumptions regarding its internal stratification and compare the implied pattern speeds to those of density waves observed in the C ring. A question of particular interest that we address is whether quasi-toroidal modes are responsible for exciting a mysterious class of slowly propagating density waves in the ring. We also explore the implications of avoided crossings between modes for explaining observed fine splitting in the pattern speeds of spiral density waves having the same number of spiral arms, and weigh the role that convective overstability may play in exciting large-scale quasi-toroidal modes in Saturn. [1] Hedman, M.M. and Nicholson, P.D. 2014. MNRAS 444, 1369.

  11. Normal modes of the world's oceans: A numerical investigation using Proudman functions

    NASA Technical Reports Server (NTRS)

    Sanchez, Braulio V.; Morrow, Dennis

    1993-01-01

    The numerical modeling of the normal modes of the global oceans is addressed. The results of such modeling could be expected to serve as a guide in the analysis of observations and measurements intended to detect these modes. The numerical computation of normal modes of the global oceans is a field in which several investigations have obtained results during the past 15 years. The results seem to be model-dependent to an unsatisfactory extent. Some modeling areas, such as higher resolution of the bathymetry, inclusion of self-attraction and loading, the role of the Arctic Ocean, and systematic testing by means of diagnostic models are addressed. The results show that the present state of the art is such that a final solution to the normal mode problem still lies in the future. The numerical experiments show where some of the difficulties are and give some insight as to how to proceed in the future.

  12. Vertical normal modes of human ears: Individual variation and frequency estimation from pinna anthropometry.

    PubMed

    Mokhtari, Parham; Takemoto, Hironori; Nishimura, Ryouichi; Kato, Hiroaki

    2016-08-01

    Beyond the first peak of head-related transfer functions or pinna-related transfer functions (PRTFs) human pinnae are known to have two normal modes with "vertical" resonance patterns, involving two or three pressure anti-nodes in cavum, cymba, and fossa. However, little is known about individual variations in these modes, and there is no established model for estimating their center-frequencies from anthropometry. Here, with geometries of 38 pinnae measured, PRTFs were calculated and vertical modes visualized by numerical simulation. Most pinnae were found to have both Cavum-Fossa and Cavum-Cymba modes, with opposite-phase anti-nodes in cavum and either fossa or cymba, respectively. Nevertheless in both modes, fossa involvement varied substantially across pinnae, dependent on scaphoid fossa depth and cymba shallowness. Linear regression models were evaluated in mode frequency estimation, with 3322 measures derived from 31 pinna landmarks. The Cavum-Fossa normal mode frequency was best estimated [correlation coefficient r = 0.89, mean absolute error (MAE) = 257 Hz or 4.4%] by the distance from canal entrance to helix rim, and cymba horizontal depth. The Cavum-Cymba normal mode frequency was best estimated (r = 0.92, MAE = 247 Hz or 3.2%) by the sagittal-plane distance from concha floor to cymba anterior wall, and cavum horizontal depth. PMID:27586714

  13. Comparative Study of Various Normal Mode Analysis Techniques Based on Partial Hessians

    PubMed Central

    GHYSELS, AN; VAN SPEYBROECK, VERONIQUE; PAUWELS, EWALD; CATAK, SARON; BROOKS, BERNARD R.; VAN NECK, DIMITRI; WAROQUIER, MICHEL

    2014-01-01

    Standard normal mode analysis becomes problematic for complex molecular systems, as a result of both the high computational cost and the excessive amount of information when the full Hessian matrix is used. Several partial Hessian methods have been proposed in the literature, yielding approximate normal modes. These methods aim at reducing the computational load and/or calculating only the relevant normal modes of interest in a specific application. Each method has its own (dis)advantages and application field but guidelines for the most suitable choice are lacking. We have investigated several partial Hessian methods, including the Partial Hessian Vibrational Analysis (PHVA), the Mobile Block Hessian (MBH), and the Vibrational Subsystem Analysis (VSA). In this article, we focus on the benefits and drawbacks of these methods, in terms of the reproduction of localized modes, collective modes, and the performance in partially optimized structures. We find that the PHVA is suitable for describing localized modes, that the MBH not only reproduces localized and global modes but also serves as an analysis tool of the spectrum, and that the VSA is mostly useful for the reproduction of the low frequency spectrum. These guidelines are illustrated with the reproduction of the localized amine-stretch, the spectrum of quinine and a bis-cinchona derivative, and the low frequency modes of the LAO binding protein. PMID:19813181

  14. Rossby normal modes in nonuniform background configurations. I Simple fields. II - Equinox and solstice conditions

    NASA Technical Reports Server (NTRS)

    Salby, M. L.

    1981-01-01

    An investigation is conducted regarding the influence of mean field variations on the realization of planetary normal modes, taking into account the mode response and structure in the presence of simple background nonuniformities. It is found that mean field variations have the combined effect of depressing, shifting, and broadening the characteristic response of Rossby normal modes. While nonuniformities in both the mean wind and temperature fields contribute to the reduction in peak response, the former are primarily responsible for translation and spectral broadening. An investigation is conducted to determine which modes may be realized in actual atmospheric configurations and which may be identified. For both the equinox and solstice configurations, response peaks corresponding to all of the first four modes of wavenumbers 1, 2, and 3 are readily visible above the noise.

  15. Instantaneous normal mode analysis of the vibrational relaxation of the amide I mode of alanine dipeptide in water

    NASA Astrophysics Data System (ADS)

    Farag, Marwa H.; Zúñiga, José; Requena, Alberto; Bastida, Adolfo

    2013-05-01

    Nonequilibrium Molecular Dynamics (MD) simulations coupled to instantaneous normal modes (INMs) analysis are used to study the vibrational relaxation of the acetyl and amino-end amide I modes of the alanine dipeptide (AlaD) molecule dissolved in water (D2O). The INMs are assigned in terms of the equilibrium normal modes using the Effective Atomic Min-Cost algorithm as adapted to make use of the outputs of standard MD packages, a method which is well suited for the description of flexible molecules. The relaxation energy curves of both amide I modes show multiexponential decays, in good agreement with the experimental findings. It is found that ˜85%-90% of the energy relaxes through intramolecular vibrational redistribution. The main relaxation pathways are also identified. The rate at which energy is transferred into the solvent is similar for the acetyl-end and amino-end amide I modes. The conformational changes occurring during relaxation are investigated, showing that the populations of the alpha and beta region conformers are altered by energy transfer in such a way that it takes 15 ps for the equilibrium conformational populations to be recovered after the initial excitation of the AlaD molecule.

  16. Extraction of acoustic normal mode depth functions using vertical line array data

    NASA Astrophysics Data System (ADS)

    Neilsen, Tracianne B.; Westwood, Evan K.

    2002-02-01

    A method for extracting the normal modes of acoustic propagation in the shallow ocean from sound recorded on a vertical line array (VLA) of hydrophones as a source travels nearby is presented. The mode extraction is accomplished by performing a singular value decomposition (SVD) of individual frequency components of the signal's temporally averaged, spatial cross-spectral density matrix. The SVD produces a matrix containing a mutually orthogonal set of basis functions, which are proportional to the depth-dependent normal modes, and a diagonal matrix containing the singular values, which are proportional to the modal source excitations and mode eigenvalues. The conditions under which the method is expected to work are found to be (1) sufficient depth sampling of the propagating modes by the VLA receivers; (2) sufficient source-VLA range sampling, and (3) sufficient range interval traversed by the source. The mode extraction method is applied to data from the Area Characterization Test II, conducted in September 1993 in the Hudson Canyon Area off the New Jersey coast. Modes are successfully extracted from cw tones recorded while (1) the source traveled along a range-independent track with constant bathymetry and (2) the source traveled up-slope with gradual changes in bathymetry. In addition, modes are successfully extracted at multiple frequencies from ambient noise.

  17. All-atom simulations of crowding effects on ubiquitin dynamics

    NASA Astrophysics Data System (ADS)

    Abriata, Luciano A.; Spiga, Enrico; Dal Peraro, Matteo

    2013-08-01

    It is well-known that crowded environments affect the stability of proteins, with strong biological and biotechnological implications; however, beyond this, crowding is also expected to affect the dynamic properties of proteins, an idea that is hard to probe experimentally. Here we report on a simulation study aimed at evaluating the effects of crowding on internal protein dynamics, based on fully all-atom descriptions of the protein, the solvent and the crowder. Our model system consists of ubiquitin, a protein whose dynamic features are closely related to its ability to bind to multiple partners, in a 325 g L-1 solution of glucose in water, a condition widely employed in in vitro studies of crowding effects. We observe a slight reduction in loop flexibility accompanied by a dramatic restriction of the conformational space explored in the timescale of the simulations (˜0.5 µs), indicating that crowding slows down collective motions and the rate of exploration of the conformational space. This effect is attributed to the extensive and long-lasting interactions observed between protein residues and glucose molecules throughout the entire protein surface. Potential implications of the observed effects are discussed.

  18. Isotope effect in normal-to-local transition of acetylene bending modes

    DOE PAGES

    Ma, Jianyi; Xu, Dingguo; Guo, Hua; Tyng, Vivian; Kellman, Michael E.

    2012-01-01

    The normal-to-local transition for the bending modes of acetylene is considered a prelude to its isomerization to vinylidene. Here, such a transition in fully deuterated acetylene is investigated using a full-dimensional quantum model. It is found that the local benders emerge at much lower energies and bending quantum numbers than in the hydrogen isotopomer HCCH. This is accompanied by a transition to a second kind of bending mode called counter-rotator, again at lower energies and quantum numbers than in HCCH. These transitions are also investigated using bifurcation analysis of two empirical spectroscopic fitting Hamiltonians for pure bending modes, which helpsmore » to understand the origin of the transitions semiclassically as branchings or bifurcations out of the trans and normal bend modes when the latter become dynamically unstable. The results of the quantum model and the empirical bifurcation analysis are in very good agreement.« less

  19. Earth's normal mode spectrum below 1mHz observed with a superconducting gravimeter

    NASA Astrophysics Data System (ADS)

    Raja-Halli, A.; Virtanen, H.; Ruotsalainen, H.

    2012-04-01

    We present new observations of the normal modes 0S2, 0T2, 2S1 and 0S3 observed with the GWR T020 superconducting gravimeter at Metsähovi, Finland. Superconducting gravimeter is well suited for observing the normal mode spectrum of the Earth, primarily due to the low noise levels at seismic bands. Especially in the frequencies below 1mHz, superconducting gravimeters can provide valuable information on the behavior of the modes and further about the Earth's internal structure. The superconducting gravimeter GWR no.T020 has been operating continuously at Metsähovi, since August 1994. We have studied the gravimeter data after larger than magnitude M=8.0 earthquakes, which have occurred between August 1994 and December 2011. A total of 20 M>8.0 earthquakes occurred during this time. In this study we will show the observational threshold level of the GWR T020 gravimeter for the modes 0S2, 2S1, 0S3 and 0T2, and examine the behaviour of these modes. The properties of these gravest normal modes are of great interest as they are a direct result of the Earth's density profile and hence help to constrain the Earth models. The mode 0S2 can be observed in all studied spectra. However, the amplitude of the mode is only slightly above the noise level of 0.01nm/s2 after the weakest earthquakes studied. After earthquakes with magnitudes M>8.4 the splitting of the mode 0S2 into five separate peaks can be clearly seen in the 240 hour spectrum as well as the splitting of the mode 0S3. Modes 2S1 and 0T2 are detected just above the noise level after M>8.8 earthquakes. The toroidal mode 0T2 is observable with gravimeters only due to coupling effects created by rotating Earth and hence is observable only after the most powerful earthquakes studied. In addition we will present a comparison of the observed normal mode frequencies to the theoretical frequencies of the Earth's models PREM and 1066A. The comparison shows slight differences between the theoretical and observed frequency.

  20. Evaluation of Geometrically Nonlinear Reduced Order Models with Nonlinear Normal Modes

    DOE PAGES

    Kuether, Robert J.; Deaner, Brandon J.; Hollkamp, Joseph J.; Allen, Matthew S.

    2015-09-15

    Several reduced-order modeling strategies have been developed to create low-order models of geometrically nonlinear structures from detailed finite element models, allowing one to compute the dynamic response of the structure at a dramatically reduced cost. But, the parameters of these reduced-order models are estimated by applying a series of static loads to the finite element model, and the quality of the reduced-order model can be highly sensitive to the amplitudes of the static load cases used and to the type/number of modes used in the basis. Our paper proposes to combine reduced-order modeling and numerical continuation to estimate the nonlinearmore » normal modes of geometrically nonlinear finite element models. Not only does this make it possible to compute the nonlinear normal modes far more quickly than existing approaches, but the nonlinear normal modes are also shown to be an excellent metric by which the quality of the reduced-order model can be assessed. Hence, the second contribution of this work is to demonstrate how nonlinear normal modes can be used as a metric by which nonlinear reduced-order models can be compared. Moreover, various reduced-order models with hardening nonlinearities are compared for two different structures to demonstrate these concepts: a clamped–clamped beam model, and a more complicated finite element model of an exhaust panel cover.« less

  1. Evaluation of Geometrically Nonlinear Reduced Order Models with Nonlinear Normal Modes

    SciTech Connect

    Kuether, Robert J.; Deaner, Brandon J.; Hollkamp, Joseph J.; Allen, Matthew S.

    2015-09-15

    Several reduced-order modeling strategies have been developed to create low-order models of geometrically nonlinear structures from detailed finite element models, allowing one to compute the dynamic response of the structure at a dramatically reduced cost. But, the parameters of these reduced-order models are estimated by applying a series of static loads to the finite element model, and the quality of the reduced-order model can be highly sensitive to the amplitudes of the static load cases used and to the type/number of modes used in the basis. Our paper proposes to combine reduced-order modeling and numerical continuation to estimate the nonlinear normal modes of geometrically nonlinear finite element models. Not only does this make it possible to compute the nonlinear normal modes far more quickly than existing approaches, but the nonlinear normal modes are also shown to be an excellent metric by which the quality of the reduced-order model can be assessed. Hence, the second contribution of this work is to demonstrate how nonlinear normal modes can be used as a metric by which nonlinear reduced-order models can be compared. Moreover, various reduced-order models with hardening nonlinearities are compared for two different structures to demonstrate these concepts: a clamped–clamped beam model, and a more complicated finite element model of an exhaust panel cover.

  2. Normal mode determination of perovskite crystal structures with octahedral rotations: theory and applications.

    PubMed

    Islam, Mohammad A; Rondinelli, James M; Spanier, Jonathan E

    2013-05-01

    Nuclear site analysis methods are used to enumerate the normal modes of ABX3 perovskite polymorphs with octahedral rotations. We provide the modes of the 14 subgroups of the cubic aristotype describing the Glazer octahedral tilt patterns, which are obtained from rotations of the BX6 octahedra with different sense and amplitude about high-symmetry axes. We tabulate all normal modes of each tilt system and specify the contribution of each atomic species to the mode displacement pattern, elucidating the physical meaning of the symmetry unique modes. We have systematically generated 705 schematic atomic displacement patterns for the normal modes of all 15 (14 rotated + 1 unrotated) Glazer tilt systems. We show through some illustrative examples how to use these tables to identify the octahedral rotations, symmetric breathing, and first-order Jahn-Teller anti-symmetric breathing distortions of the BX6 octahedra, and the associated Raman selection rules. We anticipate that these tables and schematics will be useful in understanding the lattice dynamics of bulk perovskites and could serve as a reference point in elucidating the atomic origins of a wide range of physical properties of synthetic perovskite thin films and superlattices. PMID:23567868

  3. Majorana modes and transport across junctions of superconductors and normal metals

    NASA Astrophysics Data System (ADS)

    Sen, Diptiman; Thakurathi, Manisha; Deb, Oindrila

    2015-03-01

    We study Majorana modes and transport in one-dimensional systems with junctions of p-wave superconductors (SCs) and normal metal (NM) leads. For a system with a SC lying between two NM leads, it is known that there is a Majorana mode at the junction between the SC and each NM. If an impurity is present or the p-wave pairing amplitude changes sign at some point in the superconductor, two additional Majorana modes appear near that point. We study the effects of all these modes on the normal and Cooper pair conductances. The main effect is to shift the conductance peaks away from zero bias due to hybridization between the Majoranas; the shift oscillates and also decays exponentially as the length of the SC is increased. Using bosonization and the renormalization group (RG) method, we study the effect of interactions between the electrons on the Majorana modes and the conductances. We then consider a system with a junction of three SC regions connected to NM leads. The junction is parameterized by a scattering matrix. Depending on the relative signs of the pairing amplitudes in the three SCs, there may be one or three Majorana modes at the junction. We study the effect of interactions on these modes using an RG analysis which is valid for weak interactions. We thank DST, India and CSIR, India for financial support.

  4. Photoelectron spectra of dihalomethyl anions: Testing the limits of normal mode analysis

    NASA Astrophysics Data System (ADS)

    Vogelhuber, Kristen M.; Wren, Scott W.; McCoy, Anne B.; Ervin, Kent M.; Lineberger, W. Carl

    2011-05-01

    We report the 364-nm negative ion photoelectron spectra of CHX2- and CDX2-, where X = Cl, Br, and I. The pyramidal dihalomethyl anions undergo a large geometry change upon electron photodetachment to become nearly planar, resulting in multiple extended vibrational progressions in the photoelectron spectra. The normal mode analysis that successfully models photoelectron spectra when geometry changes are modest is unable to reproduce qualitatively the experimental data using physically reasonable parameters. Specifically, the harmonic normal mode analysis using Cartesian displacement coordinates results in much more C-H stretch excitation than is observed, leading to a simulated photoelectron spectrum that is much broader than that which is seen experimentally. A (2 + 1)-dimensional anharmonic coupled-mode analysis much better reproduces the observed vibrational structure. We obtain an estimate of the adiabatic electron affinity of each dihalomethyl radical studied. The electron affinity of CHCl2 and CDCl2 is 1.3(2) eV, of CHBr2 and CDBr2 is 1.9(2) eV, and of CHI2 and CDI2 is 1.9(2) eV. Analysis of the experimental spectra illustrates the limits of the conventional normal mode approach and shows the type of analysis required for substantial geometry changes when multiple modes are active upon photodetachment.

  5. A phylogenetic analysis of normal modes evolution in enzymes and its relationship to enzyme function.

    PubMed

    Lai, Jason; Jin, Jing; Kubelka, Jan; Liberles, David A

    2012-09-21

    Since the dynamic nature of protein structures is essential for enzymatic function, it is expected that functional evolution can be inferred from the changes in protein dynamics. However, dynamics can also diverge neutrally with sequence substitution between enzymes without changes of function. In this study, a phylogenetic approach is implemented to explore the relationship between enzyme dynamics and function through evolutionary history. Protein dynamics are described by normal mode analysis based on a simplified harmonic potential force field applied to the reduced C(α) representation of the protein structure while enzymatic function is described by Enzyme Commission numbers. Similarity of the binding pocket dynamics at each branch of the protein family's phylogeny was analyzed in two ways: (1) explicitly by quantifying the normal mode overlap calculated for the reconstructed ancestral proteins at each end and (2) implicitly using a diffusion model to obtain the reconstructed lineage-specific changes in the normal modes. Both explicit and implicit ancestral reconstruction identified generally faster rates of change in dynamics compared with the expected change from neutral evolution at the branches of potential functional divergences for the α-amylase, D-isomer-specific 2-hydroxyacid dehydrogenase, and copper-containing amine oxidase protein families. Normal mode analysis added additional information over just comparing the RMSD of static structures. However, the branch-specific changes were not statistically significant compared to background function-independent neutral rates of change of dynamic properties and blind application of the analysis would not enable prediction of changes in enzyme specificity.

  6. Time-frequency characterization of nonlinear normal modes and challenges in nonlinearity identification of dynamical systems

    NASA Astrophysics Data System (ADS)

    Pai, P. Frank

    2011-10-01

    Presented here is a new time-frequency signal processing methodology based on Hilbert-Huang transform (HHT) and a new conjugate-pair decomposition (CPD) method for characterization of nonlinear normal modes and parametric identification of nonlinear multiple-degree-of-freedom dynamical systems. Different from short-time Fourier transform and wavelet transform, HHT uses the apparent time scales revealed by the signal's local maxima and minima to sequentially sift components of different time scales. Because HHT does not use pre-determined basis functions and function orthogonality for component extraction, it provides more accurate time-varying amplitudes and frequencies of extracted components for accurate estimation of system characteristics and nonlinearities. CPD uses adaptive local harmonics and function orthogonality to extract and track time-localized nonlinearity-distorted harmonics without the end effect that destroys the accuracy of HHT at the two data ends. For parametric identification, the method only needs to process one steady-state response (a free undamped modal vibration or a steady-state response to a harmonic excitation) and uses amplitude-dependent dynamic characteristics derived from perturbation analysis to determine the type and order of nonlinearity and system parameters. A nonlinear two-degree-of-freedom system is used to illustrate the concepts and characterization of nonlinear normal modes, vibration localization, and nonlinear modal coupling. Numerical simulations show that the proposed method can provide accurate time-frequency characterization of nonlinear normal modes and parametric identification of nonlinear dynamical systems. Moreover, results show that nonlinear modal coupling makes it impossible to decompose a general nonlinear response of a highly nonlinear system into nonlinear normal modes even if nonlinear normal modes exist in the system.

  7. The effect of truncating the normal mode coupling equations on synthetic spectra

    NASA Astrophysics Data System (ADS)

    Akbarashrafi, F.; Valentine, A. P.; Al-Attar, D.; Trampert, J.

    2015-12-01

    The free oscillations, or normal modes, of the Earth provide important constraints on the long-wavelength structure of our planet. Calculations using normal modes are also necessary if the effects of gravity are to be fully modeled in seismic waveforms, which becomes important at low frequencies. To implement these calculations, we typically initially compute the normal modes (eigenfunctions) of a spherically-symmetric model such as PREM. These form a complete set of basis functions, which may then be used to describe the seismic response of laterally heterogeneous models. This procedure is known as 'mode coupling'. In order to implement the calculation, it is necessary to select a finite subset of modes (invariably defined by a frequency range) to be considered. This truncation of the infinite-dimensional equations necessarily introduces an error into the results. Here, we consider the fundamental question: if we wish to calculate synthetic spectra in a given frequency range, how many modes must we couple for the resulting spectra to be sufficiently accurate? To investigate this question, we compute spectra in the 3D model S20RTS up to 2mHz, but allowing coupling with all modes up to 5mHz. We then explore how the spectra change as we reduce the upper frequency used in the coupling. We compare this to the effects introduced by altering the 3D density structure of the model. Clearly, if we wish to image Earth's density structure accurately, it is important that the truncation error is small compared to this signal.

  8. A simple and transferable all-atom/coarse-grained hybrid model to study membrane processes.

    PubMed

    Genheden, Samuel; Essex, Jonathan W

    2015-10-13

    We present an efficient all-atom/coarse-grained hybrid model and apply it to membrane processes. This model is an extension of the all-atom/ELBA model applied previously to processes in water. Here, we improve the efficiency of the model by implementing a multiple-time step integrator that allows the atoms and the coarse-grained beads to be propagated at different timesteps. Furthermore, we fine-tune the interaction between the atoms and the coarse-grained beads by computing the potential of mean force of amino acid side chain analogs along the membrane normal and comparing to atomistic simulations. The model was independently validated on the calculation of small-molecule partition coefficients. Finally, we apply the model to membrane peptides. We studied the tilt angle of the Walp23 and Kalp23 helices in two different model membranes and the stability of the glycophorin A dimer. The model is efficient, accurate, and straightforward to use, as it does not require any extra interaction particles, layers of atomistic solvent molecules or tabulated potentials, thus offering a novel, simple approach to study membrane processes. PMID:26574264

  9. A coupling model for quasi-normal modes of photonic resonators

    NASA Astrophysics Data System (ADS)

    Vial, Benjamin; Hao, Yang

    2016-11-01

    We develop a model for the coupling of quasi-normal modes in open photonic systems consisting of two resonators. By expressing the modes of the coupled system as a linear combination of the modes of the individual particles, we obtain a generalized eigenvalue problem involving small size dense matrices. We apply this technique to dielectric rod dimmer of rectangular cross section for transverse electric polarization in a two-dimensional setup. The results of our model show excellent agreement with full wave finite element simulations. We provide a convergence analysis, and a simplified model with a few modes to study the influence of the relative position of the two resonators. This model provides interesting physical insights on the coupling scheme at stake in such systems and pave the way for systematic and efficient design and optimization of resonances in more complicated systems, for applications including sensing, antennae and spectral filtering.

  10. M-mode echocardiography in normal children and adolescents: some new perspectives.

    PubMed

    Lester, L A; Sodt, P C; Hutcheon, N; Arcilla, R A

    1987-01-01

    Normal M-mode echocardiography values were determined using computer-assisted measurements of echocardiograms (ECHO) in 202 children and young adults 25 days to 23 years of age: 77 were female, and 125 were male and, reflecting the population served by our Center, 99 were black and 103 were white children. The values for left and right heart wall thicknesses and chamber sizes were graphically displayed as a function of body surface area, and with an illustration of the regression line and 2 standard deviation (SD) range of normal for each parameter. In addition, normal ECHO predicting equations for dimension and function parameters were derived using multiple linear regression analysis with age, height, weight, sex, race, and heart rate as independent variables. A comparison was made between the observed data and the data derived from the normal predicting equations for each of the parameters. Also, values obtained from these equations were compared to data generated from other published normal predicting equations. A description of the digitizer measurements, computer interfacing, and a sample ECHO report form utilizing the predicted normal ranges for each of the parameters is presented. We propose that quantitative M-mode echocardiographic reporting should be easily accessible to all pediatric cardiology laboratories.

  11. Linear perturbations of black holes: stability, quasi-normal modes and tails

    NASA Astrophysics Data System (ADS)

    Zhidenko, Alexander

    2009-03-01

    Black holes have their proper oscillations, which are called the quasi-normal modes. The proper oscillations of astrophysical black holes can be observed in the nearest future with the help of gravitational wave detectors. Quasi-normal modes are also very important in the context of testing of the stability of black objects, the anti-de Sitter/Conformal Field Theory (AdS/CFT) correspondence and in higher dimensional theories, such as the brane-world scenarios and string theory. This dissertation reviews a number of works, which provide a thorough study of the quasi-normal spectrum of a wide class of black holes in four and higher dimensions for fields of various spin and gravitational perturbations. We have studied numerically the dependance of the quasi-normal modes on a number of factors, such as the presence of the cosmological constant, the Gauss-Bonnet parameter or the aether in the space-time, the dependance of the spectrum on parameters of the black hole and fields under consideration. By the analysis of the quasi-normal spectrum, we have studied the stability of higher dimensional Reissner-Nordstrom-de Sitter black holes, Kaluza-Klein black holes with squashed horizons, Gauss-Bonnet black holes and black strings. Special attention is paid to the evolution of massive fields in the background of various black holes. We have considered their quasi-normal ringing and the late-time tails. In addition, we present two new numerical techniques: a generalisation of the Nollert improvement of the Frobenius method for higher dimensional problems and a qualitatively new method, which allows to calculate quasi-normal frequencies for black holes, which metrics are not known analytically.

  12. A combined coarse-grained and all-atom simulation of TRPV1 channel gating and heat activation

    PubMed Central

    Qin, Feng

    2015-01-01

    The transient receptor potential (TRP) channels act as key sensors of various chemical and physical stimuli in eukaryotic cells. Despite years of study, the molecular mechanisms of TRP channel activation remain unclear. To elucidate the structural, dynamic, and energetic basis of gating in TRPV1 (a founding member of the TRPV subfamily), we performed coarse-grained modeling and all-atom molecular dynamics (MD) simulation based on the recently solved high resolution structures of the open and closed form of TRPV1. Our coarse-grained normal mode analysis captures two key modes of collective motions involved in the TRPV1 gating transition, featuring a quaternary twist motion of the transmembrane domains (TMDs) relative to the intracellular domains (ICDs). Our transition pathway modeling predicts a sequence of structural movements that propagate from the ICDs to the TMDs via key interface domains (including the membrane proximal domain and the C-terminal domain), leading to sequential opening of the selectivity filter followed by the lower gate in the channel pore (confirmed by modeling conformational changes induced by the activation of ICDs). The above findings of coarse-grained modeling are robust to perturbation by lipids. Finally, our MD simulation of the ICD identifies key residues that contribute differently to the nonpolar energy of the open and closed state, and these residues are predicted to control the temperature sensitivity of TRPV1 gating. These computational predictions offer new insights to the mechanism for heat activation of TRPV1 gating, and will guide our future electrophysiology and mutagenesis studies. PMID:25918362

  13. Free and forced Rossby normal modes in a rectangular gulf of arbitrary orientation

    NASA Astrophysics Data System (ADS)

    Graef, Federico

    2016-09-01

    A free Rossby normal mode in a rectangular gulf of arbitrary orientation is constructed by considering the reflection of a Rossby mode in a channel at the head of the gulf. Therefore, it is the superposition of four Rossby waves in an otherwise unbounded ocean with the same frequency and wavenumbers perpendicular to the gulf axis whose difference is equal to 2mπ/W, where m is a positive integer and W the gulf's width. The lower (or higher) modes with small m (or large m) are oscillatory (evanescent) in the coordinate along the gulf; these are elucidated geometrically. However for oceanographically realistic parameter values, most of the modes are evanescent. When the gulf is forced at the mouth with a single Fourier component, the response is in general an infinite sum of modes that are needed to match the value of the streamfunction at the gulf's entrance. The dominant mode of the response is the resonant one, which corresponds to forcing with a frequency ω and wavenumber normal to the gulf axis η appropriate to a gulf mode: η =- β sin α/(2ω) ± Mπ/W, where α is the angle between the gulf's axis and the eastern direction (+ve clockwise) and M the resonant's mode number. For zonal gulfs ω drops out of the resonance condition. For the special cases η = 0 in which the free surface goes up and down at the mouth with no flow through it, or a flow with a sinusoidal profile, resonant modes can get excited for very specific frequencies (only for non-zonal gulfs in the η = 0 case). The resonant mode is around the annual frequency for a wide range of gulf orientations α ∈ [40°, 130°] or α ∈ [220°, 310°] and gulf widths between 150 and 200 km; these include the Gulf of California and the Adriatic Sea. If η is imaginary, i.e. a flow with an exponential profile, there is no resonance. In general less modes get excited if the gulf is zonally oriented.

  14. Effects of normal mode loss in dielectric waveguide directional couplers and interferometers

    NASA Astrophysics Data System (ADS)

    Youngquist, R. C.; Stokes, L. F.; Shaw, H. J.

    1983-12-01

    Theoretical arguments and experimental evidence are presented to show that the two fundamental normal modes of a coupled waveguide structure have different attenuations in traversing such a structure. The effects of this phenomenon on evanescent wave directional counters and interferometers are derived. Parasitic effects in Mach-Zehnder and Sagnac interferometers utilizing directional couplers are described. An asymmetric output for the recently demonstrated all-single-mode fiber resonator is predicted and compared to experimental results. Some qualitative results are presented for integrated optic directional coupler switches.

  15. Allosteric transitions in biological nanomachines are described by robust normal modes of elastic networks.

    PubMed

    Zheng, Wenjun; Brooks, Bernard R; Thirumalai, D

    2009-04-01

    Allostery forms the basis of intra-molecular communications in various enzymes, however the underlying conformational changes are largely elusive. Recently, we have proposed to employ an elastic model based normal mode analysis to investigate the allosteric transitions in several molecular nanomachines (including myosin II, DNA polymerase and chaperonin GroEL). After combining with bioinformatics analysis of the evolutionary sequence variations, we have been able to identify the highly conserved and robust modes of collective motions that are capable of transmitting molecular signals over long distances.

  16. Fifth-order raman spectrum of an atomic liquid: simulation and instantaneous-normal-mode calculation

    PubMed

    Ma; Stratt

    2000-07-31

    Experimental artifacts and technical difficulties in carrying out theoretical calculations have consistently frustrated attempts to obtain the two-dimensional (5th-order) Raman spectrum of a liquid. We report here a new theoretical development: the first microscopic numerical simulation of the 5th-order Raman signal in a liquid. Comparison with an instantaneous-normal-mode treatment, a fully microscopic model which interprets liquid dynamics as arising from coherent harmonic modes, shows that the 5th-order spectrum reveals profound effects stemming from dynamical anharmonicity.

  17. Majorana modes and transport across junctions of superconductors and normal metals.

    PubMed

    Thakurathi, Manisha; Deb, Oindrila; Sen, Diptiman

    2015-07-15

    We study Majorana modes and transport in one-dimensional systems with a p-wave superconductor (SC) and normal metal leads. For a system with an SC lying between two leads, it is known that there is a Majorana mode at the junction between the SC and each lead. If the p-wave pairing Δ changes sign or if a strong impurity is present at some point inside the SC, two additional Majorana modes appear near that point. We study the effect of all these modes on the sub-gap conductance between the leads and the SC. We derive an analytical expression as a function of Δ and the length L of the SC for the energy shifts of the Majorana modes at the junctions due to hybridization between them; the shifts oscillate and decay exponentially as L is increased. The energy shifts exactly match the location of the peaks in the conductance. Using bosonization and the renormalization group method, we study the effect of interactions between the electrons on Δ and the strengths of an impurity inside the SC or the barriers between the SC and the leads; this in turn affects the Majorana modes and the conductance. Finally, we propose a novel experimental realization of these systems, in particular of a system where Δ changes sign at one point inside the SC. PMID:26086479

  18. Wave normal direction and spectral properties of whistler mode hiss observed on the DE 1 satellite

    NASA Technical Reports Server (NTRS)

    Sonwalkar, Vikas S.; Inan, Umran S.

    1988-01-01

    Hiss is represented by a field distribution function in order to investigate magnetospheric hiss as a spatially and temporally enduring phenomenon. The study takes into account the whistler mode relationships and the linear and spin motion of the satellite. Hiss signals received on September 23, 1983 by the DE-1 electric and magnetic field antennas are analyzed. A wave normal angle of 60 + or - 5 deg with respect to the local geomagnetic field is found near the geomagnetic equator, and wave normal directions from 30-80 deg with respect to the local geomagnetic field are found away from the equator.

  19. High-frequency Born synthetic seismograms based on coupled normal modes

    USGS Publications Warehouse

    Pollitz, F.

    2011-01-01

    High-frequency and full waveform synthetic seismograms on a 3-D laterally heterogeneous earth model are simulated using the theory of coupled normal modes. The set of coupled integral equations that describe the 3-D response are simplified into a set of uncoupled integral equations by using the Born approximation to calculate scattered wavefields and the pure-path approximation to modulate the phase of incident and scattered wavefields. This depends upon a decomposition of the aspherical structure into smooth and rough components. The uncoupled integral equations are discretized and solved in the frequency domain, and time domain results are obtained by inverse Fourier transform. Examples show the utility of the normal mode approach to synthesize the seismic wavefields resulting from interaction with a combination of rough and smooth structural heterogeneities. This approach is applied to an ~4 Hz shallow crustal wave propagation around the site of the San Andreas Fault Observatory at Depth (SAFOD). ?? The Author Geophysical Journal International ?? 2011 RAS.

  20. High-frequency Born synthetic seismograms based on coupled normal modes

    USGS Publications Warehouse

    Pollitz, Fred F.

    2011-01-01

    High-frequency and full waveform synthetic seismograms on a 3-D laterally heterogeneous earth model are simulated using the theory of coupled normal modes. The set of coupled integral equations that describe the 3-D response are simplified into a set of uncoupled integral equations by using the Born approximation to calculate scattered wavefields and the pure-path approximation to modulate the phase of incident and scattered wavefields. This depends upon a decomposition of the aspherical structure into smooth and rough components. The uncoupled integral equations are discretized and solved in the frequency domain, and time domain results are obtained by inverse Fourier transform. Examples show the utility of the normal mode approach to synthesize the seismic wavefields resulting from interaction with a combination of rough and smooth structural heterogeneities. This approach is applied to an ∼4 Hz shallow crustal wave propagation around the site of the San Andreas Fault Observatory at Depth (SAFOD).

  1. Comments on compressible effects on Alfven normal modes in nonuniform plasmas

    NASA Technical Reports Server (NTRS)

    Mok, Y.; Einaudi, G.

    1990-01-01

    The paper discusses the regime of validity of the theory of dissipative Alfven normal modes presented by Mok and Einaudi (1985) and Einaudi and Mok (1985), which was based on the incompressible closure of the system of ideal MHD equations. Some simple extensions of the earlier results to the compressible case are described. In addition, certain misunderstandings of this work, which have appeared in other papers, are clarified.

  2. A phylogenetic analysis of normal modes evolution in enzymes and its relationship to enzyme function

    PubMed Central

    Lai, Jason; Jin, Jing; Kubelka, Jan; Liberles, David A.

    2012-01-01

    Since the dynamic nature of protein structures is essential for enzymatic function, it is expected that the functional evolution can be inferred from the changes in the protein dynamics. However, dynamics can also diverge neutrally with sequence substitution between enzymes without changes of function. In this study, a phylogenetic approach is implemented to explore the relationship between enzyme dynamics and function through evolutionary history. Protein dynamics are described by normal mode analysis based on a simplified harmonic potential force field applied to the reduced Cα representation of the protein structure while enzymatic function is described by Enzyme Commission (EC) numbers. Similarity of the binding pocket dynamics at each branch of the protein family’s phylogeny was analyzed in two ways: 1) explicitly by quantifying the normal mode overlap calculated for the reconstructed ancestral proteins at each end and 2) implicitly using a diffusion model to obtain the reconstructed lineage-specific changes in the normal modes. Both explicit and implicit ancestral reconstruction identified generally faster rates of change in dynamics compared with the expected change from neutral evolution at the branches of potential functional divergences for the alpha-amylase, D-isomer specific 2-hydroxyacid dehydrogenase, and copper-containing amine oxidase protein families. Normal modes analysis added additional information over just comparing the RMSD of static structures. However, the branch-specific changes were not statistically significant compared to background function-independent neutral rates of change of dynamic properties and blind application of the analysis would not enable prediction of changes in enzyme specificity. PMID:22651983

  3. A brief study of quasi-normal modes in relativistic stars using algebraic computation

    SciTech Connect

    Campos, M. de

    2010-11-12

    The damped oscillations in relativistic stars generate gravitational waves that in the literature appear under the general denomination of quasi-normal modes. In this brief note we want offer some information about the use of algebraic computation to obtain the field equations and the perturbed version of them, in the context of general relativity theory, that is the framework to study gravitational waves in this work.

  4. Charge transfer mobility of naphthodithiophenediimide derivative: Normal-mode and bond length relaxation analysis

    NASA Astrophysics Data System (ADS)

    Liu, Xiaoyan; Liu, Yujuan; Zheng, Yujun

    2016-02-01

    In this letter, the charge transfer mobility of naphthalenediimide (NDTI) derivative is investigated. By employing the normal-mode analysis and bond length relaxation analysis, the influences of chemical elements on reorganization energies and intermolecular electronic couplings are investigated in NDTI derivative. The results show that the introduction of atom O would decrease reorganization energy in hole-hopping process and increase electronic coupling. This analysis encourages the molecular and material design in organic semiconductors.

  5. Pulse Shaping and Evolution in Normal-Dispersion Mode-Locked Fiber Lasers.

    PubMed

    Renninger, William H; Chong, Andy; Wise, Frank W

    2012-01-01

    Fiber lasers mode locked with large normal group-velocity dispersion have recently achieved femtosecond pulse durations with energies and peak powers at least an order of magnitude greater than those of prior approaches. Several new mode-locking regimes have been demonstrated, including self-similar pulse propagation in passive and active fibers, dissipative solitons, and a pulse evolution that avoids wave breaking at high peak power but has not been reproduced by theoretical treatment. Here, we illustrate the main features of these new pulse-shaping mechanisms through the results of numerical simulations that agree with experimental results. We describe the features that distinguish each new mode-locking state and explain how the interplay of basic processes in the fiber produces the balance of amplitude and phase evolutions needed for stable high-energy pulses. Dissipative processes such as spectral filtering play a major role in normal-dispersion mode locking. Understanding the different mechanisms allows us to compare and contrast them, as well as to categorize them to some extent.

  6. Pulse Shaping and Evolution in Normal-Dispersion Mode-Locked Fiber Lasers

    PubMed Central

    Renninger, William H.; Chong, Andy; Wise, Frank W.

    2012-01-01

    Fiber lasers mode locked with large normal group-velocity dispersion have recently achieved femtosecond pulse durations with energies and peak powers at least an order of magnitude greater than those of prior approaches. Several new mode-locking regimes have been demonstrated, including self-similar pulse propagation in passive and active fibers, dissipative solitons, and a pulse evolution that avoids wave breaking at high peak power but has not been reproduced by theoretical treatment. Here, we illustrate the main features of these new pulse-shaping mechanisms through the results of numerical simulations that agree with experimental results. We describe the features that distinguish each new mode-locking state and explain how the interplay of basic processes in the fiber produces the balance of amplitude and phase evolutions needed for stable high-energy pulses. Dissipative processes such as spectral filtering play a major role in normal-dispersion mode locking. Understanding the different mechanisms allows us to compare and contrast them, as well as to categorize them to some extent. PMID:22899881

  7. RAMVIB: a new flexible normal mode analysis software package for biological spectroscopists

    NASA Astrophysics Data System (ADS)

    Fraczkiewicz, Robert; Czernuszewicz, Roman S.

    1997-11-01

    A new package of computer programs called RAMVIB and designed to perform normal mode calculations is described. In our experience, RAMVIB has been proven useful in theoretical interpretation of resonance Raman spectra of metalloprotein active sites and their model complexes. It differs from existing programs in many aspects. The new and powerful vibrational force field optimization technique used in RAMVIB is free of singularity and regularization error problems. An arbitrary subset of force constants can be refined simultaneously for any collection of related molecules. A set of diagnostic programs tests quality and condition of input matrices. A thorough force constant selection can be performed based on several independent criteria. Coordinate redundancies are automatically removed by our new algorithm. Similarly, normal modes for different isotopomers are sorted and matched automatically. The flexibility of RAMVIB coming from its modular character makes it easily adjustable to solve a number of other problems related to normal mode analysis, e.g. calculation of scaling factors of ab initio derived harmonic force fields.

  8. Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses.

    PubMed

    Hoang Man, Viet; Van-Oanh, Nguyen-Thi; Derreumaux, Philippe; Li, Mai Suan; Roland, Christopher; Sagui, Celeste; Nguyen, Phuong H

    2016-04-28

    Since the discovery of the plant pathogen tobacco mosaic virus as the first viral entity in the late 1800s, viruses traditionally have been mainly thought of as pathogens for disease-resistances. However, viruses have recently been exploited as nanoplatforms with applications in biomedicine and materials science. To this aim, a large majority of current methods and tools have been developed to improve the physical stability of viral particles, which may be critical to the extreme physical or chemical conditions that viruses may encounter during purification, fabrication processes, storage and use. However, considerably fewer studies are devoted to developing efficient methods to degrade or recycle such enhanced stability biomaterials. With this in mind, we carry out all-atom nonequilibrium molecular dynamics simulation, inspired by the recently developed mid-infrared free-electron laser pulse technology, to dissociate viruses. Adopting the poliovirus as a representative example, we find that the primary step in the dissociation process is due to the strong resonance between the amide I vibrational modes of the virus and the tuned laser frequencies. This process is determined by a balance between the formation and dissociation of the protein shell, reflecting the highly plasticity of the virus. Furthermore, our method should provide a feasible approach to simulate viruses, which is otherwise too expensive for conventional equilibrium all-atom simulations of such very large systems. Our work shows a proof of concept which may open a new, efficient way to cleave or to recycle virus-based materials, provide an extremely valuable tool for elucidating mechanical aspects of viruses, and may well play an important role in future fighting against virus-related diseases.

  9. Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes.

    PubMed

    Hanson-Heine, Magnus W D; Husseini, Fouad S; Hirst, Jonathan D; Besley, Nicholas A

    2016-04-12

    Nonlinear two-dimensional infrared spectroscopy (2DIR) is most commonly simulated within the framework of the exciton method. The key parameters for these calculations include the frequency of the oscillators within their molecular environments and coupling constants that describe the strength of coupling between the oscillators. It is shown that these quantities can be obtained directly from harmonic frequency calculations by exploiting a procedure that localizes the normal modes. This approach is demonstrated using the amide I modes of polypeptides. For linear and cyclic diamides and hexapeptide Z-Aib-L-Leu-(Aib)2-Gly-Aib-OtBu, the computed parameters are compared with those from existing schemes, and the resulting 2DIR spectra are consistent with experimental observations. The incorporation of conformational averaging of structures from molecular dynamics simulations is discussed, and a hybrid scheme wherein the Hamiltonian matrix from the quantum chemical local-mode approach is combined with fluctuations from empirical schemes is shown to be consistent with experiment. The work demonstrates that localized vibrational modes can provide a foundation for the calculation of 2DIR spectra that does not rely on extensive parametrization and can be applied to a wide range of systems. For systems that are too large for quantum chemical harmonic frequency calculations, the local-mode approach provides a convenient platform for the development of site frequency and coupling maps. PMID:26913672

  10. Normal force of magnetorheological fluids with foam metal under oscillatory shear modes

    NASA Astrophysics Data System (ADS)

    Yao, Xingan; Liu, Chuanwen; Liang, Huang; Qin, Huafeng; Yu, Qibing; Li, Chuan

    2016-04-01

    The normal force of magnetorheological (MR) fluids in porous foam metal was investigated in this paper. The dynamic repulsive normal force was studied using an advanced commercial rheometer under oscillatory shear modes. In the presence of magnetic fields, the influences of time, strain amplitude, frequency and shear rate on the normal force of MR fluids drawn from the porous foam metal were systematically analysed. The experimental results indicated that the magnetic field had the greatest effect on the normal force, and the effect increased incrementally with the magnetic field. Increasing the magnetic field produced a step-wise increase in the shear gap. However, other factors in the presence of a constant magnetic field only had weak effects on the normal force. This behaviour can be regarded as a magnetic field-enhanced normal force, as increases in the magnetic field resulted in more MR fluids being released from the porous foam metal, and the chain-like magnetic particles in the MR fluids becoming more elongated with aggregates spanning the gap between the shear plates.

  11. Unstable modes in supercooled and normal liquids: Density of states, energy barriers, and self-diffusion

    NASA Astrophysics Data System (ADS)

    Keyes, T.

    1994-09-01

    The unstable mode density of states <ρu(ω;T)> is obtained from computer simulation and is analyzed, theoretically and empirically, over a broad range of supercooled and normal liquid temperatures in the unit density Lennard-Jones liquid. The functional form of <ρu(ω;T)> is determined and the ω, T dependence is seen to be consistent with a theory given by us previously. The parameters in the theory are determined and are related to the topological features of the potential energy surface in the configuration space; it appears that diffusion involves a low degree of cooperativity at all but the lowest temperatures. It is shown that analysis of <ρu(ω;T)> yields considerable information about the energy barriers to diffusion, namely, a characteristic ω-dependent energy and the distribution of barrier heights, gν(E). The improved description of <ρu(ω;T)> obtained in the paper is used to implement normal mode theory of the self-diffusion constant D(T) with no undetermined constants; agreement with simulation in the supercooled liquid is excellent. Use of a lower frequency cutoff on the contribution of unstable modes to diffusion, in an attempt to remove spurious contributions from anharmonicities unrelated to barrier crossing, yields the Zwanzig-Bassler temperature dependence for D(T). It is argued that the distribution of barriers plays a crucial role in determining the T dependence of the self-diffusion constant.

  12. Accretion onto magnetized neutron stars - Normal mode analysis of the interchange instability at the magnetopause

    NASA Technical Reports Server (NTRS)

    Arons, J.; Lea, S. M.

    1976-01-01

    Results are reported for a linearized hydromagnetic stability analysis of the magnetopause of an accreting neutron star. The magnetosphere is assumed to be slowly rotating, and the plasma just outside the magnetopause is assumed to be weakly magnetized. The plasma layer is assumed to be bounded above by a shock wave and to be thin compared with the radius of the magnetosphere. Under these circumstances, the growing modes are shown to be localized in the direction parallel to the zero-order magnetic field, but the structure of the modes is still similar to the flute mode. An expression for the growth rate at each magnetic latitude is obtained in terms of the magnitude of the gravitational acceleration normal to the surface, the azimuthal mode number, the radius of the magnetosphere, the height of the shock above the magnetopause, and the effective Atwood number which embodies the stabilizing effects of favorable curvature and magnetic tension. The effective Atwood number is calculated, and the stabilizing effects of viscosity and aligned flow parallel to the magnetopause are discussed.

  13. Cavity quantum optomechanics of ultracold atoms in an optical lattice: Normal-mode splitting

    SciTech Connect

    Bhattacherjee, Aranya B.

    2009-10-15

    We consider the dynamics of a movable mirror (cantilever) of a cavity coupled through radiation pressure to the light scattered from ultracold atoms in an optical lattice. Scattering from different atomic quantum states creates different quantum states of the scattered light, which can be distinguished by measurements of the displacement spectrum of the cantilever. We show that for large pump intensities the steady-state displacement of the cantilever shows bistable behavior. Due to atomic back action, the displacement spectrum of the cantilever is modified and depends on the position of the condensate in the Brillouin zone. We further analyze the occurrence of splitting of the normal mode into three modes due to mixing of the mechanical motion with the fluctuations of the cavity field and the fluctuations of the condensate with finite atomic two-body interaction.

  14. Dynamical analysis of tRNA Gln-GlnRS complex using normal mode calculation

    NASA Astrophysics Data System (ADS)

    Nakamura, Shugo; Ikeguchi, Mitsunori; Shimizu, Kentaro

    2003-04-01

    We applied normal mode calculation in internal coordinates to a complex of glutamine transfer RNA (tRNA Gln) and glutaminyl-tRNA synthetase (GlnRS). Calculated deviations of atoms agreed well with those obtained from X-ray data. The differences of motions corresponding to low mode frequencies between the free state and the complex state were analyzed. For GlnRS, many motions in the free state were conserved in the complex state, while the dynamics of tRNA Gln was largely affected by the complex formation. Superimposed images of the conserved and non-conserved motions of tRNA Gln clearly indicated the restricted direction of motions in the complex.

  15. On Quasi-Normal Modes, Area Quantization and Bohr Correspondence Principle

    NASA Astrophysics Data System (ADS)

    Corda, Christian

    2015-10-01

    In (Int. Journ. Mod. Phys. D 14, 181 2005), the author Khriplovich verbatim claims that "the correspondence principle does not dictate any relation between the asymptotics of quasinormal modes and the spectrum of quantized black holes" and that "this belief is in conflict with simple physical arguments". In this paper we analyze Khriplovich's criticisms and realize that they work only for the original proposal by Hod, while they do not work for the improvements suggested by Maggiore and recently finalized by the author and collaborators through a connection between Hawking radiation and black hole (BH) quasi-normal modes (QNMs). This is a model of quantum BH somewhat similar to the historical semi-classical model of the structure of a hydrogen atom introduced by Bohr in 1913. Thus, QNMs can be really interpreted as BH quantum levels (the "electrons" of the "Bohr-like BH model").Our results have also important implications on the BH information puzzle.

  16. An instrument for direct observations of seismic and normal-mode rotational oscillations of the Earth.

    PubMed

    Cowsik, R

    2007-04-24

    The rotations around the vertical axis associated with the normal mode oscillations of the Earth and those induced by the seismic and other disturbances have been very difficult to observe directly. Such observations will provide additional information for 3D modeling of the Earth and for understanding earthquakes and other underground explosions. In this paper, we describe the design of an instrument capable of measuring the rotational motions associated with the seismic oscillations of the Earth, including the lowest frequency normal mode at nu approximately 3.7 x 10(-4) Hz. The instrument consists of a torsion balance with a natural frequency of nu(0) approximately 1.6 x 10(-4) Hz, which is observed by an autocollimating optical lever of high angular resolution and dynamic range. Thermal noise limits the sensitivity of the apparatus to amplitudes of approximately 1.5 x 10(-9) rad at the lowest frequency normal mode and the sensitivity improves as nu(-3/2) with increasing frequency. Further improvements in sensitivity by about two orders of magnitude may be achieved by operating the balance at cryogenic temperatures. Alternatively, the instrument can be made more robust with a reduced sensitivity by increasing nu(0) to approximately 10(-2) Hz. This instrument thus complements the ongoing effort by Igel and others to study rotational motions using ring laser gyroscopes and constitutes a positive response to the clarion call for developments in rotation seismology by Igel, Lee, and Todorovska [H. Igel, W.H.K. Lee and M.I. Todorovska, AGU Fall Meeting 2006, Rotational Seismology Sessions: S22A,S23B, Inauguration of the International Working Group on Rotational Seismology (IWGoRS)].

  17. An instrument for direct observations of seismic and normal-mode rotational oscillations of the Earth

    PubMed Central

    Cowsik, R.

    2007-01-01

    The rotations around the vertical axis associated with the normal mode oscillations of the Earth and those induced by the seismic and other disturbances have been very difficult to observe directly. Such observations will provide additional information for 3D modeling of the Earth and for understanding earthquakes and other underground explosions. In this paper, we describe the design of an instrument capable of measuring the rotational motions associated with the seismic oscillations of the Earth, including the lowest frequency normal mode at ν ≈ 3.7 × 10−4 Hz. The instrument consists of a torsion balance with a natural frequency of ν0 ≈ 1.6 × 10−4 Hz, which is observed by an autocollimating optical lever of high angular resolution and dynamic range. Thermal noise limits the sensitivity of the apparatus to amplitudes of ≈ 1.5 × 10−9 rad at the lowest frequency normal mode and the sensitivity improves as ν−3/2 with increasing frequency. Further improvements in sensitivity by about two orders of magnitude may be achieved by operating the balance at cryogenic temperatures. Alternatively, the instrument can be made more robust with a reduced sensitivity by increasing ν0 to ≈10−2 Hz. This instrument thus complements the ongoing effort by Igel and others to study rotational motions using ring laser gyroscopes and constitutes a positive response to the clarion call for developments in rotation seismology by Igel, Lee, and Todorovska [H. Igel, W.H.K. Lee and M.I. Todorovska, AGU Fall Meeting 2006, Rotational Seismology Sessions: S22A,S23B, Inauguration of the International Working Group on Rotational Seismology (IWGoRS)]. PMID:17438268

  18. Supercontinuum generation by noise-like pulses transmitted through normally dispersive standard single-mode fibers.

    PubMed

    Zaytsev, Alexey; Lin, Chih-Hsuan; You, Yi-Jing; Chung, Chia-Chun; Wang, Chi-Luen; Pan, Ci-Ling

    2013-07-01

    We report generation of broadband supercontinuum (SC) by noise-like pulses (NLPs) with a central wavelength of 1070 nm propagating through a long piece of standard single-mode fibers (~100 meters) in normal dispersion region far from the zero-dispersion point. Theoretical simulations indicate that the physical mechanism of SC generation is due to nonlinear effects in fibers. The cascaded Raman scattering is responsible for significant spectral broadening in the longer wavelength regions whereas the Kerr effect results in smoothing of SC generated spectrum. The SC exhibits low threshold (43 nJ) and a flat spectrum over 1050-1250 nm. PMID:23842392

  19. All-normal dispersion, all-fibered PM laser mode-locked by SESAM.

    PubMed

    Lecourt, Jean-Bernard; Duterte, Charles; Narbonneau, François; Kinet, Damien; Hernandez, Yves; Giannone, Domenico

    2012-05-21

    We report a PM all-normal, all-in-fiber passively mode-locked laser operating at 1030 nm. The main pulse shaping mechanism is provided by a tilted chirped-FBG. The laser delivers nanojoule range highly chirped pulses at a repetition rate of about 40 MHz. The FWHM of the optical spectrum is up to 7.8 nm leading to sub-500 fs compressed optical pulses. The influence of the filtering bandwidth and the output coupling ratio has been investigated. PMID:22714177

  20. Conformational Equilibrium of CDK/Cyclin Complexes by Molecular Dynamics with Excited Normal Modes

    PubMed Central

    Floquet, Nicolas; Costa, Mauricio G.S.; Batista, Paulo R.; Renault, Pedro; Bisch, Paulo M.; Raussin, Florent; Martinez, Jean; Morris, May C.; Perahia, David

    2015-01-01

    Cyclin-dependent kinases (CDKs) and their associated regulatory cyclins are central for timely regulation of cell-cycle progression. They constitute attractive pharmacological targets for development of anticancer therapeutics, since they are frequently deregulated in human cancers and contribute to sustained, uncontrolled tumor proliferation. Characterization of their structural/dynamic features is essential to gain in-depth insight into structure-activity relationships. In addition, the identification of druggable pockets or key intermediate conformations yields potential targets for the development of novel classes of inhibitors. Structural studies of CDK2/cyclin A have provided a wealth of information concerning monomeric/heterodimeric forms of this kinase. There is, however, much less structural information for other CDK/cyclin complexes, including CDK4/cyclin D1, which displays an alternative (open) position of the cyclin partner relative to CDK, contrasting with the closed CDK2/cyclin A conformation. In this study, we carried out normal-mode analysis and enhanced sampling simulations with our recently developed method, molecular dynamics with excited normal modes, to understand the conformational equilibrium on these complexes. Interestingly, the lowest-frequency normal mode computed for each complex described the transition between the open and closed conformations. Exploration of these motions with an explicit-solvent representation using molecular dynamics with excited normal modes confirmed that the closed conformation is the most stable for the CDK2/cyclin A complex, in agreement with their experimentally available structures. On the other hand, we clearly show that an open↔closed equilibrium may exist in CDK4/cyclin D1, with closed conformations resembling that captured for CDK2/cyclin A. Such conformational preferences may result from the distinct distributions of frustrated contacts in each complex. Using the same approach, the putative roles of

  1. Identification of nonlinear normal modes of engineering structures under broadband forcing

    NASA Astrophysics Data System (ADS)

    Noël, Jean-Philippe; Renson, L.; Grappasonni, C.; Kerschen, G.

    2016-06-01

    The objective of the present paper is to develop a two-step methodology integrating system identification and numerical continuation for the experimental extraction of nonlinear normal modes (NNMs) under broadband forcing. The first step processes acquired input and output data to derive an experimental state-space model of the structure. The second step converts this state-space model into a model in modal space from which NNMs are computed using shooting and pseudo-arclength continuation. The method is demonstrated using noisy synthetic data simulated on a cantilever beam with a hardening-softening nonlinearity at its free end.

  2. Analytical treatment of the interaction between light, plasmonic and quantum resonances: quasi-normal mode expansion

    NASA Astrophysics Data System (ADS)

    Perrin, M.; Yang, J.; Lalanne, P.

    2016-02-01

    We summarize here, and detail with numerical examples, the Quasi-Normal Mode theory which has been developed in a recent series of papers dealing with classical and quantum plasmonics. We present the semi-analytical formalism capable of handling the coupling of electromagnetic sources, such as point dipoles or free-propagating fields, with various kinds of dissipative and dispersive resonators. Due to its analyticity, the approach is very intuitive, and very versatile and can be applied to canonical problems of quantum optics and sensing with nanoresonators.

  3. Normalization.

    ERIC Educational Resources Information Center

    Cuevas, Eduardo J.

    1997-01-01

    Discusses cornerstone of Montessori theory, normalization, which asserts that if a child is placed in an optimum prepared environment where inner impulses match external opportunities, the undeviated self emerges, a being totally in harmony with its surroundings. Makes distinctions regarding normalization, normalized, and normality, indicating how…

  4. Experimental and numerical studies of mode-locked fiber laser with large normal and anomalous dispersion.

    PubMed

    Zhang, Lei; El-Damak, A R; Feng, Yan; Gu, Xijia

    2013-05-20

    An ytterbium-doped mode-locked fiber laser was demonstrated with a chirped fiber Bragg grating for dispersion management. The cavity net dispersion could be changed from large normal dispersion (2.4 ps(2)) to large anomalous dispersion (-2.0 ps(2)), depending on the direction of the chirped Bragg grating in laser cavity. The proposed fiber lasers with large normal dispersion generated stable pulses with a pulse width of <1.1 ns and a pulse energy of 1.5 nJ. The laser with large anomalous dispersion generated wavelength-tunable soliton with a pulse width of 2.7 ps and pulse energy of 0.13 nJ. A theoretical model was established and used to verify the experimental observations.

  5. Experimental and numerical studies of mode-locked fiber laser with large normal and anomalous dispersion.

    PubMed

    Zhang, Lei; El-Damak, A R; Feng, Yan; Gu, Xijia

    2013-05-20

    An ytterbium-doped mode-locked fiber laser was demonstrated with a chirped fiber Bragg grating for dispersion management. The cavity net dispersion could be changed from large normal dispersion (2.4 ps(2)) to large anomalous dispersion (-2.0 ps(2)), depending on the direction of the chirped Bragg grating in laser cavity. The proposed fiber lasers with large normal dispersion generated stable pulses with a pulse width of <1.1 ns and a pulse energy of 1.5 nJ. The laser with large anomalous dispersion generated wavelength-tunable soliton with a pulse width of 2.7 ps and pulse energy of 0.13 nJ. A theoretical model was established and used to verify the experimental observations. PMID:23736423

  6. Application of Normal Mode Expansion to AE Waves in Finite Plates

    NASA Technical Reports Server (NTRS)

    Gorman, M. R.; Prosser, W. H.

    1997-01-01

    Breckenridge et al. (1975), Hsu (1985) and Pao (1978) adapted approaches from seismology to calculate the response at the surface of an infinite half-space and an infinite plate. These approaches have found use in calibrating acoustic emission (AE) transducers. However, it is difficult to extend this theoretical approach to AE testing of practical structures. Weaver and Pao (1982) considered a normal mode solution to the Lamb equations. Hutchinson (1983) pointed out the potential relevance of Mindlin's plate theory (1951) to AE. Pao (1982) reviewed Medick s (1961) classical plate theory for a point source, but rejected it as useful for AE and no one seems to have investigated its relevance to AE any further. Herein, a normal mode solution to the classical plate bending equation was investigated for its applicability to AE. The same source-time function chosen by Weaver and Pao is considered. However, arbitrary source and receiver positions are chosen relative to the boundaries of the plate. This is another advantage of the plate theory treatment in addition to its simplicity. The source does not have to be at the center of the plate as in the axisymmetric treatment. The plate is allowed to remain finite and reflections are predicted. The importance of this theory to AE is that it can handle finite plates, realistic boundary conditions, and can be extended to composite materials.

  7. Normal modes of symmetric protein assemblies. Application to the tobacco mosaic virus protein disk.

    PubMed Central

    Simonson, T; Perahia, D

    1992-01-01

    We use group theoretical methods to study the molecular dynamics of symmetric protein multimers in the harmonic or quasiharmonic approximation. The method explicitly includes the long-range correlations between protein subunits. It can thus address collective dynamic effects, such as cooperativity between subunits. The n lowest-frequency normal modes of each individual subunit are combined into symmetry coordinates for the entire multimer. The Hessian of the potential energy is thereby reduced to a series of blocks of order n or 2n. In the quasiharmonic approximation, the covariance matrix of the atomic oscillations is reduced to the same block structure by an analogous set of symmetry coordinates. The method is applied to one layer of the tobacco mosaic virus protein disk in vacuo, to gain insight into the role of conformational fluctuations and electrostatics in tobacco mosaic virus assembly. The system has 78,000 classical, positional, degrees of freedom, yet the calculation is reduced by symmetry to a problem of order 4,600. Normal modes in the 0-100 cm-1 range were calculated. The calculated correlations extend mainly from each subunit to its nearest neighbors. The network of core helices has weak correlations with the rest of the structure. Similarly, the inner loops 90-108 are uncorrelated with the rest of the structure. Thus, the model predicts that the dielectric response in the RNA-binding region is mainly due to the loops alone. Images FIGURE 1 FIGURE 3 FIGURE 5 FIGURE 7 FIGURE 8 PMID:1547329

  8. Classification of ground states and normal modes for phase-frustrated multicomponent superconductors

    NASA Astrophysics Data System (ADS)

    Weston, Daniel; Babaev, Egor

    2013-12-01

    We classify ground states and normal modes for n-component superconductors with frustrated intercomponent Josephson couplings, focusing on n=4. The results should be relevant not only to multiband superconductors, but also to Josephson-coupled multilayers and Josephson-junction arrays. It was recently discussed that three-component superconductors can break time-reversal symmetry as a consequence of phase frustration. We discuss how to classify frustrated superconductors with an arbitrary number of components. Although already for the four-component case there are a large number of different combinations of phase-locking and phase-antilocking Josephson couplings, we establish that there are a much smaller number of equivalence classes where properties of frustrated multicomponent superconductors can be mapped to each other. This classification is related to the graph-theoretical concept of Seidel switching. Numerically, we calculate ground states, normal modes, and characteristic length scales for the four-component case. We report conditions of appearance of new accidental continuous ground-state degeneracies.

  9. Zwitterion L-cysteine adsorbed on the Au₂₀ cluster: enhancement of infrared active normal modes.

    PubMed

    Tlahuice-Flores, Alfredo

    2013-04-01

    The study reported herein addressed the structure, adsorption energy and normal modes of zwitterion L-cysteine (Z-cys) adsorbed on the Au₂₀ cluster by using density functional theory (DFT). It was found that four Z-cys are bound to the Au₂₀ apexes preferentially through S atoms. Regarding normal modes, after adsorption of four Z-cys molecules, a more intense infrared (IR) peak is maintained around 1,631.4 cm(-1) corresponding with a C=O stretching mode, but its intensity is enhanced approximately six times. The enhancement in the intensity of modes between 0 to 300 cm(-1) is around 4.5 to 5.0 times for normal modes that involve O-C=O and C-S bending modes. Other two normal modes in the range from 300 to 3,500 cm(-1) show enhancements of 6.0 and 7.4 times. In general, four peaks show major intensities and they are related with normal modes of carboxyl and NH₃ groups of Z-cys.

  10. Estimation of splitting functions from Earth's normal mode spectra using the neighbourhood algorithm

    NASA Astrophysics Data System (ADS)

    Pachhai, Surya; Tkalčić, Hrvoje; Masters, Guy

    2016-01-01

    The inverse problem for Earth structure from normal mode data is strongly non-linear and can be inherently non-unique. Traditionally, the inversion is linearized by taking partial derivatives of the complex spectra with respect to the model parameters (i.e. structure coefficients), and solved in an iterative fashion. This method requires that the earthquake source model is known. However, the release of energy in large earthquakes used for the analysis of Earth's normal modes is not simple. A point source approximation is often inadequate, and a more complete account of energy release at the source is required. In addition, many earthquakes are required for the solution to be insensitive to the initial constraints and regularization. In contrast to an iterative approach, the autoregressive linear inversion technique conveniently avoids the need for earthquake source parameters, but it also requires a number of events to achieve full convergence when a single event does not excite all singlets well. To build on previous improvements, we develop a technique to estimate structure coefficients (and consequently, the splitting functions) using a derivative-free parameter search, known as neighbourhood algorithm (NA). We implement an efficient forward method derived using the autoregresssion of receiver strips, and this allows us to search over a multiplicity of structure coefficients in a relatively short time. After demonstrating feasibility of the use of NA in synthetic cases, we apply it to observations of the inner core sensitive mode 13S2. The splitting function of this mode is dominated by spherical harmonic degree 2 axisymmetric structure and is consistent with the results obtained from the autoregressive linear inversion. The sensitivity analysis of multiple events confirms the importance of the Bolivia, 1994 earthquake. When this event is used in the analysis, as little as two events are sufficient to constrain the splitting functions of 13S2 mode. Apart from

  11. Short-Period Normal-mode Synthetics and Fr{é}chet kernels for Spherically Symmetric Earth Models

    NASA Astrophysics Data System (ADS)

    Yang, H.; Zhao, L.; Hung, S.

    2007-12-01

    Determination of three dimensional multiscale Earth structures requires high-quality seismic data and accurate synthetic waveforms. To extract and interpret the full waveform information from widely available broadband data, we need to be able to calculate complete broadband synthetic seismograms. Normal-mode theory provides the exact solutions to the wave equation in spherically symmetric Earth models, and the efficiency afforded by the usage of precalculated eigenfunction databases makes normal-mode summation the preferred approach for calculating long-period synthetic seismograms in 1-D reference models. In this study, we extend the normal-mode summation to short period by attacking the problems encountered in computing normal-mode eigenfrequencies and eigenfunctions at higher frequencies. Flexible radial sampling scheme based on the WKBJ approximation is adopted to ensure the accuracy of the secular equation when the radial eigenfunctions are highly oscillatory. This allows us to compute accurate normal-mode eigenfunctions up to much higher frequencies (~ 1Hz for Spheroidal and ~ 2Hz for Toroidal modes). Although errors can still be large for certain modes, they are almost all inner-core shear modes, and numerical experiments show that they have no contribution to seismograms on the surface. In contrast, omitting only 0.1% mantle modes at random can lead to noisy synthetics. The capability to compute normal modes up to high frequencies enables us to obtain accurate and complete synthetic seismograms that can be used to both extract waveform information from all seismic phases and to compute their full-wave Fr{é}chet kernels, which opens up possibilities in global and regional high-resolution tomography as well as studies on the seismic structure in the deep mantle and the inner core.

  12. Possibility of observation of polaron normal modes at the far-infrared spectrum of acetanilide and related organics

    NASA Astrophysics Data System (ADS)

    Kalosakas, G.; Aubry, S.; Tsironis, G. P.

    1998-10-01

    We use a stationary and normal mode analysis of the semiclassical Holstein model in order to connect the low-frequency linear polaron modes to low-lying far-infrared lines of the acetanilide spectrum and through parameter fitting we comment on the validity of the polaron results in this system.

  13. Computational modes and the Machenauer N.L.N.M.I. of the GLAS 4th order model. [NonLinear Normal Mode Initialization in numerical weather forecasting

    NASA Technical Reports Server (NTRS)

    Navon, I. M.; Bloom, S.; Takacs, L. L.

    1985-01-01

    An attempt was made to use the GLAS global 4th order shallow water equations to perform a Machenhauer nonlinear normal mode initialization (NLNMI) for the external vertical mode. A new algorithm was defined for identifying and filtering out computational modes which affect the convergence of the Machenhauer iterative procedure. The computational modes and zonal waves were linearly initialized and gravitational modes were nonlinearly initialized. The Machenhauer NLNMI was insensitive to the absence of high zonal wave numbers. The effects of the Machenhauer scheme were evaluated by performing 24 hr integrations with nondissipative and dissipative explicit time integration models. The NLNMI was found to be inferior to the Rasch (1984) pseudo-secant technique for obtaining convergence when the time scales of nonlinear forcing were much smaller than the time scales expected from the natural frequency of the mode.

  14. Dynamics and instantaneous normal modes in a liquid with density anomalies.

    PubMed

    Ciamarra, M P; Sollich, P

    2015-05-20

    We investigate the relation between the dynamical features of a supercooled liquid and those of its potential energy landscape, focusing on a model liquid with density anomalies. We consider, at fixed temperature, pairs of state points with different density but the same diffusion constant and find that surprisingly they have identical dynamical features at all length and time scales. This is shown by the collapse of their mean square displacements and of their self-intermediate scattering functions at different wavevectors. We then investigate how the features of the energy landscape change with density and establish that state points with equal diffusion constant have different landscapes. In particular, we find a correlation between the fraction of instantaneous normal modes connecting different energy minima and the diffusion constant, but unlike in other systems these two quantities are not in one-to-one correspondence with each other, showing that additional landscape features must be relevant in determining the diffusion constant.

  15. Regional variation of inner core anisotropy from seismic normal mode observations.

    PubMed

    Deuss, Arwen; Irving, Jessica C E; Woodhouse, John H

    2010-05-21

    Earth's solid inner core is surrounded by a convecting liquid outer core, creating the geodynamo driving the planet's magnetic field. Seismic studies using compressional body waves suggest hemispherical variation in the anisotropic structure of the inner core, but are poorly constrained because of limited earthquake and receiver distribution. Here, using normal mode splitting function measurements from large earthquakes, based on extended cross-coupling theory, we observe both regional variations and eastern versus western hemispherical anisotropy in the inner core. The similarity of this pattern with Earth's magnetic field suggests freezing-in of crystal alignment during solidification or texturing by Maxwell stress as origins of the anisotropy. These observations limit the amount of inner core super rotation, but would be consistent with oscillation. PMID:20395476

  16. Regional variation of inner core anisotropy from seismic normal mode observations.

    PubMed

    Deuss, Arwen; Irving, Jessica C E; Woodhouse, John H

    2010-05-21

    Earth's solid inner core is surrounded by a convecting liquid outer core, creating the geodynamo driving the planet's magnetic field. Seismic studies using compressional body waves suggest hemispherical variation in the anisotropic structure of the inner core, but are poorly constrained because of limited earthquake and receiver distribution. Here, using normal mode splitting function measurements from large earthquakes, based on extended cross-coupling theory, we observe both regional variations and eastern versus western hemispherical anisotropy in the inner core. The similarity of this pattern with Earth's magnetic field suggests freezing-in of crystal alignment during solidification or texturing by Maxwell stress as origins of the anisotropy. These observations limit the amount of inner core super rotation, but would be consistent with oscillation.

  17. Robust normal mode constraints on inner-core anisotropy from model space search.

    PubMed

    Beghein, Caroline; Trampert, Jeannot

    2003-01-24

    A technique for searching full model space that was applied to measurements of anomalously split normal modes showed a robust pattern of P-wave and S-wave anisotropy in the inner core. The parameter describing P-wave anisotropy changes sign around a radius of 400 kilometers, whereas S-wave anisotropy is small in the upper two-thirds of the inner core and becomes negative at greater depths. Our results agree with observed travel-time anomalies of rays traveling at epicentral distances varying from 150 degrees to 180 degrees. The models may be explained by progressively tilted hexagonal close-packed iron in the upper half of the inner core and could suggest a different iron phase in the center.

  18. Streaky noise in seismic normal mode band observed at Syowa Station, Antarctica

    NASA Astrophysics Data System (ADS)

    Hayakawa, H.; Shibuya, K.; Doi, K.; Aoyama, Y.

    2010-12-01

    Background free oscillations are known as continuous and global signals on noise level in seismic normal mode band. These were found from record of superconducting gravimeter (SG) at Syowa Station, Antarctica in 1998 [Nawa et al. 1998], and then were confirmed at various sites. Other unknown slightly broad spectrum peaks were also found as streak on spectrogram of Syowa SG data in seismic normal mode band. But the feature is not found in gravimeter and seismometer records from any other sites, including IDA gravimeter record at SPA station, Antarctica. New SG (SG058), that is the third generation at Syowa Station, has started to observe since January 2010. The second generation SG (CT43, 2004-2009) had strong drift. The auxiliary barometer was less resolution (0.1 hPa) and its pressure record had a lot of steps and spikes occurring frequently by housing problem. To study in seismic normal mode band, high quality pressure data is needed to remove atmospheric pressure effect to gravity from SG data because a nominal admittance factor for its effect is -3 nm/s^2/hPa. The new barometer of SG058 system has a resolution of 0.001 hPa, and the housing problem has been fixed. In this study, we investigated the unknown streaky noise in seismic normal mode band using spectrograms of the new SG and other data observed at Syowa Station. The slightly broad spectrum peaks are clearly found at 2.5, 3.5, 7.6, 8.2 13.2, 16.7 mHz from the SG data during January - May 2010. Strength of these peaks shows time variation and it is not necessarily for phase to agree with each others. These unknown peaks are not intrinsic noise of the first generation SG (TT70, 1993 - 2003) but are local or regional signal (noise) around Syowa Station. The atmospheric pressure doesn’t have this steaky feature. The sea level variation causes noise level of Syowa SG data to be high by the effect of attraction and loading [Nawa et al. 2003]. Because the noise spectral peaks less than 3 mHz are removed by

  19. On the sensitivity of protein data bank normal mode analysis: an application to GH10 xylanases

    NASA Astrophysics Data System (ADS)

    Tirion, Monique M.

    2015-12-01

    Protein data bank entries obtain distinct, reproducible flexibility characteristics determined by normal mode analyses of their three dimensional coordinate files. We study the effectiveness and sensitivity of this technique by analyzing the results on one class of glycosidases: family 10 xylanases. A conserved tryptophan that appears to affect access to the active site can be in one of two conformations according to x-ray crystallographic electron density data. The two alternate orientations of this active site tryptophan lead to distinct flexibility spectra, with one orientation thwarting the oscillations seen in the other. The particular orientation of this sidechain furthermore affects the appearance of the motility of a distant, C terminal region we term the mallet. The mallet region is known to separate members of this family of enzymes into two classes.

  20. Normal mode analysis of single bunch, charge density dependent behavior in electron/positron beams

    NASA Astrophysics Data System (ADS)

    Ehrlichman, Michael

    Accelerator science in coming years will be increasingly dependent upon high single-bunch charges and/or small emittances. Under these conditions, single-particle dynamics are not a sufficient description of beam behavior and interactions between the beam particles must be taken into account. One such interaction is when collisions between the particles that compose a bunch perturb the motion of the colliding particles significantly and frequently enough to impact the beam dynamics. Multiple, small-angle, collisions blow up the emittance of the bunch and are referred to as intrabeam scattering (IBS). Here are documented the theoretical and experimental studies of IBS in storage rings undertaken as part of the CesrTA program. Under the conditions where IBS becomes dominant, other multi-particle effects can also appear. The additional effects we investigate include potential well distortion, coherent current-dependent tune shift, and direct space charge. CesrTA design and analysis is conducted in a normal mode coordinates environment which allows for natural handling of coupling. To that end, we develop a 6D normal modes decomposition of the linear beam optics. Multi-particle effects are also important for Energy Recovery Linear Accelerators (ERLs). Because the beam circulates for only a short period of time in an ERL, the beam lifetime imposed by Touschek scattering is not significant. However, the particles scattered out of the bunch can generate a radiation hazard where they collide with the beam pipe. We re-derive Piwinski's original Touschek scattering equation to check its validity when applied to ERL beams, then repurpose the formula to generate a profile of where scattered particles are generated and where they are lost. The results presented here advance our understanding of charge-dependent behavior in the sorts of high charge-density accelerators that will be implemented in coming years.

  1. Normal modes of 4-aminobenzonitrile (4-ABN). A comparison of PM3 calculations with experimental jet-cooled spectroscopy

    NASA Astrophysics Data System (ADS)

    Yu, Haiping; Joslin, Evelyn; Zain, Sharifuddin M.; Rzepa, Henry; Phillips, David

    1993-12-01

    The geometry and the normal modes of 4-aminobenzonitrile (4-ABN) in the ground and first excited states have been computed using PM3 formulation. These calculated results, together with previous vapour phase absorption and infrared studies, are used to examine the vibrational modes in the laser-induced fluorescence (LIF) excitation and emission spectra of jet-cooled 4-ABN. The calculated vibrational frequencies of the normal modes show good agreement with experiment both for the electronic ground and the first excited states, but there is a relatively large discrepancy in the position of the electronic origin transition.

  2. Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach

    NASA Astrophysics Data System (ADS)

    Ghysels, A.; Van Neck, D.; Brooks, B. R.; Van Speybroeck, V.; Waroquier, M.

    2009-02-01

    In a previous paper [Ghysels et al., J. Chem. Phys. 126, 224102 (2007)] the mobile block Hessian (MBH) approach was presented. The method was designed to accurately compute vibrational modes of partially optimized molecular structures. The key concept was the introduction of several blocks of atoms, which can move as rigid bodies with respect to a local, fully optimized subsystem. The choice of the blocks was restricted in the sense that none of them could be connected, and also linear blocks were not taken into consideration. In this paper an extended version of the MBH method is presented that is generally applicable and allows blocks to be adjoined by one or two common atoms. This extension to all possible block partitions of the molecule provides a structural flexibility varying from very rigid to extremely relaxed. The general MBH method is very well suited to study selected normal modes of large macromolecules (such as proteins and polymers) because the number of degrees of freedom can be greatly reduced while still keeping the essential motions of the molecular system. The reduction in the number of degrees of freedom due to the block linkages is imposed here directly using a constraint method, in contrast to restraint methods where stiff harmonic couplings are introduced to restrain the relative motion of the blocks. The computational cost of this constraint method is less than that of an implementation using a restraint method. This is illustrated for the α-helix conformation of an alanine-20-polypeptide.

  3. Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies.

    PubMed

    De Moor, Bart A; Ghysels, An; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

    2011-04-12

    An efficient procedure for normal-mode analysis of extended systems, such as zeolites, is developed and illustrated for the physisorption and chemisorption of n-octane and isobutene in H-ZSM-22 and H-FAU using periodic DFT calculations employing the Vienna Ab Initio Simulation Package. Physisorption and chemisorption entropies resulting from partial Hessian vibrational analysis (PHVA) differ at most 10 J mol(-1) K(-1) from those resulting from full Hessian vibrational analysis, even for PHVA schemes in which only a very limited number of atoms are considered free. To acquire a well-conditioned Hessian, much tighter optimization criteria than commonly used for electronic energy calculations in zeolites are required, i.e., at least an energy cutoff of 400 eV, maximum force of 0.02 eV/Å, and self-consistent field loop convergence criteria of 10(-8) eV. For loosely bonded complexes the mobile adsorbate method is applied, in which frequency contributions originating from translational or rotational motions of the adsorbate are removed from the total partition function and replaced by free translational and/or rotational contributions. The frequencies corresponding with these translational and rotational modes can be selected unambiguously based on a mobile block Hessian-PHVA calculation, allowing the prediction of physisorption entropies within an accuracy of 10-15 J mol(-1) K(-1) as compared to experimental values. The approach presented in this study is useful for studies on other extended catalytic systems.

  4. Notch strengthening or weakening governed by transition of shear failure to normal mode fracture

    PubMed Central

    Lei, Xianqi; Li, Congling; Shi, Xinghua; Xu, Xianghong; Wei, Yujie

    2015-01-01

    It is generally observed that the existence of geometrical discontinuity like notches in materials will lead to strength weakening, as a resultant of local stress concentration. By comparing the influence of notches to the strength of three typical materials, aluminum alloys with intermediate tensile ductility, metallic glasses with no tensile ductility, and brittle ceramics, we observed strengthening in aluminum alloys and metallic glasses: Tensile strength of the net section in circumferentially notched cylinders increases with the constraint quantified by the ratio of notch depth over notch root radius; in contrast, the ceramic exhibit notch weakening. The strengthening in the former two is due to resultant deformation transition: Shear failure occurs in intact samples while samples with deep notches break in normal mode fracture. No such deformation transition was observed in the ceramic, and stress concentration leads to its notch weakening. The experimental results are confirmed by theoretical analyses and numerical simulation. The results reported here suggest that the conventional criterion to use brittleness and/or ductility to differentiate notch strengthening or weakening is not physically sound. Notch strengthening or weakening relies on the existence of failure mode transition and materials exhibiting shear failure while subjected to tension will notch strengthen. PMID:26022892

  5. Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies.

    PubMed

    De Moor, Bart A; Ghysels, An; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

    2011-04-12

    An efficient procedure for normal-mode analysis of extended systems, such as zeolites, is developed and illustrated for the physisorption and chemisorption of n-octane and isobutene in H-ZSM-22 and H-FAU using periodic DFT calculations employing the Vienna Ab Initio Simulation Package. Physisorption and chemisorption entropies resulting from partial Hessian vibrational analysis (PHVA) differ at most 10 J mol(-1) K(-1) from those resulting from full Hessian vibrational analysis, even for PHVA schemes in which only a very limited number of atoms are considered free. To acquire a well-conditioned Hessian, much tighter optimization criteria than commonly used for electronic energy calculations in zeolites are required, i.e., at least an energy cutoff of 400 eV, maximum force of 0.02 eV/Å, and self-consistent field loop convergence criteria of 10(-8) eV. For loosely bonded complexes the mobile adsorbate method is applied, in which frequency contributions originating from translational or rotational motions of the adsorbate are removed from the total partition function and replaced by free translational and/or rotational contributions. The frequencies corresponding with these translational and rotational modes can be selected unambiguously based on a mobile block Hessian-PHVA calculation, allowing the prediction of physisorption entropies within an accuracy of 10-15 J mol(-1) K(-1) as compared to experimental values. The approach presented in this study is useful for studies on other extended catalytic systems. PMID:26606357

  6. Dynamic and elastic properties of F-actin: a normal-modes analysis.

    PubMed Central

    ben-Avraham, D; Tirion, M M

    1995-01-01

    We examine the dynamic, elastic, and mechanical consequences of the proposed atomic models of F-actin, using a normal mode analysis. This initial analysis is done in vacuo and assumes that all monomers are rigid and equivalent. Our computation proceeds from the atomic level and, relying on a single fitting parameter, reproduces various experimental results, including persistence lengths, elastic moduli, and contact energies. The computations reveal modes of motion characteristic to all polymers, such as longitudinal pressure waves, torsional waves, and bending, as well as motions unique to F-actin. Motions typical to actin include a "groove-swinging" motion of the two long-pitch helices, as well as an axial slipping motion of the two strands. We prepare snapshots of thermally activated filaments and quantify the accumulation of azimuthal angular "disorder," variations in cross-over lengths, and various other fluctuations. We find that the orientation of a small number of select residues has a surprisingly large effect on the filament flexibility and elasticity characteristics. PMID:7787015

  7. Bayesian normal modes identification and estimation of elastic coefficients in resonant ultrasound spectroscopy

    NASA Astrophysics Data System (ADS)

    Bernard, Simon; Marrelec, Guillaume; Laugier, Pascal; Grimal, Quentin

    2015-06-01

    Resonant ultrasound spectroscopy is an experimental technique for measuring the stiffness of anisotropic solid materials. The free vibration resonant frequencies of a specimen are measured and the stiffness coefficients of the material adjusted to minimize the difference between experimental and predicted frequencies. An issue of this inverse approach is that the measured frequencies are not easily paired with their predicted counterpart, leading to ambiguities in the definition of the objective function. In the past, this issue has been overcome through trial-and-error methods requiring the experimentalist to find the correct pairing, or through involved experimental methods measuring the shapes of the normal vibration modes in addition to their frequencies. The purpose of this work is to show, through a Bayesian formulation, that the inverse problem can be solved automatically and without requiring additions to the usual experimental setup. The pairing of measured and predicted frequencies is considered unknown, and the joint posterior probability distribution of pairing and stiffness is sampled using Markov chain Monte Carlo. The method is illustrated on two published data sets. The first set includes the exact pairing, allowing validation of the method. The second application deals with attenuative materials, for which many predicted modes cannot be observed, further complicating the inverse problem. In that case, introduction of prior information through Bayesian formulation reduces ambiguities.

  8. Instantaneous normal mode prediction for cation and anion diffusion in ionic melts

    NASA Astrophysics Data System (ADS)

    Ribeiro, M. C. C.; Madden, P. A.

    1997-05-01

    Instantaneous normal mode (INM) analysis was undertaken for several ionic melts: NaCl at six distinct thermodynamic states, and for a particular state of liquid LiCl, LiF, KF, KI, NaI, ZnCl2, and CuCl. In this Communication, we show that, in most cases, the ratio between the diffusion constants for cations (Dca) and anions (Dan) is predicted from the average frequency of the real ("stable" <ωs>) and imaginary ("unstable" <ωu>) frequency modes of the projection of the total density of states on cations and anions, respectively. The proposed relationship, Dca/Dan=(mca-1<ωu>ca<ωs>ca-2)ṡ(man-1<ωu>an<ωs>an-2)-1, where mi is the mass of a particular species, is suggested by Keyes' INM theory for diffusion [J. Chem. Phys. 101, 5081 (1994)], with the further assumption that the parameters which are related to the topology of the multidimensional potential surface are equal for cations and anions. The above equation is shown to be valid for the simple melts NaCl, LiCl, LiF, KF, KI, and NaI, but to fail for the network forming melt ZnCl2 and for CuCl, which shows fast ionic diffusion characteristics.

  9. Constructing the frequency and wave normal distribution of whistler-mode wave power

    NASA Astrophysics Data System (ADS)

    Watt, C. E. J.; Degeling, A. W.; Rankin, R.

    2013-05-01

    We introduce a new methodology that allows the construction of wave frequency distributions due to growing incoherent whistler-mode waves in the magnetosphere. The technique combines the equations of geometric optics (i.e., raytracing) with the equation of transfer of radiation in an anisotropic lossy medium to obtain spectral energy density as a function of frequency and wavenormal angle. We describe the method in detail and then demonstrate how it could be used in an idealized magnetosphere during quiet geomagnetic conditions. For a specific set of plasma conditions, we predict that the wave power peaks off the equator at ˜15° magnetic latitude. The new calculations predict that wave power as a function of frequency can be adequately described using a Gaussian function, but as a function of wavenormal angle, it more closely resembles a skew normal distribution. The technique described in this paper is the first known estimate of the parallel and oblique incoherent wave spectrum as a result of growing whistler-mode waves and provides a means to incorporate self-consistent wave-particle interactions in a kinetic model of the magnetosphere over a large volume.

  10. Measurement of nonlinear normal modes using multi-harmonic stepped force appropriation and free decay

    NASA Astrophysics Data System (ADS)

    Ehrhardt, David A.; Allen, Matthew S.

    2016-08-01

    Nonlinear Normal Modes (NNMs) offer tremendous insight into the dynamic behavior of a nonlinear system, extending many concepts that are familiar in linear modal analysis. Hence there is interest in developing methods to experimentally and numerically determine a system's NNMs for model updating or simply to characterize its dynamic response. Previous experimental work has shown that a mono-harmonic excitation can be used to isolate a system's dynamic response in the neighborhood of a NNM along the main backbones of a system. This work shows that a multi-harmonic excitation is needed to isolate a NNM when well separated linear modes of a structure couple to produce an internal resonance. It is shown that one can tune the multiple harmonics of the input excitation using a plot of the input force versus the response velocity until the area enclosed by the force-velocity curve is minimized. Once an appropriated NNM is measured, one can increase the force level and retune the frequency to obtain a NNM at a higher amplitude or remove the excitation and measure the structure's decay down a NNM backbone. This work explores both methods using simulations and measurements of a nominally-flat clamped-clamped beam excited at a single point with a magnetic force. Numerical simulations are used to validate the method in a well defined environment and to provide comparison with the experimentally measured NNMs. The experimental results seem to produce a good estimate of two NNMs along their backbone and part of an internal resonance branch. Full-field measurements are then used to further explore the couplings between the underlying linear modes along the identified NNMs.

  11. High-energy square pulses and burst-mode pulses in an all-normal dispersion double-clad mode-locked fiber laser

    NASA Astrophysics Data System (ADS)

    Qiao, Zhi; Wang, Xiaochao; Wang, Chao; Jing, Yuanyuan; Fan, Wei; Lin, Zunqi

    2016-05-01

    A double-clad Yb-doped mode-locked fiber laser that can operate in burst-mode and square-pulse states is experimentally investigated. In the burst-mode state, a burst train with 55 pulses of 500 ps duration is obtained. In the square-pulse state, which is similar to noiselike pulses, the maximum pulse energy is 820 nJ and the duration can be tuned from 15.8 to 546 ns. The square pulses have a narrow and multipeak spectrum, which is quite different from that of normal noiselike pulses. The fiber laser promises an alternative formation mechanism for burst-mode and square-pulse mode-locked fiber lasers.

  12. All-atom semiclassical dynamics study of quantum coherence in photosynthetic Fenna-Matthews-Olson complex.

    PubMed

    Kim, Hyun Woo; Kelly, Aaron; Park, Jae Woo; Rhee, Young Min

    2012-07-18

    Although photosynthetic pigment-protein complexes are in noisy environments, recent experimental and theoretical results indicate that their excitation energy transfer (EET) can exhibit coherent characteristics for over hundreds of femtoseconds. Despite the almost universal observations of the coherence to some degree, questions still remain regarding the detailed role of the protein and the extent of high-temperature coherence. Here we adopt a theoretical method that incorporates an all-atom description of the photosynthetic complex within a semiclassical framework in order to study EET in the Fenna-Matthews-Olson complex. We observe that the vibrational modes of the chromophore tend to diminish the coherence at the ensemble level, yet much longer-lived coherences may be observed at the single-complex level. We also observe that coherent oscillations in the site populations also commence within tens of femtoseconds even when the system is initially prepared in a non-oscillatory stationary state. We show that the protein acts to maintain the electronic couplings among the system of embedded chromophores. We also investigate the extent to which the protein's electrostatic modulation that disperses the chromophore electronic energies may affect the coherence lifetime. Further, we observe that even though mutation-induced disruptions in the protein structure may change the coupling pattern, a relatively strong level of coupling and associated coherence in the dynamics still remain. Finally, we demonstrate that thermal fluctuations in the chromophore couplings induce some redundancy in the coherent energy-transfer pathway. Our results indicate that a description of both chromophore coupling strengths and their fluctuations is crucial to better understand coherent EET processes in photosynthetic systems. PMID:22708971

  13. A New Non-linear Technique for Measurement of Splitting Functions of Normal Modes of the Earth

    NASA Astrophysics Data System (ADS)

    Pachhai, S.; Masters, G.; Tkalcic, H.

    2014-12-01

    Normal modes are the vibrating patterns of the Earth in response to the large earthquakes. Normal mode spectra are split due to Earth's rotation, ellipticity, and heterogeneity. The normal mode splitting is visualized through splitting functions, which represent the local radial average of Earth's structure seen by a mode of vibration. The analysis of the splitting of normal modes can provide unique information about the lateral variation of the Earth's elastic properties that cannot be directly imaged in body wave tomographic images. The non-linear iterative spectral fitting of the observed complex spectra and autoregressive linear inversion have been widely utilized to compute the Earth's 3-D structure. However, the non-linear inversion requires a model of the earthquake source and the retrieved 3-D structure is sensitive to the initial constraints. In contrast, the autoregressive linear inversion does not require the source model. However, this method requires many events to achieve full convergence. In addition, significant disagreement exists between different studies because of the non-uniqueness of the problem and limitations of different methods. We thus apply the neighbourhood algorithm (NA) to measure splitting functions. The NA is an efficient model space search technique and works in two steps: In the first step, the algorithm finds all the models compatible with given data while the posterior probability density of the model parameters are obtained in the second step. The NA can address the problem of non-uniqueness by taking advantage of random sampling of the full model space. The parameter trade-offs are conveniently visualized using joint marginal distributions. In addition, structure coefficients uncertainties can be extracted from the posterior probability distribution. After demonstrating the feasibility of NA with synthetic examples, we compute the splitting functions for the mode 13S2 (sensitive to the inner core) from several large

  14. On the normal modes of Laplace's tidal equations for zonal wavenumber zero

    NASA Technical Reports Server (NTRS)

    Tanaka, H. L.; Kasahara, Akira

    1992-01-01

    The characteristic differences between two different rotational modes of Laplace's tidal equations for wavenumber m = 0, called the K- and the S-modes, are compared in their energy ratio and structures. It is shown that the K-mode representation captures most of the observed zonal energy with a few terms, whereas the S-mode representation requires many terms. For small vertical scale components, the K-mode series converges faster than the S-mode series. Attention is also given to the differences between the energy spectra projected upon the K- and S-modes and the merits of each set as expansion functions for the zonal atmospheric motions.

  15. Dynamic elastic moduli in magnetic gels: Normal modes and linear response.

    PubMed

    Pessot, Giorgio; Löwen, Hartmut; Menzel, Andreas M

    2016-09-14

    In the perspective of developing smart hybrid materials with customized features, ferrogels and magnetorheological elastomers allow a synergy of elasticity and magnetism. The interplay between elastic and magnetic properties gives rise to a unique reversible control of the material behavior by applying an external magnetic field. Albeit few works have been performed on the time-dependent properties so far, understanding the dynamic behavior is the key to model many practical situations, e.g., applications as vibration absorbers. Here we present a way to calculate the frequency-dependent elastic moduli based on the decomposition of the linear response to an external stress in normal modes. We use a minimal three-dimensional dipole-spring model to theoretically describe the magnetic and elastic interactions on the mesoscopic level. Specifically, the magnetic particles carry permanent magnetic dipole moments and are spatially arranged in a prescribed way, before they are linked by elastic springs. An external magnetic field aligns the magnetic moments. On the one hand, we study regular lattice-like particle arrangements to compare with previous results in the literature. On the other hand, we calculate the dynamic elastic moduli for irregular, more realistic particle distributions. Our approach measures the tunability of the linear dynamic response as a function of the particle arrangement, the system orientation with respect to the external magnetic field, as well as the magnitude of the magnetic interaction between the particles. The strength of the present approach is that it explicitly connects the relaxational modes of the system with the rheological properties as well as with the internal rearrangement of the particles in the sample, providing new insight into the dynamics of these remarkable materials. PMID:27634276

  16. Dynamic elastic moduli in magnetic gels: Normal modes and linear response

    NASA Astrophysics Data System (ADS)

    Pessot, Giorgio; Löwen, Hartmut; Menzel, Andreas M.

    2016-09-01

    In the perspective of developing smart hybrid materials with customized features, ferrogels and magnetorheological elastomers allow a synergy of elasticity and magnetism. The interplay between elastic and magnetic properties gives rise to a unique reversible control of the material behavior by applying an external magnetic field. Albeit few works have been performed on the time-dependent properties so far, understanding the dynamic behavior is the key to model many practical situations, e.g., applications as vibration absorbers. Here we present a way to calculate the frequency-dependent elastic moduli based on the decomposition of the linear response to an external stress in normal modes. We use a minimal three-dimensional dipole-spring model to theoretically describe the magnetic and elastic interactions on the mesoscopic level. Specifically, the magnetic particles carry permanent magnetic dipole moments and are spatially arranged in a prescribed way, before they are linked by elastic springs. An external magnetic field aligns the magnetic moments. On the one hand, we study regular lattice-like particle arrangements to compare with previous results in the literature. On the other hand, we calculate the dynamic elastic moduli for irregular, more realistic particle distributions. Our approach measures the tunability of the linear dynamic response as a function of the particle arrangement, the system orientation with respect to the external magnetic field, as well as the magnitude of the magnetic interaction between the particles. The strength of the present approach is that it explicitly connects the relaxational modes of the system with the rheological properties as well as with the internal rearrangement of the particles in the sample, providing new insight into the dynamics of these remarkable materials.

  17. Estimation of Radiated Energy of Recent Great Earthquakes Using the Normal-mode Theory

    NASA Astrophysics Data System (ADS)

    Rivera, L. A.; Kanamori, H.

    2014-12-01

    Despite its fundamental importance in seismology, accurate estimation of radiated energy remains challenging. The interaction of the elastic field with the near-source structure, especially the free surface, makes the radiation field very complex. Here we address this problem using the normal-mode theory. Radiated energy estimations require a detailed finite source model for the spatial and temporal slip distribution. We use the slip models for recent great earthquakes provided by various investigators. We place a slip model in a spherically symmetric Earth (PREM), and compute the radiated energy by modal summation. For each mode, the volume integral of the energy density over the Earth's volume can be obtained analytically. The final expression involves a sum over the source patches nested in the modal summation itself. In practice we perform modal summation up to 80 mHz. We explore the effect of several factors such as the focal mechanism, the source depth, the source duration, the source directivity and the seismic moment. Not surprisingly, the source depth plays a key role. The effect can be very significant for events presenting large slip at shallow depths. Deep earthquakes and strike-slip earthquakes are essentially unaffected by the free surface. Similar to the situation in moment tensor determinations, shallow dipping reverse or normal focal mechanisms can be heavily affected. The preliminary estimates of the radiated energy for the frequency ≤ 80 mHz are; the 2004 Sumatra earthquake, 8.3x1016 J (average for 2 rupture models), the 2010 Maule, 1.6x1017 J (2), the 2011 Tohoku-oki, 1.1x1017 J (5), the 2012 Sumatra, 2.4x1017 J (2), the 1994 Bolivia, 4.1x1015 J (1), the 2013 Okhotsk, 2.0x1016 J (1), and the 2010 Mentawai, 2.9x1014 J (1). To obtain the total radiated energy, the radiated energy for frequency ≥ 80 mHz estimated with other methods (e.g., integration of velocity records) needs to be added.

  18. Kelvin waves: a comparison study between SABER and normal mode analysis of ECMWF data

    NASA Astrophysics Data System (ADS)

    Blaauw, Marten; Garcia, Rolando; Zagar, Nedjeljka; Tribbia, Joe

    2014-05-01

    Equatorial Kelvin waves spectra are sensitive to the multi-scale variability of their source of tropical convective forcing. Moreover, Kelvin wave spectra are modified upward by changes in the background winds and stability. Recent high resolution data from observations as well as analyses are capable of resolving the slower Kelvin waves with shorter vertical wavelength near the tropical tropopause. In this presentation, results from a quantitive comparison study of stratospheric Kelvin waves in satellite data (SABER) and analysis data from the ECMWF operational archive will be shown. Temperature data from SABER is extracted over a six year period (2007-2012) with an effective vertical resolution of 2 km. Spectral power of stratospheric Kelvin waves in SABER data is isolated by selecting symmetric and eastward spectral components in the 8-20 days range. Global data from ECMWF operational analysis is extracted for the same six years on 91 model levels (top level at 0.01 hPa) and 25 km horizontal resolution. Using three-dimensional orthogonal normal-mode expansions, the input mass and wind data from ECMWF is projected onto balanced rotational modes and unbalanced inertia-gravity modes, including spectral data for pure Kelvin waves. The results show good agreement between Kelvin waves in SABER and ECMWF analyses data for: (i) the frequency shift of Kelvin wave variance with height and (ii) vertical wavelengths. Variability with respect to QBO will also be discussed. In a previous study, discrepancies in the upper stratosphere were found to be 60% and are found here to be 10% (8-20 day averaged value), which can be explained by the better stratosphere representation in the 91 model level version of the ECMWF operational model. New discrepancies in Kelvin wave variance are found in the lower stratosphere at 20 km. Averaged spectral power over the 8-20 day range is found to be 35% higher in ECMWF compared to SABER data. We compared results at 20 km with additional

  19. Multi-scaled normal mode analysis method for dynamics simulation of protein-membrane complexes: A case study of potassium channel gating motion correlations

    SciTech Connect

    Wu, Xiaokun; Han, Min; Ming, Dengming

    2015-10-07

    Membrane proteins play critically important roles in many cellular activities such as ions and small molecule transportation, signal recognition, and transduction. In order to fulfill their functions, these proteins must be placed in different membrane environments and a variety of protein-lipid interactions may affect the behavior of these proteins. One of the key effects of protein-lipid interactions is their ability to change the dynamics status of membrane proteins, thus adjusting their functions. Here, we present a multi-scaled normal mode analysis (mNMA) method to study the dynamics perturbation to the membrane proteins imposed by lipid bi-layer membrane fluctuations. In mNMA, channel proteins are simulated at all-atom level while the membrane is described with a coarse-grained model. mNMA calculations clearly show that channel gating motion can tightly couple with a variety of membrane deformations, including bending and twisting. We then examined bi-channel systems where two channels were separated with different distances. From mNMA calculations, we observed both positive and negative gating correlations between two neighboring channels, and the correlation has a maximum as the channel center-to-center distance is close to 2.5 times of their diameter. This distance is larger than recently found maximum attraction distance between two proteins embedded in membrane which is 1.5 times of the protein size, indicating that membrane fluctuation might impose collective motions among proteins within a larger area. The hybrid resolution feature in mNMA provides atomic dynamics information for key components in the system without costing much computer resource. We expect it to be a conventional simulation tool for ordinary laboratories to study the dynamics of very complicated biological assemblies. The source code is available upon request to the authors.

  20. Multi-scaled normal mode analysis method for dynamics simulation of protein-membrane complexes: A case study of potassium channel gating motion correlations

    NASA Astrophysics Data System (ADS)

    Wu, Xiaokun; Han, Min; Ming, Dengming

    2015-10-01

    Membrane proteins play critically important roles in many cellular activities such as ions and small molecule transportation, signal recognition, and transduction. In order to fulfill their functions, these proteins must be placed in different membrane environments and a variety of protein-lipid interactions may affect the behavior of these proteins. One of the key effects of protein-lipid interactions is their ability to change the dynamics status of membrane proteins, thus adjusting their functions. Here, we present a multi-scaled normal mode analysis (mNMA) method to study the dynamics perturbation to the membrane proteins imposed by lipid bi-layer membrane fluctuations. In mNMA, channel proteins are simulated at all-atom level while the membrane is described with a coarse-grained model. mNMA calculations clearly show that channel gating motion can tightly couple with a variety of membrane deformations, including bending and twisting. We then examined bi-channel systems where two channels were separated with different distances. From mNMA calculations, we observed both positive and negative gating correlations between two neighboring channels, and the correlation has a maximum as the channel center-to-center distance is close to 2.5 times of their diameter. This distance is larger than recently found maximum attraction distance between two proteins embedded in membrane which is 1.5 times of the protein size, indicating that membrane fluctuation might impose collective motions among proteins within a larger area. The hybrid resolution feature in mNMA provides atomic dynamics information for key components in the system without costing much computer resource. We expect it to be a conventional simulation tool for ordinary laboratories to study the dynamics of very complicated biological assemblies. The source code is available upon request to the authors.

  1. Multi-scaled normal mode analysis method for dynamics simulation of protein-membrane complexes: A case study of potassium channel gating motion correlations.

    PubMed

    Wu, Xiaokun; Han, Min; Ming, Dengming

    2015-10-01

    Membrane proteins play critically important roles in many cellular activities such as ions and small molecule transportation, signal recognition, and transduction. In order to fulfill their functions, these proteins must be placed in different membrane environments and a variety of protein-lipid interactions may affect the behavior of these proteins. One of the key effects of protein-lipid interactions is their ability to change the dynamics status of membrane proteins, thus adjusting their functions. Here, we present a multi-scaled normal mode analysis (mNMA) method to study the dynamics perturbation to the membrane proteins imposed by lipid bi-layer membrane fluctuations. In mNMA, channel proteins are simulated at all-atom level while the membrane is described with a coarse-grained model. mNMA calculations clearly show that channel gating motion can tightly couple with a variety of membrane deformations, including bending and twisting. We then examined bi-channel systems where two channels were separated with different distances. From mNMA calculations, we observed both positive and negative gating correlations between two neighboring channels, and the correlation has a maximum as the channel center-to-center distance is close to 2.5 times of their diameter. This distance is larger than recently found maximum attraction distance between two proteins embedded in membrane which is 1.5 times of the protein size, indicating that membrane fluctuation might impose collective motions among proteins within a larger area. The hybrid resolution feature in mNMA provides atomic dynamics information for key components in the system without costing much computer resource. We expect it to be a conventional simulation tool for ordinary laboratories to study the dynamics of very complicated biological assemblies. The source code is available upon request to the authors. PMID:26450298

  2. Multi-scaled normal mode analysis method for dynamics simulation of protein-membrane complexes: A case study of potassium channel gating motion correlations.

    PubMed

    Wu, Xiaokun; Han, Min; Ming, Dengming

    2015-10-01

    Membrane proteins play critically important roles in many cellular activities such as ions and small molecule transportation, signal recognition, and transduction. In order to fulfill their functions, these proteins must be placed in different membrane environments and a variety of protein-lipid interactions may affect the behavior of these proteins. One of the key effects of protein-lipid interactions is their ability to change the dynamics status of membrane proteins, thus adjusting their functions. Here, we present a multi-scaled normal mode analysis (mNMA) method to study the dynamics perturbation to the membrane proteins imposed by lipid bi-layer membrane fluctuations. In mNMA, channel proteins are simulated at all-atom level while the membrane is described with a coarse-grained model. mNMA calculations clearly show that channel gating motion can tightly couple with a variety of membrane deformations, including bending and twisting. We then examined bi-channel systems where two channels were separated with different distances. From mNMA calculations, we observed both positive and negative gating correlations between two neighboring channels, and the correlation has a maximum as the channel center-to-center distance is close to 2.5 times of their diameter. This distance is larger than recently found maximum attraction distance between two proteins embedded in membrane which is 1.5 times of the protein size, indicating that membrane fluctuation might impose collective motions among proteins within a larger area. The hybrid resolution feature in mNMA provides atomic dynamics information for key components in the system without costing much computer resource. We expect it to be a conventional simulation tool for ordinary laboratories to study the dynamics of very complicated biological assemblies. The source code is available upon request to the authors.

  3. Wave normal angles of whistler mode chorus rising and falling tones

    NASA Astrophysics Data System (ADS)

    Taubenschuss, Ulrich; Khotyaintsev, Yuri V.; Santolík, Ondrej; Vaivads, Andris; Cully, Christopher M.; Contel, Olivier Le; Angelopoulos, Vassilis

    2014-12-01

    We present a study of wave normal angles (θk) of whistler mode chorus emission as observed by Time History of Events and Macroscale Interactions during Substorms (THEMIS) during the year 2008. The three inner THEMIS satellites THA, THD, and THE usually orbit Earth close to the dipole magnetic equator (±20°), covering a large range of L shells from the plasmasphere out to the magnetopause. Waveform measurements of electric and magnetic fields enable a detailed polarization analysis of chorus below 4 kHz. When displayed in a frequency-θk histogram, four characteristic regions of occurrence are evident. They are separated by gaps at f/fc,e≈0.5 (f is the chorus frequency, fc,e is the local electron cyclotron frequency) and at θk˜40°. Below θk˜40°, the average value for θk is predominantly field aligned, but slightly increasing with frequency toward half of fc,e (θk up to 20°). Above half of fc,e, the average θk is again decreasing with frequency. Above θk˜40°, wave normal angles are usually close to the resonance cone angle. Furthermore, we present a detailed comparison of electric and magnetic fields of chorus rising and falling tones. Falling tones exhibit peaks in occurrence solely for θk>40° and are propagating close to the resonance cone angle. Nevertheless, when comparing rising tones to falling tones at θk>40°, the ratio of magnetic to electric field shows no significant differences. Thus, we conclude that falling tones are generated under similar conditions as rising tones, with common source regions close to the magnetic equatorial plane.

  4. Vertical normal modes of a mesoscale model using a scaled height coordinate

    NASA Technical Reports Server (NTRS)

    Lipton, A. E.; Pielke, R. A.

    1986-01-01

    Vertical modes were derived for a version of the Colorado State Regional Atmospheric Mesoscale Modeling System. The impacts of three options for dealing with the upper boundary of the model were studied. The standard model formulation holds pressure constant at a fixed altitude near the model top, and produces a fastest mode with a speed of about 90 m/sec. An alternative formulation, which allows for an external mode, could require recomputation of vertical modes for every surface elevation on the horizontal grid unless the modes are derived in a particular way. These results have bearing on the feasibility of applying vertical mode initialization to models with scaled height coordinates.

  5. Characterizing structure connectivity correlation with the default mode network in Alzheimer's patients and normal controls

    NASA Astrophysics Data System (ADS)

    Guo, Jia; Xu, Peng; Song, Chao; Yao, Li; Zhao, Xiaojie

    2012-03-01

    Magnetic resonance diffusion tensor imaging (DTI) is a kind of effective measure to do non-invasive investigation on brain fiber structure at present. Studies of fiber tracking based on DTI showed that there was structural connection of white matter fiber among the nodes of resting-state functional network, denoting that the connection of white matter was the basis of gray matter regions in functional network. Nevertheless, relationship between these structure connectivity regions and functional network has not been clearly indicated. Moreover, research of fMRI found that activation of default mode network (DMN) in Alzheimer's disease (AD) was significantly descended, especially in hippocampus and posterior cingulated cortex (PCC). The relationship between this change of DMN activity and structural connection among functional networks needs further research. In this study, fast marching tractography (FMT) algorithm was adopted to quantitative calculate fiber connectivity value between regions, and hippocampus and PCC which were two important regions in DMN related with AD were selected to compute white matter connection region between them in elderly normal control (NC) and AD patient. The fiber connectivity value was extracted to do the correlation analysis with activity intensity of DMN. Results showed that, between PCC and hippocampus of NC, there exited region with significant high connectivity value of white matter fiber whose performance has relatively strong correlation with the activity of DMN, while there was no significant white matter connection region between them for AD patient which might be related with reduced network activation in these two regions of AD.

  6. Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view

    SciTech Connect

    Chen, Yu-Chun; Tang, Ping-Han; Wu, Ten-Ming

    2013-11-28

    By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

  7. Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view.

    PubMed

    Chen, Yu-Chun; Tang, Ping-Han; Wu, Ten-Ming

    2013-11-28

    By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

  8. Search for solar normal modes in low-frequency seismic spectra

    NASA Astrophysics Data System (ADS)

    Caton, Ross C.

    We use seismic array processing methods to attempt to enhance very low frequency harmonic signals (0-400 microhertz, also ?Hz or uHz) recorded on broadband seismic arrays. Since the discovery of this phenomenon in the 1990s, harmonic signals at these very low frequencies have come to be known as the Earth's "hum." A number of hypotheses have been suggested for the Earth's hum, including forcing by atmospheric turbulence, ocean waves, and, most recently, the Sun. We test the solar hypothesis by searching for statistically significant harmonic lines that correlate with independently observed solar free oscillations. The solar model assumes that free oscillations of the sun modulate the solar wind, producing pure harmonic components of Earth's magnetic field that are postulated to couple to the ground by electromagnetic induction. In this thesis we search the multitaper spectrum of stacks of seismic instruments for solar normal frequencies. We use a median stack instead of the more conventional mean because a more robust estimate of center is required for these low signal-to-noise data with occasional transients. A key advantage of a stack is that data gaps are easily ignored when computing the beam. Results from a stack of 18 Transportable Array stations show multiple possible g-mode detections at the 95-99% confidence level. We are presently applying this method to data from the Homestake Mine array, and may also do so with data from a broadband borehole array currently operating at Pinon Flats, California.

  9. Comparison of intrinsic dynamics of cytochrome p450 proteins using normal mode analysis

    PubMed Central

    Dorner, Mariah E; McMunn, Ryan D; Bartholow, Thomas G; Calhoon, Brecken E; Conlon, Michelle R; Dulli, Jessica M; Fehling, Samuel C; Fisher, Cody R; Hodgson, Shane W; Keenan, Shawn W; Kruger, Alyssa N; Mabin, Justin W; Mazula, Daniel L; Monte, Christopher A; Olthafer, Augustus; Sexton, Ashley E; Soderholm, Beatrice R; Strom, Alexander M; Hati, Sanchita

    2015-01-01

    Cytochrome P450 enzymes are hemeproteins that catalyze the monooxygenation of a wide-range of structurally diverse substrates of endogenous and exogenous origin. These heme monooxygenases receive electrons from NADH/NADPH via electron transfer proteins. The cytochrome P450 enzymes, which constitute a diverse superfamily of more than 8,700 proteins, share a common tertiary fold but < 25% sequence identity. Based on their electron transfer protein partner, cytochrome P450 proteins are classified into six broad classes. Traditional methods of pro are based on the canonical paradigm that attributes proteins' function to their three-dimensional structure, which is determined by their primary structure that is the amino acid sequence. It is increasingly recognized that protein dynamics play an important role in molecular recognition and catalytic activity. As the mobility of a protein is an intrinsic property that is encrypted in its primary structure, we examined if different classes of cytochrome P450 enzymes display any unique patterns of intrinsic mobility. Normal mode analysis was performed to characterize the intrinsic dynamics of five classes of cytochrome P450 proteins. The present study revealed that cytochrome P450 enzymes share a strong dynamic similarity (root mean squared inner product > 55% and Bhattacharyya coefficient > 80%), despite the low sequence identity (< 25%) and sequence similarity (< 50%) across the cytochrome P450 superfamily. Noticeable differences in Cα atom fluctuations of structural elements responsible for substrate binding were noticed. These differences in residue fluctuations might be crucial for substrate selectivity in these enzymes. PMID:26130403

  10. Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view

    NASA Astrophysics Data System (ADS)

    Chen, Yu-Chun; Tang, Ping-Han; Wu, Ten-Ming

    2013-11-01

    By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

  11. Spherical harmonic stacking for the singlets of Earth's normal modes of free oscillation

    NASA Astrophysics Data System (ADS)

    Chao, Benjamin F.; Ding, Hao

    2014-08-01

    We extend the spherical harmonic stacking (SHS) method of Buland et al. (1979) for the radial (vertical) component in the seismogram to the transverse (horizontal) components of the displacement field. Taking advantage of the orthogonality of the spherical harmonic functions (scalar and vectorial), SHS isolates and accentuates the signals of individual singlets of the Earth's normal modes of free oscillation. We apply the SHS on the broadband Incorporated Research Institutions for Seismology (IRIS) seismograms from up to 97 IRIS seismic stations for the 2004 Sumatra-Andaman earthquake, in experiments targeted to spheroidal as well as toroidal modes—2S1, 0S3, 2S2, 3S1, 1S3, 0T2, and 0T3. We report the complete resolution of the singlet frequencies of these multiplets, some for the first time, and estimate the singlets' complex frequencies using the frequency domain autoregressive method of Chao and Gilbert (1980). The latter contain useful information to be used in inversions for the 3-D structure of the Earth's interior.

  12. Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution.

    PubMed

    McCullagh, Peter; Lake, Peter T; McCullagh, Martin

    2016-09-13

    An analytic method to assign optimal coarse-grained charges based on electrostatic potential matching is presented. This solution is the infinite size and density limit of grid-integration charge-fitting and is computationally more efficient by several orders of magnitude. The solution is also minimized with respect to coarse-grained positions which proves to be an extremely important step in reproducing the all-atom electrostatic potential. The joint optimal-charge optimal-position coarse-graining procedure is applied to a number of aggregating proteins using single-site per amino acid resolution. These models provide a good estimate of both the vacuum and Debye-Hückel screened all-atom electrostatic potentials in the vicinity and in the far-field of the protein. Additionally, these coarse-grained models are shown to approximate the all-atom dimerization electrostatic potential energy of 10 aggregating proteins with good accuracy.

  13. Normal modes of oscillation of the Asinelli and Garisenda towers in Bologna (Italy)

    NASA Astrophysics Data System (ADS)

    Morelli, A.; Azzara, R. M.; Cavaliere, A.; Zaccarelli, L.

    2013-12-01

    The Asinelli and Garisenda medieval towers represent the best-know city landmark in Bologna. Asinelli is also known to physics historians for early experiments on free fall of bodies for the first measurements of g (Giovanni Battista Riccioli, ca. 1650) and proof of Earth rotation (Giovanni Battista Guglielmini, 1791). The Two Towers (as they are commonly known) are essentially tall, square cross-section hollow masonry cuboids. Taller Asinelli, built between 1109 and 1119, is 97 m high, with an overhang of 2.2 m, while more seriously leaning Garisenda has an overhang of 3.2 m with a heigth of 48 m. During the summer of 2012 -- in the aftermath of two M≈6 earthquakes occurred in the proximity of the city -- the permanent engineering monitoring system of the towers has been temporarily supplemented by 6 seismometric stations installed at different levels inside the masonry buildings, to study their dynamical response to induced vibrations. We have thus been able to observe and measure the oscillation of the two towers excited by ambient noise, mostly due to city traffic. The two towers show similar behaviour, more clear in taller Asinelli. The first three flexural normal modes of oscillation, and the first torsional mode, can easily be detected. Their frequencies are split because of the asymmetry due to leaning of the tower. This asymmetry produces slightly different frequencies of oscillation in two orthogonal directions, quite consistent with preliminary dynamical modeling. Horizontal particle-motion polarization plots clearly show the cyclic energy transfer between these two degrees of freedom of the system. Oscillations of taller Asinelli influence its close sister, such that the Asinelli spectral signature can also be easily recognized in the motion recorded at the base of Garisenda, overimposed over Garisenda own free oscillations. Horizontal component polarization analysis done simultaneously at the two ground-level stations often point to a nearby common

  14. Normal mode analysis of macromolecular systems with the mobile block Hessian method

    NASA Astrophysics Data System (ADS)

    Ghysels, An; Van Speybroeck, Veronique; Van Neck, Dimitri; Brooks, Bernard R.; Waroquier, Michel

    2015-01-01

    Until recently, normal mode analysis (NMA) was limited to small proteins, not only because the required energy minimization is a computationally exhausting task, but also because NMA requires the expensive diagonalization of a 3Na×3Na matrix with Na the number of atoms. A series of simplified models has been proposed, in particular the Rotation-Translation Blocks (RTB) method by Tama et al. for the simulation of proteins. It makes use of the concept that a peptide chain or protein can be seen as a subsequent set of rigid components, i.e. the peptide units. A peptide chain is thus divided into rigid blocks with six degrees of freedom each. Recently we developed the Mobile Block Hessian (MBH) method, which in a sense has similar features as the RTB method. The main difference is that MBH was developed to deal with partially optimized systems. The position/orientation of each block is optimized while the internal geometry is kept fixed at a plausible - but not necessarily optimized - geometry. This reduces the computational cost of the energy minimization. Applying the standard NMA on a partially optimized structure however results in spurious imaginary frequencies and unwanted coordinate dependence. The MBH avoids these unphysical effects by taking into account energy gradient corrections. Moreover the number of variables is reduced, which facilitates the diagonalization of the Hessian. In the original implementation of MBH, atoms could only be part of one rigid block. The MBH is now extended to the case where atoms can be part of two or more blocks. Two basic linkages can be realized: (1) blocks connected by one link atom, or (2) by two link atoms, where the latter is referred to as the hinge type connection. In this work we present the MBH concept and illustrate its performance with the crambin protein as an example.

  15. Normal modes of the atmosphere as estimated by principal oscillation patterns and derived from quasigeostrophic theory

    SciTech Connect

    Schnur, R.; Storch, H. von ); Schmitz, G.; Grieger, N. )

    1993-08-01

    The principal oscillation pattern (POP) analysis is a technique to empirically identify time-dependent spatial patterns in a multivariate time series of geophysical or other data. In order to investigate medium-scale and synoptic waves in the atmosphere it has been applied to tropospheric geopotential height fields of ECMWF analyses from 1984 to 1987. The data have been subjected to zonal Fourier decomposition and to time filtering so that variations with periods between 3 and 25 days were retained. Analyses have been performed separately for each zonal wavenumber 5-9 on the Northern Hemisphere in winter and on the Southern Hemisphere in summer (DJF). POPs can be seen as normal modes of a linear approximation to a more complex dynamical system. The system matrix is estimated from observations of nature. This concept is compared with conventional stability analysis where the system matrix of the linear system is derived from theoretical, in this case quasigeostrophic, reasoning. Only the mean basic flow depends on time- and space-averaged fields of observed wind and temperature from the ECMWF data. It turns out that the most significant POPs are very similar in time and spatial structure to the most unstable waves in the stability analysis. They describe the linear growth phase of baroclinic, unstable waves that propagate eastward with periods of 3-7 days. Since the POPs are purely derived from observations, the results indicate the appropriateness of the assumptions usually made in linear stability analysis of zonally symmetric flows to explain high-frequency atmospheric fluctuations. Moreover, the POP analysis reveals patterns that are not found in the linear stability analysis. These can possibly be attributed to the nonlinear decay phase of baroclinic waves. Eliassen-Palm cross sections help clarify the interpretation of the POPs in terms of the life cycle of nonlinear baroclinic waves. 24 refs., 14 figs.

  16. Normal mode analysis of macromolecular systems with the mobile block Hessian method

    SciTech Connect

    Ghysels, An; Van Speybroeck, Veronique; Van Neck, Dimitri; Waroquier, Michel; Brooks, Bernard R.

    2015-01-22

    Until recently, normal mode analysis (NMA) was limited to small proteins, not only because the required energy minimization is a computationally exhausting task, but also because NMA requires the expensive diagonalization of a 3N{sub a}×3N{sub a} matrix with N{sub a} the number of atoms. A series of simplified models has been proposed, in particular the Rotation-Translation Blocks (RTB) method by Tama et al. for the simulation of proteins. It makes use of the concept that a peptide chain or protein can be seen as a subsequent set of rigid components, i.e. the peptide units. A peptide chain is thus divided into rigid blocks with six degrees of freedom each. Recently we developed the Mobile Block Hessian (MBH) method, which in a sense has similar features as the RTB method. The main difference is that MBH was developed to deal with partially optimized systems. The position/orientation of each block is optimized while the internal geometry is kept fixed at a plausible - but not necessarily optimized - geometry. This reduces the computational cost of the energy minimization. Applying the standard NMA on a partially optimized structure however results in spurious imaginary frequencies and unwanted coordinate dependence. The MBH avoids these unphysical effects by taking into account energy gradient corrections. Moreover the number of variables is reduced, which facilitates the diagonalization of the Hessian. In the original implementation of MBH, atoms could only be part of one rigid block. The MBH is now extended to the case where atoms can be part of two or more blocks. Two basic linkages can be realized: (1) blocks connected by one link atom, or (2) by two link atoms, where the latter is referred to as the hinge type connection. In this work we present the MBH concept and illustrate its performance with the crambin protein as an example.

  17. Transverse, normal modes of vibration of a cantilever Timoshenko beam with a mass elastically mounted at the free end

    NASA Astrophysics Data System (ADS)

    Rossit, C. A.; Laura, P. A. A.

    2001-12-01

    An exact solution for the title problem is obtained by means of the classical eigenfunction approach. The natural frequencies are computed for a wide range of the intervening mechanical and geometric parameters. Normal modes of transverse vibration are plotted for some cases of practical interest. The problem is technically important in several areas of applied science and technology.

  18. Folding of proteins with an all-atom Go-model.

    PubMed

    Wu, L; Zhang, J; Qin, M; Liu, F; Wang, W

    2008-06-21

    The Go-like potential at a residual level has been successfully applied to the folding of proteins in many previous works. However, taking into consideration more detailed structural information in the atomic level, the definition of contacts used in these traditional Go-models may not be suitable for all-atom simulations. Here, in this work, we develop a rational definition of contacts considering the screening effect in the crowded intramolecular environment. In such a scheme, a large amount of screened atom pairs are excluded and the number of contacts is decreased compared to the case of the traditional definition. These contacts defined by such a new definition are compatible with the all-atom representation of protein structures. To verify the rationality of the new definition of contacts, the folding of proteins CI2 and SH3 is simulated by all-atom molecular dynamics simulations. A high folding cooperativity and good correlation of the simulated Phi-values with those obtained experimentally, especially for CI2, are found. This suggests that the all-atom Go-model is improved compared to the traditional Go-model. Based on the comparison of the Phi-values, the roles of side chains in the folding are discussed, and it is concluded that the side-chain structures are more important for local contacts in determining the transition state structures. Moreover, the relations between side chain and backbone orderings are also discussed.

  19. On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.

    PubMed

    Kletenik-Edelman, Orly; Reichman, David R; Rabani, Eran

    2011-01-28

    A novel quantum mode coupling theory combined with a kinetic approach is developed for the description of collective density fluctuations in quantum liquids characterized by Boltzmann statistics. Three mode-coupling approximations are presented and applied to study the dynamic response of para-hydrogen near the triple point and normal liquid helium above the λ-transition. The theory is compared with experimental results and to the exact imaginary time data generated by path integral Monte Carlo simulations. While for liquid para-hydrogen the combination of kinetic and quantum mode-coupling theory provides semi-quantitative results for both short and long time dynamics, it fails for normal liquid helium. A discussion of this failure based on the ideal gas limit is presented. PMID:21280769

  20. On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.

    PubMed

    Kletenik-Edelman, Orly; Reichman, David R; Rabani, Eran

    2011-01-28

    A novel quantum mode coupling theory combined with a kinetic approach is developed for the description of collective density fluctuations in quantum liquids characterized by Boltzmann statistics. Three mode-coupling approximations are presented and applied to study the dynamic response of para-hydrogen near the triple point and normal liquid helium above the λ-transition. The theory is compared with experimental results and to the exact imaginary time data generated by path integral Monte Carlo simulations. While for liquid para-hydrogen the combination of kinetic and quantum mode-coupling theory provides semi-quantitative results for both short and long time dynamics, it fails for normal liquid helium. A discussion of this failure based on the ideal gas limit is presented.

  1. The quasi-normal modes of charged scalar fields in Kerr-Newman black hole and its geometric interpretation

    NASA Astrophysics Data System (ADS)

    Zhao, Peng; Tian, Yu; Wu, Xiaoning; Sun, Zhao-Yong

    2015-11-01

    It is well-known that there is a geometric correspondence between high-frequency quasi-normal modes (QNMs) and null geodesics (spherical photon orbits). In this paper, we generalize such correspondence to charged scalar field in Kerr-Newman space-time. In our case, the particle and black hole are all charged, so one should consider non-geodesic orbits. Using the WKB approximation, we find that the real part of quasi-normal frequency corresponds to the orbits frequency, the imaginary part of the frequency corresponds to the Lyapunov exponent of these orbits and the eigenvalue of angular equation corresponds to carter constant. From the properties of the imaginary part of quasi-normal frequency of charged massless scalar field, we can still find that the QNMs of charged massless scalar field possess the zero damping modes in extreme Kerr-Newman spacetime under certain condition which has been fixed in this paper.

  2. The influence of phase-locking on internal resonance from a nonlinear normal mode perspective

    NASA Astrophysics Data System (ADS)

    Hill, T. L.; Neild, S. A.; Cammarano, A.; Wagg, D. J.

    2016-09-01

    When a nonlinear system is expressed in terms of the modes of the equivalent linear system, the nonlinearity often leads to modal coupling terms between the linear modes. In this paper it is shown that, for a system to exhibit an internal resonance between modes, a particular type of nonlinear coupling term is required. Such terms impose a phase condition between linear modes, and hence are denoted phase-locking terms. The effect of additional modes that are not coupled via phase-locking terms is then investigated by considering the backbone curves of the system. Using the example of a two-mode model of a taut horizontal cable, the backbone curves are derived for both the case where phase-locked coupling terms exist, and where there are no phase-locked coupling terms. Following this, an analytical method for determining stability is used to show that phase-locking terms are required for internal resonance to occur. Finally, the effect of non-phase-locked modes is investigated and it is shown that they lead to a stiffening of the system. Using the cable example, a physical interpretation of this is provided.

  3. Black-hole normal modes: A WKB approach. III. The Reissner-Nordström black hole

    NASA Astrophysics Data System (ADS)

    Kokkotas, Kostas D.; Schutz, Bernard F.

    1988-06-01

    Complex frequencies of the normal modes of the Reissner-Nordström black hole are computed by two independent methods. The first is a high-order WKB approach devised by Schutz and Will and extended by Iyer and Will for the Schwarzschild case. The second is direct numerical integration using a method developed by Chandrasekhar and Detweiler, thereby extending earlier results of Gunter. The WKB results agree with the numerical ones with an error less than 1% for the lowest-order modes. For somewhat higher orders, the numerical techniques fail but the WKB method continues to give eigenfrequencies that should be reasonably accurate.

  4. Joint inversion of normal-mode and finite-frequency S-wave data using an irregular tomographic grid

    NASA Astrophysics Data System (ADS)

    Zaroli, Christophe; Lambotte, Sophie; Lévêque, Jean-Jacques

    2015-12-01

    Global-scale tomographic models should aim at satisfying the full seismic spectrum. For this purpose, and to better constrain isotropic 3-D variations of shear velocities in the mantle, we tackle a joint inversion of spheroidal normal-mode structure coefficients and multiple-frequency S-wave delay times. In all previous studies for which normal modes were jointly inverted for, with body and/or surface waves, the mantle was laterally parametrized with uniform basis functions, such as spherical harmonics, equal-area blocks and evenly spaced spherical splines. In particular, spherical harmonics naturally appear when considering the Earth's free oscillations. However, progress towards higher resolution joint tomography requires a movement away from such uniform parametrization to overcome its computational inefficiency to adapt to local variations in resolution. The main goal of this study is to include normal modes into a joint inversion based upon a non-uniform parametrization that is adapted to the spatially varying smallest resolving length of the data. Thus, we perform the first joint inversion of normal-mode and body-wave data using an irregular tomographic grid, optimized according to ray density. We show how to compute the projection of 3-D sensitivity kernels for both data sets onto our parametrization made up of spherical layers spanned with irregular Delaunay triangulations. This approach, computationally efficient, allows us to map into the joint model multiscale structural informations from data including periods in the 10-51 s range for body waves and 332-2134 s for normal modes. Tomographic results are focused on the 400-2110 km depth range, where our data coverage is the most relevant. We discuss the potential of a better resolution where the grid is fine, compared to spherical harmonics up to degree 40, as the number of model parameters is similar. Our joint model seems to contain coherent structural components beyond degree 40, such as those related

  5. Stable, accurate and efficient computation of normal modes for horizontal stratified models

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Chen, Xiaofei

    2016-06-01

    We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of "family of secular functions" that we herein call "adaptive mode observers", is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of "turning point", our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.

  6. Stable, accurate and efficient computation of normal modes for horizontal stratified models

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Chen, Xiaofei

    2016-08-01

    We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of `family of secular functions' that we herein call `adaptive mode observers' is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of `turning point', our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.

  7. Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations.

    PubMed

    Shen, Lin; Hu, Hao

    2014-06-10

    We develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.

  8. Simulation of lipid bilayer self-assembly using all-atom lipid force fields.

    PubMed

    Skjevik, Åge A; Madej, Benjamin D; Dickson, Callum J; Lin, Charles; Teigen, Knut; Walker, Ross C; Gould, Ian R

    2016-04-21

    In this manuscript we expand significantly on our earlier communication by investigating the bilayer self-assembly of eight different types of phospholipids in unbiased molecular dynamics (MD) simulations using three widely used all-atom lipid force fields. Irrespective of the underlying force field, the lipids are shown to spontaneously form stable lamellar bilayer structures within 1 microsecond, the majority of which display properties in satisfactory agreement with the experimental data. The lipids self-assemble via the same general mechanism, though at formation rates that differ both between lipid types, force fields and even repeats on the same lipid/force field combination. In addition to zwitterionic phosphatidylcholine (PC) and phosphatidylethanolamine (PE) lipids, anionic phosphatidylserine (PS) and phosphatidylglycerol (PG) lipids are represented. To our knowledge this is the first time bilayer self-assembly of phospholipids with negatively charged head groups is demonstrated in all-atom MD simulations.

  9. Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics

    PubMed Central

    2016-01-01

    Molecular dynamics (MD) simulations of ions (K+, Na+, Ca2+ and Cl−) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain. PMID:27118886

  10. Conformally covariant coupled non-linear field theory on the hypercone: Vacuum solutions and quantization of normal modes

    SciTech Connect

    Aciktepe, T.; Akdeniz, K.G.; Barut, A.O.; Kalayci, J.

    1988-01-01

    For the conformally covariant coupled non-linear spinor-scalar field of the sigma-model type the authors show that the non-trivial vacuum instanton solutions have a geometric meaning as constant spinors on the five-dimensional hypercone. The quantized fields around these solutions correspond to the normal modes of the hypercone. A connection is thus established between field theory, particle spectrum of the fields and quantized excitations of a geometry (the hypercone).

  11. Multi-normal mode-splitting for an optical cavity with electromagnetically induced transparency medium.

    PubMed

    Yu, Xudong; Zhang, Jing

    2010-03-01

    We theoretically study the cavity transmission spectra with three-level atoms coupled by a coherent external control field in the superstrong coupling regime (atoms-cavity coupling strength g [square root] N is near or larger than the cavity free-spectral range DeltaFSR). When satisfying the superstrong coupling condition by increasing the number of the interaction atoms, more than one FSR cavity modes interact with atoms and each mode will split three peaks, which can be well explained by the linear dispersion enhancement of electromagnetically induced transparency medium due to the largely increased atomic density in the cavity.

  12. Calculation, normalization, and perturbation of quasinormal modes in coupled cavity-waveguide systems.

    PubMed

    Kristensen, Philip Trøst; de Lasson, Jakob Rosenkrantz; Gregersen, Niels

    2014-11-15

    We show how one can use a nonlocal boundary condition, which is compatible with standard frequency domain methods, for numerical calculation of quasinormal modes in optical cavities coupled to waveguides. In addition, we extend the definition of the quasinormal mode norm by use of the theory of divergent series to provide a framework for modeling of optical phenomena in such coupled cavity-waveguide systems. As example applications, we calculate the Purcell factor and study perturbative changes in the complex resonance frequency of a photonic crystal cavity coupled to a defect waveguide.

  13. Calculation of the Rotational Normal Modes of Oceans and Lakes with General Orthogonal Coordinates

    NASA Astrophysics Data System (ADS)

    Bennett, John R.; Schwab, David J.

    1981-12-01

    A finite-difference method for computing the frequency and structure of the rotational modes of oscillation of enclosed seas is tested against known solutions for: (1) a circular basin with a parabolic depth law, (2) a circular, flat basin with a linear variation of the Coriolis parameter, and (3) an elliptic paraboloid. Several higher modes of the elliptic paraboloid are also calculated. The method uses the non-divergent assumption and solves the barotropic vorticity equation in general orthogonal coordinates generated by a conformal map of the shoreline onto the unit circle. The numerical procedure for calculating the conformal map of an arbitrarily shaped basin is presented.

  14. Calculation, normalization, and perturbation of quasinormal modes in coupled cavity-waveguide systems.

    PubMed

    Kristensen, Philip Trøst; de Lasson, Jakob Rosenkrantz; Gregersen, Niels

    2014-11-15

    We show how one can use a nonlocal boundary condition, which is compatible with standard frequency domain methods, for numerical calculation of quasinormal modes in optical cavities coupled to waveguides. In addition, we extend the definition of the quasinormal mode norm by use of the theory of divergent series to provide a framework for modeling of optical phenomena in such coupled cavity-waveguide systems. As example applications, we calculate the Purcell factor and study perturbative changes in the complex resonance frequency of a photonic crystal cavity coupled to a defect waveguide. PMID:25490468

  15. A Pictorial Visualization of Normal Mode Vibrations of the Fullerene (C[subscript 60]) Molecule in Terms of Vibrations of a Hollow Sphere

    ERIC Educational Resources Information Center

    Dunn, Janette L.

    2010-01-01

    Understanding the normal mode vibrations of a molecule is important in the analysis of vibrational spectra. However, the complicated 3D motion of large molecules can be difficult to interpret. We show how images of normal modes of the fullerene molecule C[subscript 60] can be made easier to understand by superimposing them on images of the normal…

  16. Low-frequency normal modes that describe allosteric transitions in biological nanomachines are robust to sequence variations.

    PubMed

    Zheng, Wenjun; Brooks, Bernard R; Thirumalai, D

    2006-05-16

    By representing the high-resolution crystal structures of a number of enzymes using the elastic network model, it has been shown that only a few low-frequency normal modes are needed to describe the large-scale domain movements that are triggered by ligand binding. Here we explore a link between the nearly invariant nature of the modes that describe functional dynamics at the mesoscopic level and the large evolutionary sequence variations at the residue level. By using a structural perturbation method (SPM), which probes the residue-specific response to perturbations (or mutations), we identify a sparse network of strongly conserved residues that transmit allosteric signals in three structurally unrelated biological nanomachines, namely, DNA polymerase, myosin motor, and the Escherichia coli chaperonin. Based on the response of every mode to perturbations, which are generated by interchanging specific sequence pairs in a multiple sequence alignment, we show that the functionally relevant low-frequency modes are most robust to sequence variations. Our work shows that robustness of dynamical modes at the mesoscopic level is encoded in the structure through a sparse network of residues that transmit allosteric signals.

  17. Characterization of mode-locking in an all-fiber, all normal dispersion ytterbium based fiber oscillator

    NASA Astrophysics Data System (ADS)

    Cserteg, András.; Sági, Veronika; Drozdy, András.; Varallyay, Zoltán.; Gajdátsy, Gábor

    2015-03-01

    An ytterbium based all fiber, all normal dispersion fiber oscillator with integrated SESAM can have several operation modes like mode-locked, Q-switched and noise-like. To know and to control the quality of the mode-locking is essential for the application of such laser oscillators, otherwise the whole laser setup can be damaged or the expected operation characteristics of the oscillator driven systems cannot be achieved. Usually the two-photon signal generated by the short pulses is used to indicate the mode locked operation, however such detection can be misleading in certain cases and not always able to predict the forthcoming degradation or vanishing of mode locking. The characterization method that we propose uses only the radio frequency spectrum of the oscillator output and can identify the different operation regimes of our laser setup. The optical spectra measured simultaneously with the RF signals proves the reliability of our method. With this kind of characterization stable mode locking can be initiated and maintained during the laser operation. The method combined with the ability to align the polarization states automatically in the laser cavity leads to the possibility to record a polarization map where the stability domains can be identified and classified. With such map the region where the mode locking is self starting and maintainable with minimal polarization alignment can be selected. The developed oscillator reported here with its compact setup and self alignment ability can be a reliable source with long term error free operation without the need of expensive monitoring tools.

  18. A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca(2+)-ATPase.

    PubMed Central

    Li, Guohui; Cui, Qiang

    2002-01-01

    A block normal mode (BNM) algorithm, originally proposed by Tama et al., (Proteins Struct. Func. Genet. 41:1-7, 2000) was implemented into the simulation program CHARMM. The BNM approach projects the hessian matrix into local translation/rotation basis vectors and, therefore, dramatically reduces the size of the matrix involved in diagonalization. In the current work, by constructing the atomic hessian elements required in the projection operation on the fly, the memory requirement for the BNM approach has been significantly reduced from that of standard normal mode analysis and previous implementation of BNM. As a result, low frequency modes, which are of interest in large-scale conformational changes of large proteins or protein-nucleic acid complexes, can be readily obtained. Comparison of the BNM results with standard normal mode analysis for a number of small proteins and nucleic acids indicates that many properties dominated by low frequency motions are well reproduced by BNM; these include atomic fluctuations, the displacement covariance matrix, vibrational entropies, and involvement coefficients for conformational transitions. Preliminary application to a fairly large system, Ca(2+)-ATPase (994 residues), is described as an example. The structural flexibility of the cytoplasmic domains (especially domain N), correlated motions among residues on domain interfaces and displacement patterns for the transmembrane helices observed in the BNM results are discussed in relation to the function of Ca(2+)-ATPase. The current implementation of the BNM approach has paved the way for developing efficient sampling algorithms with molecular dynamics or Monte Carlo for studying long-time scale dynamics of macromolecules. PMID:12414680

  19. A coarse-grained protein-protein potential derived from an all-atom force field.

    PubMed

    Basdevant, Nathalie; Borgis, Daniel; Ha-Duong, Tap

    2007-08-01

    In order to study protein-protein nonbonded interactions, we present the development of a new reduced protein model that represents each amino acid residue with one to three coarse grains, whose physical properties are derived in a consistent bottom-up procedure from the higher-resolution all-atom AMBER force field. The resulting potential energy function is pairwise additive and includes distinct van-der-Waals and Coulombic terms. The van-der-Waals effective interactions are deduced from preliminary molecular dynamics simulations of all possible amino acid homodimers. They are best represented by a soft 1/r6 repulsion and a Gaussian attraction, with parameters obeying Lorentz-Berthelot mixing rules. For the Coulombic interaction, coarse grain charges are optimized for each separate protein in order to best represent the all-atom electrostatic potential outside the protein core. This approach leaves the possibility of using any implicit solvent model to describe solvation effects and electrostatic screening. The coarse-grained force field is tested carefully for a small homodimeric complex, the magainin. It is shown to reproduce satisfactorily the specificity of the all-atom underlying potential, in particular within a PB/SA solvation model. The coarse-grained potential is applied to the redocking prediction of three different protein-protein complexes: the magainin dimer, the barnase-barstar, and the trypsin-BPTI complexes. It is shown to provide per se an efficient and discriminating scoring energy function for the protein-protein docking problem that remains pertinent at both the global and refinement stage. PMID:17616119

  20. A coarse-grained protein-protein potential derived from an all-atom force field.

    PubMed

    Basdevant, Nathalie; Borgis, Daniel; Ha-Duong, Tap

    2007-08-01

    In order to study protein-protein nonbonded interactions, we present the development of a new reduced protein model that represents each amino acid residue with one to three coarse grains, whose physical properties are derived in a consistent bottom-up procedure from the higher-resolution all-atom AMBER force field. The resulting potential energy function is pairwise additive and includes distinct van-der-Waals and Coulombic terms. The van-der-Waals effective interactions are deduced from preliminary molecular dynamics simulations of all possible amino acid homodimers. They are best represented by a soft 1/r6 repulsion and a Gaussian attraction, with parameters obeying Lorentz-Berthelot mixing rules. For the Coulombic interaction, coarse grain charges are optimized for each separate protein in order to best represent the all-atom electrostatic potential outside the protein core. This approach leaves the possibility of using any implicit solvent model to describe solvation effects and electrostatic screening. The coarse-grained force field is tested carefully for a small homodimeric complex, the magainin. It is shown to reproduce satisfactorily the specificity of the all-atom underlying potential, in particular within a PB/SA solvation model. The coarse-grained potential is applied to the redocking prediction of three different protein-protein complexes: the magainin dimer, the barnase-barstar, and the trypsin-BPTI complexes. It is shown to provide per se an efficient and discriminating scoring energy function for the protein-protein docking problem that remains pertinent at both the global and refinement stage.

  1. A Simple Reduction Process for the Normal Vibrational Modes Occurring in Linear Molecules

    ERIC Educational Resources Information Center

    McInerny, William

    2005-01-01

    The students in molecular spectroscopy courses are often required to determine the permitted normal vibrations for linear molecules that belong to particular groups. The reducible group representations generated by the use of Cartesian coordinates can be reduced by the use of a simple algebraic process applied to the group representations. The…

  2. An all-atom simulation study of the ordering of liquid squalane near a solid surface

    NASA Astrophysics Data System (ADS)

    Tsige, Mesfin; Patnaik, Soumya S.

    2008-05-01

    An all-atom molecular dynamics study using the OPLS force field has been carried out to obtain new insights in to the orientation and ordering of liquid squalane near a solid surface. As observed in previous experiments, the squalane molecules closest to a SiO 2 substrate are found to be tightly bound with their molecular axis preferentially parallel to the interface. Unlike linear alkanes, the squalane molecules are also found to lie preferentially parallel to the liquid/vapor interface. The simulation results predict that the molecular plane orientation of the squalane molecules changes from mainly parallel to perpendicular to the substrate in going further away from the substrate.

  3. An all-atom force field developed for Zn₄O(RCO₂)₆ metal organic frameworks.

    PubMed

    Sun, Yingxin; Sun, Huai

    2014-03-01

    An all-atom force field is developed for metal organic frameworks Zn₄O(RCO₂)₆ by fitting to quantum mechanics data. Molecular simulations are conducted to validate the force field by calculating thermal expansion coefficients, crystal bulk and Young's moduli, power spectra, self-diffusion coefficients, and activation energies of self-diffusions for benzene and n-hexane. The calculated results are in good agreement with available experimental data. The proposed force field is suitable for simulations of adsorption or diffusion of organic molecules with flexible frameworks. PMID:24562858

  4. Dynamic reorganization of the functionally active ribosome explored by normal mode analysis and cryo-electron microscopy.

    PubMed

    Tama, Florence; Valle, Mikel; Frank, Joachim; Brooks, Charles L

    2003-08-01

    Combining structural data for the ribosome from x-ray crystallography and cryo-electron microscopy with dynamic models based on elastic network normal mode analysis, an atomically detailed picture of functionally important structural rearrangements that occur during translocation is elucidated. The dynamic model provides a near-atomic description of the ratchet-like rearrangement of the 70S ribosome seen in cryo-electron microscopy, and permits the identification of bridging interactions that either facilitate the conformational switching or maintain structural integrity of the 50S/30S interface. Motions of the tRNAs residing in the A and P sites also suggest the early stages of tRNA translocation as a result of this ratchet-like movement. Displacement of the L1 stalk, alternately closing and opening the intersubunit space near the E site, is observed in the dynamic model, in line with growing experimental evidence for the role of this structural component in facilitating the exiting of tRNA. Finally, a hinge-like transition in the 30S ribosomal subunit, similar to that observed in crystal structures of this complex, is also manifest as a dynamic mode of the ribosome. The coincidence of these dynamic transitions with the individual normal modes of the ribosome and the good correspondence between these motions and those observed in experiment suggest an underlying principle of nature to exploit the shape of molecular assemblies such as the ribosome to provide robustness to functionally important motions. PMID:12878726

  5. Normal-mode spectrum of finite-sized granular systems: The effects of fluid viscosity at the grain contacts.

    PubMed

    Valenza, John; Johnson, David Linton

    2012-04-01

    We investigate the effects of adsorbed films on the attenuative properties of loose granular media occupying a finite-sized rigid container that is open at the top. We measure the effective mass, M[over ̃](ω), of loose tungsten particles prepared under two different sets of conditions: (i) We lightly coat tungsten grains with a fixed volume fraction of silicone oil (polydimethylsiloxane, PDMS), where the liquid viscosity is varied for individual realizations, and (ii) in the other set of experiments we vary the humidity. On a theoretical level, we are able to decompose the effective mass into a sum over the contributions from each of the normal modes of the granular medium. Our results indicate that increasing either the PDMS viscosity or the humidity, as the case may be, markedly increases the damping rate of each normal mode relevant to our measurements. However, there is appreciable damping even in the absence of any macroscopic film. With a notable exception in the case of the highest humidity in the humidity-controlled experiments, all the relevant modes are weakly damped in the sense of a microscopic theory based on damped contact forces between rigid particles.

  6. Normal-mode spectrum of finite-sized granular systems: The effects of fluid viscosity at the grain contacts

    NASA Astrophysics Data System (ADS)

    Valenza, John; Johnson, David Linton

    2012-04-01

    We investigate the effects of adsorbed films on the attenuative properties of loose granular media occupying a finite-sized rigid container that is open at the top. We measure the effective mass, M˜(ω), of loose tungsten particles prepared under two different sets of conditions: (i) We lightly coat tungsten grains with a fixed volume fraction of silicone oil (polydimethylsiloxane, PDMS), where the liquid viscosity is varied for individual realizations, and (ii) in the other set of experiments we vary the humidity. On a theoretical level, we are able to decompose the effective mass into a sum over the contributions from each of the normal modes of the granular medium. Our results indicate that increasing either the PDMS viscosity or the humidity, as the case may be, markedly increases the damping rate of each normal mode relevant to our measurements. However, there is appreciable damping even in the absence of any macroscopic film. With a notable exception in the case of the highest humidity in the humidity-controlled experiments, all the relevant modes are weakly damped in the sense of a microscopic theory based on damped contact forces between rigid particles.

  7. Transient analysis of nonlinear Euler-Bernoulli micro-beam with thermoelastic damping, via nonlinear normal modes

    NASA Astrophysics Data System (ADS)

    Haddadzadeh Hendou, Ramtin; Karami Mohammadi, Ardeshir

    2014-11-01

    In this paper an Euler-Bernoulli model has been used for vibration analysis of micro-beams with large transverse deflection. Thermoelastic damping is considered to be the dominant damping mechanism and introduced as imaginary stiffness into the equation of motion by evaluating temperature profile as a function of lateral displacement. The obtained equation of motion is analyzed in the case of pure single mode motion by two methods; nonlinear normal mode theory and the Galerkin procedure. In contrast with the Galerkin procedure, nonlinear normal mode analysis introduces a nonconventional nonlinear damping term in modal oscillator which results in strong damping in case of large amplitude vibrations. Evaluated modal oscillators are solved using harmonic balance method and tackling damping terms introduced as an imaginary stiffness is discussed. It has been shown also that nonlinear modal analysis of micro-beam with thermoelastic damping predicts parameters such as inverse quality factor, and frequency shift, to have an extrema point at certain amplitude during transient response due to the mentioned nonlinear damping term; and the effect of system's characteristics on this critical amplitude has also been discussed.

  8. Normal-mode spectrum of finite-sized granular systems: The effects of fluid viscosity at the grain contacts.

    PubMed

    Valenza, John; Johnson, David Linton

    2012-04-01

    We investigate the effects of adsorbed films on the attenuative properties of loose granular media occupying a finite-sized rigid container that is open at the top. We measure the effective mass, M[over ̃](ω), of loose tungsten particles prepared under two different sets of conditions: (i) We lightly coat tungsten grains with a fixed volume fraction of silicone oil (polydimethylsiloxane, PDMS), where the liquid viscosity is varied for individual realizations, and (ii) in the other set of experiments we vary the humidity. On a theoretical level, we are able to decompose the effective mass into a sum over the contributions from each of the normal modes of the granular medium. Our results indicate that increasing either the PDMS viscosity or the humidity, as the case may be, markedly increases the damping rate of each normal mode relevant to our measurements. However, there is appreciable damping even in the absence of any macroscopic film. With a notable exception in the case of the highest humidity in the humidity-controlled experiments, all the relevant modes are weakly damped in the sense of a microscopic theory based on damped contact forces between rigid particles. PMID:22680464

  9. Design of broadband linear micromachined ultrasonic transducer arrays by means of boundary element method coupled with normal mode theory.

    PubMed

    Boulmé, Audren; Certon, Dominique

    2015-09-01

    In view of the maturity of fabrication processes for capacitive micromachined ultrasonic transducers (cMUTs), engineers and researchers now need efficient and accurate modeling tools to design linear arrays according to a set of technological specifications, such as sensitivity, bandwidth, and directivity pattern. A simplified modeling tool was developed to meet this requirement. It consists of modeling one element as a set of cMUT columns, each being a 1-D periodic array of cMUTs. Model description and assessment of simulation results are given in the first part of the paper. The approach is based on the theory of linear systems so the output data are linked to input data through a large matrix, known as an admittance matrix. In the second part of the paper, we propose reorganization of matrix equations by applying the normal mode theory. From the modal decomposition, two categories of eigenmodes are highlighted, one for which all cMUTs vibrate in phase (the fundamental mode) and the others, which correspond to localized subwavelength resonances, known as baffle modes. The last part of the paper focuses mainly on the fundamental mode and gives several design strategies to optimize the frequency response of an element.

  10. An analysis of nearfield normal mode amplitude anomalies of the Landers earthquake

    NASA Technical Reports Server (NTRS)

    Watada, Shingo; Kanamori, Hiroo; Anderson, Don L.

    1993-01-01

    The 1992 Landers earthquake (M(sub w) = 7.3) occurred in the middle of the TERRAscope network. Long-period Rayleigh waves recorded at the TERRAscope stations (delta less than or = 3 deg) after traveling around the Earth show large amplitude anomalies, one order of magnitude larger than spherical Earth predictions up to a period of about 600 s. The ground motions over the epicentral region at and after the arrival of R4-5 are in phase at all stations. These observations are inconsistent with the nearly vertical strike slip mechanism of the Landers earthquake. Synthetic seismograms for a rotating, elliptic, and laterally heterogeneous Earth model calculated by the variational method agree well with the observed waveforms. Calculations for various 3D Earth models demonstrate that the amplitudes are very sensitive to the large scale aspherical structure in the crust and the mantle. The anomalies for modes shorter than 300 s period can be explained by lateral heterogeneity shallower than the upper mantle. Rotation of the Earth and lower mantle heterogeneity are required to explain mode amplitudes at longer periods. Current whole mantle seismic tomographic models can fully explain the observed amplitudes longer than 300 s. To assess the effect of the high order lateral heterogeneity in the mantle more precise estimate of the crustal correction is required.

  11. An All-Atom Model of the Structure of Human Copper Transporter 1

    PubMed Central

    Sharikov, Yuriy; Greenberg, Jerry P.; Miller, Mark A.; Kouznetsova, Valentina L.; Larson, Christopher A.; Howell, Stephen B.

    2013-01-01

    Human copper transporter 1 (hCTR1) is the major high affinity copper influx transporter in mammalian cells that also mediates uptake of the cancer chemotherapeutic agent cisplatin. A low resolution structure of hCTR1 determined by cryoelectron microscopy was recently published. Several protein structure simulation techniques were used to create an all-atom model of this important transporter using the low resolution structure as a starting point. The all-atom model provides new insights into the roles of specific residues of the N-terminal extracellular domain, the intracellular loop, and C-terminal region in metal ion transport. In particular, the model demonstrates that the central region of the pore contains four sets of methionine triads in the intramembranous region. The structure confirms that two triads of methionine residues delineate the intramembranous region of the transporter, and further identifies two additional methionine triads that are located in the extracellular N-terminal part of the transporter. Together, the four triads create a structure that promotes stepwise transport of metal ions into and then through the intramembranous channel of the transporter via transient thioether bonds to methionine residues. Putative copper-binding sites in the hCTR1 trimer were identified by a program developed by us for prediction of metal-binding sites. These sites correspond well with the known effects of mutations on the ability of the protein to transport copper and cisplatin. PMID:22569840

  12. A comparison of the bounded derivative and the normal mode initialization methods using real data. [in numerical weather forecasting

    NASA Technical Reports Server (NTRS)

    Semazzi, F. H. M.; Navon, I. M.

    1985-01-01

    A bounded derivative initialization method (BDI) formerly used only in theoretical studies to balance gravitational wave influences is extended to a real world data set and the results are compared with those from a normal mode initialization (NMI). BDI proceeds by defining the characteristic scales of motion of interest and then constraining the time derivatives to match motions on a slow scale. A global barotropic model which considers orographic forcing is initialized by the scaled balance equations of the BDI scheme, which uses vorticity alone to achieve an initial balanced state. An external mode projector is employed to realize the NMI scheme, and five Machenhauer iterations reduce the total balance by four orders of magnitude. The initial states generated with both schemes are essentially equivalent, including the time evolution of a height field and divergence behavior being centered around regions of high orographic elevation.

  13. Significance of a two-domain structure in subunits of phycobiliproteins revealed by the normal mode analysis.

    PubMed

    Kikuchi, H; Wako, H; Yura, K; Go, M; Mimuro, M

    2000-09-01

    Phycobiliproteins are basic building blocks of phycobilisomes, a supra-molecular assembly for the light-capturing function of photosynthesis in cyanobacteria and red algae. One functional form of phycobiliproteins is a trimeric form consisting of three identical units having C(3) symmetry, with each unit composed of two kinds of subunits, the alpha-subunit and beta-subunit. These subunits have similar chain folds and can be divided into either globin-like or X-Y helices domains. We studied the significance of this two-domain structure for their assembled structures and biological function (light-absorption) using a normal mode analysis to investigate dynamic aspects of their three-dimensional structures. We used C-phycocyanin (C-PC) as an example, and focused on the interactions between the two domains. The normal mode analysis was carried out for the following two cases: 1) the whole subunit, including the two domains; and 2) the globin-like domain alone. By comparing the dynamic properties, such as correlative movements between residues and the fluctuations of individual residues, we found that the X-Y helices domain plays an important role not only in the C(3) symmetry assemblies of the subunits in phycobiliproteins, but also in stabilizing the light absorption property by suppressing the fluctuation of the specific Asp residues near the chromophore. Interestingly, the conformation of the X-Y helices domain corresponds to that of a module in pyruvate phosphate dikinase (PPDK). The module in PPDK is involved in the interactions of two domains, just as the X-Y helices domain is involved in the interactions of two subunits. Finally, we discuss the mechanical construction of the C-PC subunits based on the normal mode analysis.

  14. Mode-locked femtosecond all-normal all-PM Yb-doped fiber laser at 1060 nm

    NASA Astrophysics Data System (ADS)

    Bowen, Patrick; Singh, Harman; Runge, Antoine; Provo, Richard; Broderick, Neil G. R.

    2016-04-01

    We report an all-normal-dispersion, all-fibre, all-PM, laser operating at a central wavelength of 1060 nm. The laser is mode-locked using a nonlinear amplifying loop mirror and generates linearly polarised pulses that can be compressed to 360 fs. The laser is based on our earlier scheme operating at 1030 nm [1] and we discuss the similarities and differences between the two configurations. We also present amplification up to an output power of 1 W using a commercially built amplifier and show through numerical methods that this pulse may be recompressible to 1.65 ps.

  15. Multiple-Component Crystal Fabric Measurements from Acoustically-Generated Normal Modes in Borehole

    NASA Astrophysics Data System (ADS)

    Kluskiewicz, D. J.; Waddington, E. D.; McCarthy, M.; Anandakrishnan, S.; Voigt, D.; Matsuoka, K.

    2014-12-01

    Sound wave velocities in ice are a proxy of crystal orientation fabric. Because p- and s-waves respectively travel faster and slower in the direction of an ice crystal c-axis, the velocities of these waves in a fabric are related to the clustering of ice crystal c-axes in the direction of wave propagation. Previous sonic logs at Dome C, NGRIP, WAIS, and NEEM have inferred a single component fabric description from the velocities of vertically-propagating p-waves around each ice core borehole. These records supplement thin-section measurements of crystal fabric by sampling larger numbers of crystals in a depth-continuous log. Observations of azimuthally anisotropic vertical-girdle fabrics at ice-core sites such as WAIS, NGRIP, and EDML underly a benefit for logging methods that are sensitive to such fabrics. We present a theoretical framework for using borehole flexural modes to measure azimuthal crystal-fabric anisotropy, and describe ongoing efforts to develop a sonic logging tool for this purpose. We also present data from p-wave logs and thin section measurements at the WAIS Divide, and describe how a flexural wave log could supplement the existing measurements.

  16. Fourier transform infrared spectra and normal mode analysis of drug molecules: Zidovudine

    NASA Astrophysics Data System (ADS)

    Jain, Nivedita; Prabhakar, Santosh; Singh, R. A.

    2013-03-01

    The FTIR spectra of zidovudine molecule have been recorded in the range 4000-400 cm-1. The title compound is used as a drug against AIDS or HIV. The molecular structure, fundamental vibrational frequencies and intensities of vibrational bands are evaluated using density functional theory (DFT) using BLYP, B3LYP, B3PW91 and MPW1PW91 methods with 6-31+G(d,p) standard basis set. Comparison of simulated spectra with the experimental spectrum provides important informations and the ability of the computational method to describe the vibrational modes. These calculations have allowed finding most stable conformational structure of AZT. Calculated results of the title compound indicate that the drug molecule has syn orientation. The glycosidic bond in AZT and a minimum-energy structure in which the glycosy torsion angle χ and torsion angle γ values are consistent with those in the conformation of AZT in the AZT5-triphosphate bound to HIV RT is determined.

  17. An All-Atom Force Field for Tertiary Structure Prediction of Helical Proteins

    PubMed Central

    Herges, T.; Wenzel, W.

    2004-01-01

    We have developed an all-atom free-energy force field (PFF01) for protein tertiary structure prediction. PFF01 is based on physical interactions and was parameterized using experimental structures of a family of proteins believed to span a wide variety of possible folds. It contains empirical, although sequence-independent terms for hydrogen bonding. Its solvent-accessible surface area solvent model was first fit to transfer energies of small peptides. The parameters of the solvent model were then further optimized to stabilize the native structure of a single protein, the autonomously folding villin headpiece, against competing low-energy decoys. Here we validate the force field for five nonhomologous helical proteins with 20–60 amino acids. For each protein, decoys with 2–3 Å backbone root mean-square deviation and correct experimental Cβ–Cβ distance constraints emerge as those with the lowest energy. PMID:15507688

  18. All-Atom Molecular Dynamics of Virus Capsids as Drug Targets

    PubMed Central

    2016-01-01

    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. When performed at chemical detail, molecular dynamics simulations can reveal subtle changes in virus capsids induced by drug molecules a fraction of their size. Here, 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. PMID:27128262

  19. ElNémo: a normal mode web server for protein movement analysis and the generation of templates for molecular replacement

    PubMed Central

    Suhre, Karsten; Sanejouand, Yves-Henri

    2004-01-01

    Normal mode analysis (NMA) is a powerful tool for predicting the possible movements of a given macromolecule. It has been shown recently that half of the known protein movements can be modelled by using at most two low-frequency normal modes. Applications of NMA cover wide areas of structural biology, such as the study of protein conformational changes upon ligand binding, membrane channel opening and closure, potential movements of the ribosome, and viral capsid maturation. Another, newly emerging field of NMA is related to protein structure determination by X-ray crystallography, where normal mode perturbed models are used as templates for diffraction data phasing through molecular replacement (MR). Here we present ElNémo, a web interface to the Elastic Network Model that provides a fast and simple tool to compute, visualize and analyse low-frequency normal modes of large macro-molecules and to generate a large number of different starting models for use in MR. Due to the ‘rotation-translation-block’ (RTB) approximation implemented in ElNémo, there is virtually no upper limit to the size of the proteins that can be treated. Upon input of a protein structure in Protein Data Bank (PDB) format, ElNémo computes its 100 lowest-frequency modes and produces a comprehensive set of descriptive parameters and visualizations, such as the degree of collectivity of movement, residue mean square displacements, distance fluctuation maps, and the correlation between observed and normal-mode-derived atomic displacement parameters (B-factors). Any number of normal mode perturbed models for MR can be generated for download. If two conformations of the same (or a homologous) protein are available, ElNémo identifies the normal modes that contribute most to the corresponding protein movement. The web server can be freely accessed at http://igs-server.cnrs-mrs.fr/elnemo/index.html. PMID:15215461

  20. Semianalytical quasi-normal mode theory for the local density of states in coupled photonic crystal cavity-waveguide structures.

    PubMed

    de Lasson, Jakob Rosenkrantz; Kristensen, Philip Trøst; Mørk, Jesper; Gregersen, Niels

    2015-12-15

    We present and validate a semianalytical quasi-normal mode (QNM) theory for the local density of states (LDOS) in coupled photonic crystal (PhC) cavity-waveguide structures. By means of an expansion of the Green's function on one or a few QNMs, a closed-form expression for the LDOS is obtained, and for two types of two-dimensional PhCs, with one and two cavities side-coupled to an extended waveguide, the theory is validated against numerically exact computations. For the single cavity, a slightly asymmetric spectrum is found, which the QNM theory reproduces, and for two cavities, a nontrivial spectrum with a peak and a dip is found, which is reproduced only when including both the two relevant QNMs in the theory. In both cases, we find relative errors below 1% in the bandwidth of interest.

  1. Ultra-broadband dissipative soliton and noise-like pulse generation from a normal dispersion mode-locked Tm-doped all-fiber laser.

    PubMed

    Sobon, Grzegorz; Sotor, Jaroslaw; Martynkien, Tadeusz; Abramski, Krzysztof M

    2016-03-21

    We report generation of ultra-broadband dissipative solitons and noise-like pulses from a simple, fully fiberized mode-locked Tm-doped fiber laser. The oscillator operates in the normal net dispersion regime and is mode-locked via nonlinear polarization evolution. Depending on the cavity dispersion, the laser was capable of generating 60 nm or 100 nm broad dissipative solitons. These are the broadest spectra generated from a normal dispersion mode-locked Tm-doped fiber laser so far. The same oscillator might also operate in the noise-like pulse regime with extremely broad emission spectra (over 300 nm), which also significantly outperforms the previous reports.

  2. Elastic parabolic equation and normal mode solutions for seismo-acoustic propagation in underwater environments with ice covers.

    PubMed

    Collis, Jon M; Frank, Scott D; Metzler, Adam M; Preston, Kimberly S

    2016-05-01

    Sound propagation predictions for ice-covered ocean acoustic environments do not match observational data: received levels in nature are less than expected, suggesting that the effects of the ice are substantial. Effects due to elasticity in overlying ice can be significant enough that low-shear approximations, such as effective complex density treatments, may not be appropriate. Building on recent elastic seafloor modeling developments, a range-dependent parabolic equation solution that treats the ice as an elastic medium is presented. The solution is benchmarked against a derived elastic normal mode solution for range-independent underwater acoustic propagation. Results from both solutions accurately predict plate flexural modes that propagate in the ice layer, as well as Scholte interface waves that propagate at the boundary between the water and the seafloor. The parabolic equation solution is used to model a scenario with range-dependent ice thickness and a water sound speed profile similar to those observed during the 2009 Ice Exercise (ICEX) in the Beaufort Sea. PMID:27250161

  3. Elastic parabolic equation and normal mode solutions for seismo-acoustic propagation in underwater environments with ice covers.

    PubMed

    Collis, Jon M; Frank, Scott D; Metzler, Adam M; Preston, Kimberly S

    2016-05-01

    Sound propagation predictions for ice-covered ocean acoustic environments do not match observational data: received levels in nature are less than expected, suggesting that the effects of the ice are substantial. Effects due to elasticity in overlying ice can be significant enough that low-shear approximations, such as effective complex density treatments, may not be appropriate. Building on recent elastic seafloor modeling developments, a range-dependent parabolic equation solution that treats the ice as an elastic medium is presented. The solution is benchmarked against a derived elastic normal mode solution for range-independent underwater acoustic propagation. Results from both solutions accurately predict plate flexural modes that propagate in the ice layer, as well as Scholte interface waves that propagate at the boundary between the water and the seafloor. The parabolic equation solution is used to model a scenario with range-dependent ice thickness and a water sound speed profile similar to those observed during the 2009 Ice Exercise (ICEX) in the Beaufort Sea.

  4. Reduction of All-Atom Protein Folding Dynamics to One-Dimensional Diffusion.

    PubMed

    Zheng, Wenwei; Best, Robert B

    2015-12-10

    Theoretical models have often modeled protein folding dynamics as diffusion on a low-dimensional free energy surface, a remarkable simplification. However, the accuracy of such an approximation and the number of dimensions required were not clear. For all-atom folding simulations of ten small proteins in explicit solvent we show that the folding dynamics can indeed be accurately described as diffusion on just a single coordinate, the fraction of native contacts (Q). The diffusion models reproduce both folding rates, and finer details such as transition-path durations and diffusive propagators. The Q-averaged diffusion coefficients decrease with chain length, as anticipated from energy landscape theory. Although the Q-diffusion model does not capture transition-path durations for the protein NuG2, we show that this can be accomplished by designing an improved coordinate Qopt. Overall, one-dimensional diffusion on a suitable coordinate turns out to be a remarkably faithful model for the dynamics of the proteins considered.

  5. All-atom molecular dynamics simulation of a photosystem i/detergent complex.

    PubMed

    Harris, Bradley J; Cheng, Xiaolin; Frymier, Paul

    2014-10-01

    All-atom molecular dynamics (MD) simulation was used to investigate the solution structure and dynamics of the photosynthetic pigment-protein complex photosystem I (PSI) from Thermosynechococcus elongatus embedded in a toroidal belt of n-dodecyl-β-d-maltoside (DDM) detergent. Evaluation of root-mean-square deviations (RMSDs) relative to the known crystal structure show that the protein complex surrounded by DDM molecules is stable during the 200 ns simulation time, and root-mean-square fluctuation (RMSF) analysis indicates that regions of high local mobility correspond to solvent-exposed regions such as turns in the transmembrane α-helices and flexible loops on the stromal and lumenal faces. Comparing the protein-detergent complex to a pure detergent micelle, the detergent surrounding the PSI trimer is found to be less densely packed but with more ordered detergent tails, contrary to what is seen in most lipid bilayer models. We also investigated any functional implications for the observed conformational dynamics and protein-detergent interactions, discovering interesting structural changes in the psaL subunits associated with maintaining the trimeric structure of the protein. Importantly, we find that the docking of soluble electron mediators such as cytochrome c6 and ferredoxin to PSI is not significantly impacted by the solubilization of PSI in detergent.

  6. All-Atom Molecular Dynamics Simulation of Protein Translocation through an α-Hemolysin Nanopore.

    PubMed

    Di Marino, Daniele; Bonome, Emma Letizia; Tramontano, Anna; Chinappi, Mauro

    2015-08-01

    Nanopore sensing is attracting the attention of a large and varied scientific community. One of the main issues in nanopore sensing is how to associate the measured current signals to specific features of the molecule under investigation. This is particularly relevant when the translocating molecule is a protein and the pore is sufficiently narrow to necessarily involve unfolding of the translocating protein. Recent experimental results characterized the cotranslocational unfolding of Thioredoxin (Trx) passing through an α-hemolisin pore, providing evidence for the existence of a multistep process. In this study we report the results of all-atom molecular dynamics simulations of the same system. Our data indicate that Trx translocation involves two main barriers. The first one is an unfolding barrier associated with a translocation intermediate where the N-terminal region of Trx is stuck at the pore entrance in a conformation that strongly resembles the native one. After the abrupt unfolding of the N-terminal region, the Trx enters the α-hemolisin vestibule. During this stage, the constriction is occupied not only by the translocating residue but also by a hairpin-like structure forming a tangle in the constriction. The second barrier is associated with the disentangling of this region.

  7. All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution

    SciTech Connect

    Andoh, Y.; Yoshii, N.; Yamada, A.; Kojima, H.; Mizutani, K.; Okazaki, S.; Fujimoto, K.; Nakagawa, A.; Nomoto, A.

    2014-10-28

    Small viruses that belong, for example, to the Picornaviridae, such as poliovirus and foot-and-mouth disease virus, consist simply of capsid proteins and a single-stranded RNA (ssRNA) genome. The capsids are quite stable in solution to protect the genome from the environment. Here, based on long-time and large-scale 6.5 × 10{sup 6} all-atom molecular dynamics calculations for the Mahoney strain of poliovirus, we show microscopic properties of the viral capsids at a molecular level. First, we found equilibrium rapid exchange of water molecules across the capsid. The exchange rate is so high that all water molecules inside the capsid (about 200 000) can leave the capsid and be replaced by water molecules from the outside in about 25 μs. This explains the capsid's tolerance to high pressures and deactivation by exsiccation. In contrast, the capsid did not exchange ions, at least within the present simulation time of 200 ns. This implies that the capsid can function, in principle, as a semipermeable membrane. We also found that, similar to the xylem of trees, the pressure of the solution inside the capsid without the genome was negative. This is caused by coulombic interaction of the solution inside the capsid with the capsid excess charges. The negative pressure may be compensated by positive osmotic pressure by the solution-soluble ssRNA and the counter ions introduced into it.

  8. Accelerating All-Atom MD Simulations of Lipids Using a Modified Virtual-Sites Technique.

    PubMed

    Loubet, Bastien; Kopec, Wojciech; Khandelia, Himanshu

    2014-12-01

    We present two new implementations of the virtual sites technique which completely suppresses the degrees of freedom of the hydrogen atoms in a lipid bilayer allowing for an increased time step of 5 fs in all-atom simulations of the CHARMM36 force field. One of our approaches uses the derivation of the virtual sites used in GROMACS while the other uses a new definition of the virtual sites of the CH2 groups. Our methods is tested on a DPPC (no unsaturated chain), a POPC (one unsaturated chain), and a DOPC (two unsaturated chains) lipid bilayers. We calculate various physical properties of the membrane of our simulations with and without virtual sites and explain the differences and similarity observed. The best agreements are obtained for the GROMACS original virtual sites on the DOPC bilayer where we get an area per lipid of 67.3 ± 0.3 Å(2) without virtual sites and 67.6 ± 0.3 Å(2) with virtual sites. In conclusion the virtual-sites technique on lipid membranes is a powerful simulation tool, but it should be used with care. The procedure can be applied to other force fields and lipids in a straightforward manner.

  9. A real-time all-atom structural search engine for proteins.

    PubMed

    Gonzalez, Gabriel; Hannigan, Brett; DeGrado, William F

    2014-07-01

    Protein designers use a wide variety of software tools for de novo design, yet their repertoire still lacks a fast and interactive all-atom search engine. To solve this, we have built the Suns program: a real-time, atomic search engine integrated into the PyMOL molecular visualization system. Users build atomic-level structural search queries within PyMOL and receive a stream of search results aligned to their query within a few seconds. This instant feedback cycle enables a new "designability"-inspired approach to protein design where the designer searches for and interactively incorporates native-like fragments from proven protein structures. We demonstrate the use of Suns to interactively build protein motifs, tertiary interactions, and to identify scaffolds compatible with hot-spot residues. The official web site and installer are located at http://www.degradolab.org/suns/ and the source code is hosted at https://github.com/godotgildor/Suns (PyMOL plugin, BSD license), https://github.com/Gabriel439/suns-cmd (command line client, BSD license), and https://github.com/Gabriel439/suns-search (search engine server, GPLv2 license).

  10. ALMOST: an all atom molecular simulation toolkit for protein structure determination.

    PubMed

    Fu, Biao; Sahakyan, Aleksandr B; Camilloni, Carlo; Tartaglia, Gian Gaetano; Paci, Emanuele; Caflisch, Amedeo; Vendruscolo, Michele; Cavalli, Andrea

    2014-05-30

    Almost (all atom molecular simulation toolkit) is an open source computational package for structure determination and analysis of complex molecular systems including proteins, and nucleic acids. Almost has been designed with two primary goals: to provide tools for molecular structure determination using various types of experimental measurements as conformational restraints, and to provide methods for the analysis and assessment of structural and dynamical properties of complex molecular systems. The methods incorporated in Almost include the determination of structural and dynamical features of proteins using distance restraints derived from nuclear Overhauser effect measurements, orientational restraints obtained from residual dipolar couplings and the structural restraints from chemical shifts. Here, we present the first public release of Almost, highlight the key aspects of its computational design and discuss the main features currently implemented. Almost is available for the most common Unix-based operating systems, including Linux and Mac OS X. Almost is distributed free of charge under the GNU Public License, and is available both as a source code and as a binary executable from the project web site at http://www.open-almost.org. Interested users can follow and contribute to the further development of Almost on http://sourceforge.net/projects/almost.

  11. Examining the origins of the hydration force between lipid bilayers using all-atom simulations.

    PubMed

    Gentilcore, Anastasia N; Michaud-Agrawal, Naveen; Crozier, Paul S; Stevens, Mark J; Woolf, Thomas B

    2010-05-01

    Using 237 all-atom double bilayer simulations, we examined the thermodynamic and structural changes that occur as a phosphatidylcholine lipid bilayer stack is dehydrated. The simulated system represents a micropatch of lipid multilayer systems that are studied experimentally using surface force apparatus, atomic force microscopy and osmotic pressure studies. In these experiments, the hydration level of the system is varied, changing the separation between the bilayers, in order to understand the forces that the bilayers feel as they are brought together. These studies have found a curious, strongly repulsive force when the bilayers are very close to each other, which has been termed the "hydration force," though the origins of this force are not clearly understood. We computationally reproduce this repulsive, relatively free energy change as bilayers come together and make qualitative conclusions as to the enthalpic and entropic origins of the free energy change. This analysis is supported by data showing structural changes in the waters, lipids and salts that have also been seen in experimental work. Increases in solvent ordering as the bilayers are dehydrated are found to be essential in causing the repulsion as the bilayers come together.

  12. ALMOST: an all atom molecular simulation toolkit for protein structure determination.

    PubMed

    Fu, Biao; Sahakyan, Aleksandr B; Camilloni, Carlo; Tartaglia, Gian Gaetano; Paci, Emanuele; Caflisch, Amedeo; Vendruscolo, Michele; Cavalli, Andrea

    2014-05-30

    Almost (all atom molecular simulation toolkit) is an open source computational package for structure determination and analysis of complex molecular systems including proteins, and nucleic acids. Almost has been designed with two primary goals: to provide tools for molecular structure determination using various types of experimental measurements as conformational restraints, and to provide methods for the analysis and assessment of structural and dynamical properties of complex molecular systems. The methods incorporated in Almost include the determination of structural and dynamical features of proteins using distance restraints derived from nuclear Overhauser effect measurements, orientational restraints obtained from residual dipolar couplings and the structural restraints from chemical shifts. Here, we present the first public release of Almost, highlight the key aspects of its computational design and discuss the main features currently implemented. Almost is available for the most common Unix-based operating systems, including Linux and Mac OS X. Almost is distributed free of charge under the GNU Public License, and is available both as a source code and as a binary executable from the project web site at http://www.open-almost.org. Interested users can follow and contribute to the further development of Almost on http://sourceforge.net/projects/almost. PMID:24676684

  13. Refined OPLS all-atom force field for saturated phosphatidylcholine bilayers at full hydration.

    PubMed

    Maciejewski, Arkadiusz; Pasenkiewicz-Gierula, Marta; Cramariuc, Oana; Vattulainen, Ilpo; Rog, Tomasz

    2014-05-01

    We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose DPPC as it is one of the most studied phospholipid species and thus has plenty of experimental data necessary for model validation, and it is also one of the highly important and abundant lipid types, e.g., in lung surfactant. Overall, PCs have not been previously parametrized in the OPLS-AA force field; thus, there is a need to derive its bonding and nonbonding parameters for both the polar and nonpolar parts of the molecule. In the present study, we determined the parameters for torsion angles in the phosphatidylcholine and glycerol moieties and in the acyl chains, as well the partial atomic charges. In these calculations, we used three methods: (1) Hartree-Fock (HF), (2) second order Møller-Plesset perturbation theory (MP2), and (3) density functional theory (DFT). We also tested the effect of the polar environment by using the polarizable continuum model (PCM), and for acyl chains the van der Waals parameters were also adjusted. In effect, six parameter sets were generated and tested on a DPPC bilayer. Out of these six sets, only one was found to be able to satisfactorily reproduce experimental data for the lipid bilayer. The successful DPPC model was obtained from MP2 calculations in an implicit polar environment (PCM). PMID:24745688

  14. All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution

    NASA Astrophysics Data System (ADS)

    Andoh, Y.; Yoshii, N.; Yamada, A.; Fujimoto, K.; Kojima, H.; Mizutani, K.; Nakagawa, A.; Nomoto, A.; Okazaki, S.

    2014-10-01

    Small viruses that belong, for example, to the Picornaviridae, such as poliovirus and foot-and-mouth disease virus, consist simply of capsid proteins and a single-stranded RNA (ssRNA) genome. The capsids are quite stable in solution to protect the genome from the environment. Here, based on long-time and large-scale 6.5 × 106 all-atom molecular dynamics calculations for the Mahoney strain of poliovirus, we show microscopic properties of the viral capsids at a molecular level. First, we found equilibrium rapid exchange of water molecules across the capsid. The exchange rate is so high that all water molecules inside the capsid (about 200 000) can leave the capsid and be replaced by water molecules from the outside in about 25 μs. This explains the capsid's tolerance to high pressures and deactivation by exsiccation. In contrast, the capsid did not exchange ions, at least within the present simulation time of 200 ns. This implies that the capsid can function, in principle, as a semipermeable membrane. We also found that, similar to the xylem of trees, the pressure of the solution inside the capsid without the genome was negative. This is caused by coulombic interaction of the solution inside the capsid with the capsid excess charges. The negative pressure may be compensated by positive osmotic pressure by the solution-soluble ssRNA and the counter ions introduced into it.

  15. Refined OPLS all-atom force field for saturated phosphatidylcholine bilayers at full hydration.

    PubMed

    Maciejewski, Arkadiusz; Pasenkiewicz-Gierula, Marta; Cramariuc, Oana; Vattulainen, Ilpo; Rog, Tomasz

    2014-05-01

    We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose DPPC as it is one of the most studied phospholipid species and thus has plenty of experimental data necessary for model validation, and it is also one of the highly important and abundant lipid types, e.g., in lung surfactant. Overall, PCs have not been previously parametrized in the OPLS-AA force field; thus, there is a need to derive its bonding and nonbonding parameters for both the polar and nonpolar parts of the molecule. In the present study, we determined the parameters for torsion angles in the phosphatidylcholine and glycerol moieties and in the acyl chains, as well the partial atomic charges. In these calculations, we used three methods: (1) Hartree-Fock (HF), (2) second order Møller-Plesset perturbation theory (MP2), and (3) density functional theory (DFT). We also tested the effect of the polar environment by using the polarizable continuum model (PCM), and for acyl chains the van der Waals parameters were also adjusted. In effect, six parameter sets were generated and tested on a DPPC bilayer. Out of these six sets, only one was found to be able to satisfactorily reproduce experimental data for the lipid bilayer. The successful DPPC model was obtained from MP2 calculations in an implicit polar environment (PCM).

  16. High-latitude filtering in a global grid-point model using model normal modes. [Fourier filters for synoptic weather forecasting

    NASA Technical Reports Server (NTRS)

    Takacs, L. L.; Kalnay, E.; Navon, I. M.

    1985-01-01

    A normal modes expansion technique is applied to perform high latitude filtering in the GLAS fourth order global shallow water model with orography. The maximum permissible time step in the solution code is controlled by the frequency of the fastest propagating mode, which can be a gravity wave. Numerical methods are defined for filtering the data to identify the number of gravity modes to be included in the computations in order to obtain the appropriate zonal wavenumbers. The performances of the model with and without the filter, and with a time tendency and a prognostic field filter are tested with simulations of the Northern Hemisphere winter. The normal modes expansion technique is shown to leave the Rossby modes intact and permit 3-5 day predictions, a range not possible with the other high-latitude filters.

  17. Effect of calcium and magnesium on phosphatidylserine membranes: experiments and all-atomic simulations.

    PubMed

    Martín-Molina, Alberto; Rodríguez-Beas, César; Faraudo, Jordi

    2012-05-01

    It is known that phosphatidylserine (PS(-)) lipids have a very similar affinity for Ca(2+) and Mg(2+) cations, as revealed by electrokinetic and stability experiments. However, despite this similar affinity, experimental evidence shows that the presence of Ca(2+) or Mg(2+) induces very different aggregation behavior for PS(-) liposomes as characterized by their fractal dimensions. Also, turbidity measurements confirm substantial differences in aggregation behavior depending on the presence of Ca(2+) or Mg(2+) cations. These puzzling results suggest that although these two cations have a similar affinity for PS(-) lipids, they induce substantial structural differences in lipid bilayers containing each of these cations. In other words, these cations have strong ion-specific effects on the structure of PS(-) membranes. This interpretation is supported by all-atomic molecular-dynamics simulations showing that Ca(2+) and Mg(2+) cations have different binding sites and induce different membrane hydration. We show that although both ions are incorporated deep into the hydrophilic region of the membrane, they have different positions and configurations at the membrane. Absorbed Ca(2+) cations present a peak at a distance ~2 nm from the center of the lipid bilayer, and their most probable binding configuration involves two oxygen atoms from each of the charged moieties of the PS molecule (phosphate and carboxyl groups). In contrast, the distribution of absorbed Mg(2+) cations has two different peaks, located a few angstroms before and after the Ca(2+) peak. The most probable configurations (corresponding to these two peaks) involve binding to two oxygen atoms from carboxyl groups (the most superficial binding peak) or two oxygen atoms from phosphate groups (the most internal peak). Moreover, simulations also show differences in the hydration structure of the membrane: we obtained a hydration of 7.5 and 9 water molecules per lipid in simulations with Ca(2+) and Mg(2

  18. Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models

    NASA Astrophysics Data System (ADS)

    Kouza, Maksim; Co, Nguyen Truong; Nguyen, Phuong H.; Kolinski, Andrzej; Li, Mai Suan

    2015-04-01

    Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer's and Parkinson's diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in

  19. Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models

    SciTech Connect

    Kouza, Maksim Kolinski, Andrzej; Co, Nguyen Truong; Nguyen, Phuong H.; Li, Mai Suan

    2015-04-14

    Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in

  20. RNABC: forward kinematics to reduce all-atom steric clashes in RNA backbone.

    PubMed

    Wang, Xueyi; Kapral, Gary; Murray, Laura; Richardson, David; Richardson, Jane; Snoeyink, Jack

    2008-01-01

    Although accurate details in RNA structure are of great importance for understanding RNA function, the backbone conformation is difficult to determine, and most existing RNA structures show serious steric clashes (>or= 0.4 A overlap) when hydrogen atoms are taken into account. We have developed a program called RNABC (RNA Backbone Correction) that performs local perturbations to search for alternative conformations that avoid those steric clashes or other local geometry problems. Its input is an all-atom coordinate file for an RNA crystal structure (usually from the MolProbity web service), with problem areas specified. RNABC rebuilds a suite (the unit from sugar to sugar) by anchoring the phosphorus and base positions, which are clearest in crystallographic electron density, and reconstructing the other atoms using forward kinematics. Geometric parameters are constrained within user-specified tolerance of canonical or original values, and torsion angles are constrained to ranges defined through empirical database analyses. Several optimizations reduce the time required to search the many possible conformations. The output results are clustered and presented to the user, who can choose whether to accept one of the alternative conformations. Two test evaluations show the effectiveness of RNABC, first on the S-motifs from 42 RNA structures, and second on the worst problem suites (clusters of bad clashes, or serious sugar pucker outliers) in 25 unrelated RNA structures. Among the 101 S-motifs, 88 had diagnosed problems, and RNABC produced clash-free conformations with acceptable geometry for 71 of those (about 80%). For the 154 worst problem suites, RNABC proposed alternative conformations for 72. All but 8 of those were judged acceptable after examining electron density (where available) and local conformation. Thus, even for these worst cases, nearly half the time RNABC suggested corrections suitable to initiate further crystallographic refinement. The program is

  1. MolProbity: all-atom structure validation for macromolecular crystallography

    SciTech Connect

    Chen, Vincent B.; Arendall, W. Bryan III; Headd, Jeffrey J.; Keedy, Daniel A.; Immormino, Robert M.; Kapral, Gary J.; Murray, Laura W.; Richardson, Jane S.; Richardson, David C.

    2010-01-01

    MolProbity structure validation will diagnose most local errors in macromolecular crystal structures and help to guide their correction. MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the power and sensitivity provided by optimized hydrogen placement and all-atom contact analysis, complemented by updated versions of covalent-geometry and torsion-angle criteria. Some of the local corrections can be performed automatically in MolProbity and all of the diagnostics are presented in chart and graphical forms that help guide manual rebuilding. X-ray crystallography provides a wealth of biologically important molecular data in the form of atomic three-dimensional structures of proteins, nucleic acids and increasingly large complexes in multiple forms and states. Advances in automation, in everything from crystallization to data collection to phasing to model building to refinement, have made solving a structure using crystallography easier than ever. However, despite these improvements, local errors that can affect biological interpretation are widespread at low resolution and even high-resolution structures nearly all contain at least a few local errors such as Ramachandran outliers, flipped branched protein side chains and incorrect sugar puckers. It is critical both for the crystallographer and for the end user that there are easy and reliable methods to diagnose and correct these sorts of errors in structures. MolProbity is the authors’ contribution to helping solve this problem and this article reviews its general capabilities, reports on recent enhancements and usage, and presents evidence that the resulting improvements are now beneficially affecting the global database.

  2. Dissociation of a Dynamic Protein Complex Studied by All-Atom Molecular Simulations.

    PubMed

    Zhang, Liqun; Borthakur, Susmita; Buck, Matthias

    2016-02-23

    The process of protein complex dissociation remains to be understood at the atomic level of detail. Computers now allow microsecond timescale molecular-dynamics simulations, which make the visualization of such processes possible. Here, we investigated the dissociation process of the EphA2-SHIP2 SAM-SAM domain heterodimer complex using unrestrained all-atom molecular-dynamics simulations. Previous studies on this system have shown that alternate configurations are sampled, that their interconversion can be fast, and that the complex is dynamic by nature. Starting from different NMR-derived structures, mutants were designed to stabilize a subset of configurations by swapping ion pairs across the protein-protein interface. We focused on two mutants, K956D/D1235K and R957D/D1223R, with attenuated binding affinity compared with the wild-type proteins. In contrast to calculations on the wild-type complexes, the majority of simulations of these mutants showed protein dissociation within 2.4 μs. During the separation process, we observed domain rotation and pivoting as well as a translation and simultaneous rolling, typically to alternate and weaker binding interfaces. Several unsuccessful recapturing attempts occurred once the domains were moderately separated. An analysis of protein solvation suggests that the dissociation process correlates with a progressive loss of protein-protein contacts. Furthermore, an evaluation of internal protein dynamics using quasi-harmonic and order parameter analyses indicates that changes in protein internal motions are expected to contribute significantly to the thermodynamics of protein dissociation. Considering protein association as the reverse of the separation process, the initial role of charged/polar interactions is emphasized, followed by changes in protein and solvent dynamics. The trajectories show that protein separation does not follow a single distinct pathway, but suggest that the mechanism of dissociation is common in

  3. All-atom molecular dynamics studies of the full-length β-amyloid peptides

    NASA Astrophysics Data System (ADS)

    Luttmann, Edgar; Fels, Gregor

    2006-03-01

    β-Amyloid peptides are believed to play an essential role in Alzheimer's disease (AD), due to their sedimentation in the form of β-amyloid aggregates in the brain of AD-patients, and the in vitro neurotoxicity of oligomeric aggregates. The monomeric peptides come in different lengths of 39-43 residues, of which the 42 alloform seems to be most strongly associated with AD-symptoms. Structural information on these peptides to date comes from NMR studies in acidic solutions, organic solvents, or on shorter fragments of the peptide. In addition X-ray and solid-state NMR investigations of amyloid fibrils yield insight into the structure of the final aggregate and therefore define the endpoint of any conformational change of an Aβ-monomer along the aggregation process. The conformational changes necessary to connect the experimentally known conformations are not yet understood and this process is an active field of research. In this paper, we report results from all-atom molecular dynamics simulations based on experimental data from four different peptides of 40 amino acids and two peptides consisting of 42 amino acids. The simulations allow for the analysis of intramolecular interactions and the role of structural features. In particular, they show the appearance of β-turn in the region between amino acid 21 and 33, forming a hook-like shape as it is known to exist in the fibrillar Aβ-structures. This folding does not depend on the formation of a salt bridge between Asp-23 and Lys-28 but requires the Aβ(1-42) as such structure was not observed in the shorter system Aβ(1-40).

  4. All-atom 3D structure prediction of transmembrane β-barrel proteins from sequences

    PubMed Central

    Hayat, Sikander; Sander, Chris; Marks, Debora S.

    2015-01-01

    Transmembrane β-barrels (TMBs) carry out major functions in substrate transport and protein biogenesis but experimental determination of their 3D structure is challenging. Encouraged by successful de novo 3D structure prediction of globular and α-helical membrane proteins from sequence alignments alone, we developed an approach to predict the 3D structure of TMBs. The approach combines the maximum-entropy evolutionary coupling method for predicting residue contacts (EVfold) with a machine-learning approach (boctopus2) for predicting β-strands in the barrel. In a blinded test for 19 TMB proteins of known structure that have a sufficient number of diverse homologous sequences available, this combined method (EVfold_bb) predicts hydrogen-bonded residue pairs between adjacent β-strands at an accuracy of ∼70%. This accuracy is sufficient for the generation of all-atom 3D models. In the transmembrane barrel region, the average 3D structure accuracy [template-modeling (TM) score] of top-ranked models is 0.54 (ranging from 0.36 to 0.85), with a higher (44%) number of residue pairs in correct strand–strand registration than in earlier methods (18%). Although the nonbarrel regions are predicted less accurately overall, the evolutionary couplings identify some highly constrained loop residues and, for FecA protein, the barrel including the structure of a plug domain can be accurately modeled (TM score = 0.68). Lower prediction accuracy tends to be associated with insufficient sequence information and we therefore expect increasing numbers of β-barrel families to become accessible to accurate 3D structure prediction as the number of available sequences increases. PMID:25858953

  5. Effect of calcium and magnesium on phosphatidylserine membranes: experiments and all-atomic simulations.

    PubMed

    Martín-Molina, Alberto; Rodríguez-Beas, César; Faraudo, Jordi

    2012-05-01

    It is known that phosphatidylserine (PS(-)) lipids have a very similar affinity for Ca(2+) and Mg(2+) cations, as revealed by electrokinetic and stability experiments. However, despite this similar affinity, experimental evidence shows that the presence of Ca(2+) or Mg(2+) induces very different aggregation behavior for PS(-) liposomes as characterized by their fractal dimensions. Also, turbidity measurements confirm substantial differences in aggregation behavior depending on the presence of Ca(2+) or Mg(2+) cations. These puzzling results suggest that although these two cations have a similar affinity for PS(-) lipids, they induce substantial structural differences in lipid bilayers containing each of these cations. In other words, these cations have strong ion-specific effects on the structure of PS(-) membranes. This interpretation is supported by all-atomic molecular-dynamics simulations showing that Ca(2+) and Mg(2+) cations have different binding sites and induce different membrane hydration. We show that although both ions are incorporated deep into the hydrophilic region of the membrane, they have different positions and configurations at the membrane. Absorbed Ca(2+) cations present a peak at a distance ~2 nm from the center of the lipid bilayer, and their most probable binding configuration involves two oxygen atoms from each of the charged moieties of the PS molecule (phosphate and carboxyl groups). In contrast, the distribution of absorbed Mg(2+) cations has two different peaks, located a few angstroms before and after the Ca(2+) peak. The most probable configurations (corresponding to these two peaks) involve binding to two oxygen atoms from carboxyl groups (the most superficial binding peak) or two oxygen atoms from phosphate groups (the most internal peak). Moreover, simulations also show differences in the hydration structure of the membrane: we obtained a hydration of 7.5 and 9 water molecules per lipid in simulations with Ca(2+) and Mg(2

  6. Effect of Calcium and Magnesium on Phosphatidylserine Membranes: Experiments and All-Atomic Simulations

    PubMed Central

    Martín-Molina, Alberto; Rodríguez-Beas, César; Faraudo, Jordi

    2012-01-01

    It is known that phosphatidylserine (PS−) lipids have a very similar affinity for Ca2+ and Mg2+ cations, as revealed by electrokinetic and stability experiments. However, despite this similar affinity, experimental evidence shows that the presence of Ca2+ or Mg2+ induces very different aggregation behavior for PS− liposomes as characterized by their fractal dimensions. Also, turbidity measurements confirm substantial differences in aggregation behavior depending on the presence of Ca2+ or Mg2+ cations. These puzzling results suggest that although these two cations have a similar affinity for PS− lipids, they induce substantial structural differences in lipid bilayers containing each of these cations. In other words, these cations have strong ion-specific effects on the structure of PS− membranes. This interpretation is supported by all-atomic molecular-dynamics simulations showing that Ca2+ and Mg2+ cations have different binding sites and induce different membrane hydration. We show that although both ions are incorporated deep into the hydrophilic region of the membrane, they have different positions and configurations at the membrane. Absorbed Ca2+ cations present a peak at a distance ∼2 nm from the center of the lipid bilayer, and their most probable binding configuration involves two oxygen atoms from each of the charged moieties of the PS molecule (phosphate and carboxyl groups). In contrast, the distribution of absorbed Mg2+ cations has two different peaks, located a few angstroms before and after the Ca2+ peak. The most probable configurations (corresponding to these two peaks) involve binding to two oxygen atoms from carboxyl groups (the most superficial binding peak) or two oxygen atoms from phosphate groups (the most internal peak). Moreover, simulations also show differences in the hydration structure of the membrane: we obtained a hydration of 7.5 and 9 water molecules per lipid in simulations with Ca2+ and Mg2+, respectively. PMID:22824273

  7. Different mode-locking methods in high energy all-normal dispersion Yb femtosecond all-fiber lasers

    NASA Astrophysics Data System (ADS)

    Szczepanek, Jan; Michalska, Maria; Kardaś, Tomasz; Radzewicz, Czesław; Stepanenko, Yuriy

    2015-05-01

    Ultrafast all-fiber oscillators are currently one of the most rapidly developing laser technologies. Many advantages like: environmental stability, low sensitivity to misalignment, excellent beam quality (intrinsic single transverse mode operation), high energy and an excellent active medium efficiency make them the lasers of choice for a variety of applications. In this paper the designs of all-fiber all-normal dispersion femtosecond lasers are described. Due to large positive chirp, the pulses inside the cavity are highly stretched in time and they can achieve higher energies with the same peak power as shorter pulses. High insensitivity to mechanical perturbations or temperature drift is another highly valued property of presented configurations. Two of reported lasers are extremely stable due to the fact that their cavities are built entirely of polarization maintaining fibers and optical elements. We used highly Yb3+ ions doped fibers as an active medium pumped by a fiber coupled 976 nm laser diode. The central wavelength of our laser oscillators was 1030 nm. Three methods of passive mode-locking in all-fiber cavities were studied. In particular, the designs with Nonlinear Polarization Evolution (NPE), Nonlinear Optical Loop Mirror (NOLM) and Nonlinear Amplifying Loop Mirror (NALM) as artificial saturable absorbers were investigated. The most attention was paid to all-PM-fiber configurations. We present two self-starting, high energy, all-fiber configurations: one delivering pulses with energy of 4.3 nJ and dechirped pulse duration of 150 fs based on the NALM and another with a 6.8 nJ, 390 fs pulses in configuration with the NOLM. The influence of different artificial saturable absorber on output pulse characteristics were studied and analyzed.

  8. cNMA: a framework of encounter complex-based normal mode analysis to model conformational changes in protein interactions

    PubMed Central

    Oliwa, Tomasz; Shen, Yang

    2015-01-01

    Motivation: It remains both a fundamental and practical challenge to understand and anticipate motions and conformational changes of proteins during their associations. Conventional normal mode analysis (NMA) based on anisotropic network model (ANM) addresses the challenge by generating normal modes reflecting intrinsic flexibility of proteins, which follows a conformational selection model for protein–protein interactions. But earlier studies have also found cases where conformational selection alone could not adequately explain conformational changes and other models have been proposed. Moreover, there is a pressing demand of constructing a much reduced but still relevant subset of protein conformational space to improve computational efficiency and accuracy in protein docking, especially for the difficult cases with significant conformational changes. Method and results: With both conformational selection and induced fit models considered, we extend ANM to include concurrent but differentiated intra- and inter-molecular interactions and develop an encounter complex-based NMA (cNMA) framework. Theoretical analysis and empirical results over a large data set of significant conformational changes indicate that cNMA is capable of generating conformational vectors considerably better at approximating conformational changes with contributions from both intrinsic flexibility and inter-molecular interactions than conventional NMA only considering intrinsic flexibility does. The empirical results also indicate that a straightforward application of conventional NMA to an encounter complex often does not improve upon NMA for an individual protein under study and intra- and inter-molecular interactions need to be differentiated properly. Moreover, in addition to induced motions of a protein under study, the induced motions of its binding partner and the coupling between the two sets of protein motions present in a near-native encounter complex lead to the improved

  9. Dissociation of a Dynamic Protein Complex Studied by All-Atom Molecular Simulations.

    PubMed

    Zhang, Liqun; Borthakur, Susmita; Buck, Matthias

    2016-02-23

    The process of protein complex dissociation remains to be understood at the atomic level of detail. Computers now allow microsecond timescale molecular-dynamics simulations, which make the visualization of such processes possible. Here, we investigated the dissociation process of the EphA2-SHIP2 SAM-SAM domain heterodimer complex using unrestrained all-atom molecular-dynamics simulations. Previous studies on this system have shown that alternate configurations are sampled, that their interconversion can be fast, and that the complex is dynamic by nature. Starting from different NMR-derived structures, mutants were designed to stabilize a subset of configurations by swapping ion pairs across the protein-protein interface. We focused on two mutants, K956D/D1235K and R957D/D1223R, with attenuated binding affinity compared with the wild-type proteins. In contrast to calculations on the wild-type complexes, the majority of simulations of these mutants showed protein dissociation within 2.4 μs. During the separation process, we observed domain rotation and pivoting as well as a translation and simultaneous rolling, typically to alternate and weaker binding interfaces. Several unsuccessful recapturing attempts occurred once the domains were moderately separated. An analysis of protein solvation suggests that the dissociation process correlates with a progressive loss of protein-protein contacts. Furthermore, an evaluation of internal protein dynamics using quasi-harmonic and order parameter analyses indicates that changes in protein internal motions are expected to contribute significantly to the thermodynamics of protein dissociation. Considering protein association as the reverse of the separation process, the initial role of charged/polar interactions is emphasized, followed by changes in protein and solvent dynamics. The trajectories show that protein separation does not follow a single distinct pathway, but suggest that the mechanism of dissociation is common in

  10. Aligning Experimental and Theoretical Anisotropic B-Factors: Water Models, Normal-Mode Analysis Methods, and Metrics

    PubMed Central

    2014-01-01

    The strength of X-ray crystallography in providing the information for protein dynamics has been under appreciated. The anisotropic B-factors (ADPs) from high-resolution structures are invaluable in studying the relationship among structure, dynamics, and function. Here, starting from an in-depth evaluation of the metrics used for comparing the overlap between two ellipsoids, we applied normal-mode analysis (NMA) to predict the theoretical ADPs and then align them with experimental results. Adding an extra layer of explicitly treated water on protein surface significantly improved the energy minimization results and better reproduced the anisotropy of experimental ADPs. In comparing experimental and theoretical ADPs, we focused on the overlap in shape, the alignment of dominant directions, and the similarity in magnitude. The choices of water molecules, NMA methods, and the metrics for evaluating the overlap of ADPs determined final results. This study provides useful information for exploring the physical basis and the application potential of experimental ADPs. PMID:24673391

  11. From Dark to Bright: First-Order Perturbation Theory with Analytical Mode Normalization for Plasmonic Nanoantenna Arrays Applied to Refractive Index Sensing.

    PubMed

    Weiss, T; Mesch, M; Schäferling, M; Giessen, H; Langbein, W; Muljarov, E A

    2016-06-10

    We present a first-order perturbation theory to calculate the frequency shift and linewidth change of photonic resonances in one- and two-dimensional periodic structures under modifications of the surrounding refractive index. Our method is based on the resonant state expansion, for which we extend the analytical mode normalization to periodic structures. We apply this theory to calculate the sensitivity of bright dipolar and much darker quadrupolar plasmonic modes by determining the maximum shift and optimal sensing volume. PMID:27341256

  12. From Dark to Bright: First-Order Perturbation Theory with Analytical Mode Normalization for Plasmonic Nanoantenna Arrays Applied to Refractive Index Sensing

    NASA Astrophysics Data System (ADS)

    Weiss, T.; Mesch, M.; Schäferling, M.; Giessen, H.; Langbein, W.; Muljarov, E. A.

    2016-06-01

    We present a first-order perturbation theory to calculate the frequency shift and linewidth change of photonic resonances in one- and two-dimensional periodic structures under modifications of the surrounding refractive index. Our method is based on the resonant state expansion, for which we extend the analytical mode normalization to periodic structures. We apply this theory to calculate the sensitivity of bright dipolar and much darker quadrupolar plasmonic modes by determining the maximum shift and optimal sensing volume.

  13. Folding peptides and proteins with all-atom physics: methods and applications

    NASA Astrophysics Data System (ADS)

    Shell, M. Scott

    2008-03-01

    Computational methods offer powerful tools for investigating proteins and peptides at the molecular-level; however, it has proven challenging to reproduce the long time scale folding processes of these molecules at a level that is both faithful to the atomic driving forces and attainable with modern commodity cluster computing. Alternatively, the past decade has seen significant progress in using bioinformatics-based approaches to infer the three dimensional native structures of proteins, drawing upon extensive knowledge databases of known protein structures [1]. These methods work remarkably well when a homologous protein can be found to provide a structural template for a candidate sequence. However, in cases where homology to database proteins is low, where the folding pathway is of interest, or where conformational flexibility is substantial---as in many emerging protein and peptide technologies---bioinformatics methods perform poorly. There is therefore great interest in seeing purely physics-based approaches succeed. We discuss a purely physics-based, database-free folding method, relying on proper thermal sampling (replica exchange molecular dynamics) and molecular potential energy functions. In order to surmount the tremendous computational demands of all-atom folding simulations, our approach implements a conformational search strategy based on a putative protein folding mechanism called zipping and assembly [2-4]. That is, we explicitly seek out potential folding pathways inferred from short simulations, and iteratively pursue all such routes by coaxing a polypeptide chain along them. The method is called the Zipping and Assembly Method (ZAM) and it works in two parts: (1) the full polypeptide chain is broken into small fragments that are first simulated independently and then successively re-assembled into larger segments with further sampling, and (2) consistently stable structure in fragments is detected and locked into place, in order to avoid re

  14. All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins

    PubMed Central

    2016-01-01

    We present an extension of the all-atom internal-coordinate force field, ICMFF, that allows for simulation of heterogeneous systems including hexopyranose saccharides and glycan chains in addition to proteins. A library of standard glycan geometries containing α- and β-anomers of the most common hexapyranoses, i.e., d-galactose, d-glucose, d-mannose, d-xylose, l-fucose, N-acetylglucosamine, N-acetylgalactosamine, sialic, and glucuronic acids, is created based on the analysis of the saccharide structures reported in the Cambridge Structural Database. The new force field parameters include molecular electrostatic potential-derived partial atomic charges and the torsional parameters derived from quantum mechanical data for a collection of minimal molecular fragments and related molecules. The ϕ/ψ torsional parameters for different types of glycosidic linkages are developed using model compounds containing the key atoms in the full carbohydrates, i.e., glycosidic-linked tetrahydropyran–cyclohexane dimers. Target data for parameter optimization include two-dimensional energy surfaces corresponding to the ϕ/ψ glycosidic dihedral angles in the disaccharide analogues, as determined by quantum mechanical MP2/6-31G** single-point energies on HF/6-31G** optimized structures. To achieve better agreement with the observed geometries of glycosidic linkages, the bond angles at the O-linkage atoms are added to the internal variable set and the corresponding bond bending energy term is parametrized using quantum mechanical data. The resulting force field is validated on glycan chains of 1–12 residues from a set of high-resolution X-ray glycoprotein structures based on heavy atom root-mean-square deviations of the lowest-energy glycan conformations generated by the biased probability Monte Carlo (BPMC) molecular mechanics simulations from the native structures. The appropriate BPMC distributions for monosaccharide–monosaccharide and protein–glycan linkages are derived

  15. Transform-limited pulse generation in normal cavity dispersion erbium doped single-walled carbon nanotubes mode-locked fiber ring laser.

    PubMed

    Chernysheva, M A; Krylov, A A; Ogleznev, A A; Arutyunyan, N R; Pozharov, A S; Obraztsova, E D; Dianov, E M

    2012-10-01

    We demonstrate an erbium doped fiber ring laser mode-locked with a carboxymetylcellulose high-optical quality film with dispersed single-walled carbon nanotubes (SWCNT). The laser with large normal net cavity dispersion generates near bandwidth-limited picosecond inverse modified soliton pulses at 1.56 µm.

  16. Ultra-broadband dissipative soliton and noise-like pulse generation from a normal dispersion mode-locked Tm-doped all-fiber laser.

    PubMed

    Sobon, Grzegorz; Sotor, Jaroslaw; Martynkien, Tadeusz; Abramski, Krzysztof M

    2016-03-21

    We report generation of ultra-broadband dissipative solitons and noise-like pulses from a simple, fully fiberized mode-locked Tm-doped fiber laser. The oscillator operates in the normal net dispersion regime and is mode-locked via nonlinear polarization evolution. Depending on the cavity dispersion, the laser was capable of generating 60 nm or 100 nm broad dissipative solitons. These are the broadest spectra generated from a normal dispersion mode-locked Tm-doped fiber laser so far. The same oscillator might also operate in the noise-like pulse regime with extremely broad emission spectra (over 300 nm), which also significantly outperforms the previous reports. PMID:27136809

  17. Empirical relations to determine the normalized spot size of a single-mode trapezoidal index fiber and computation of its propagation characteristics

    NASA Astrophysics Data System (ADS)

    Mallick, Aswini Kumar; Sarkar, Somenath

    2014-07-01

    Simple and complete empirical relations are presented here to determine a normalized spot size in terms of normalized frequencies over a long range and aspect ratio of a trapezoidal index single-mode fiber considering Gaussian approximation of the fundamental mode following the Marcuse method for the first time. After verification of their validity for arbitrary values of aspect ratio and normalized frequency, we calculate various propagation characteristics viz. dispersion and splice loss by using our formulations. Upon comparison, we observe an excellent match and the validity of our results with exact values and other results available in the literature. These formulas should attract the attention of experimentalists as a simple alternative to the rigorous methods of estimating the propagation characteristics of such fibers.

  18. An Evolutionary Strategy for All-Atom Folding of the 60-Amino-Acid Bacterial Ribosomal Protein L20

    PubMed Central

    Schug, A.; Wenzel, W.

    2006-01-01

    We have investigated an evolutionary algorithm for de novo all-atom folding of the bacterial ribosomal protein L20. We report results of two simulations that converge to near-native conformations of this 60-amino-acid, four-helix protein. We observe a steady increase of “native content” in both simulated ensembles and a large number of near-native conformations in their final populations. We argue that these structures represent a significant fraction of the low-energy metastable conformations, which characterize the folding funnel of this protein. These data validate our all-atom free-energy force field PFF01 for tertiary structure prediction of a previously inaccessible structural family of proteins. We also compare folding simulations of the evolutionary algorithm with the basin-hopping technique for the Trp-cage protein. We find that the evolutionary algorithm generates a dynamic memory in the simulated population, which leads to faster overall convergence. PMID:16565067

  19. All-atom simulation study of protein PTH(1-34) by using the Wang-Landau sampling method

    NASA Astrophysics Data System (ADS)

    Kim, Seung-Yeon; Kwak, Wooseop

    2014-12-01

    We perform simulations of the N-terminal 34-residue protein fragment PTH(1-34), consisting of 581 atoms, of the 84-residue human parathyroid hormone by using the all-atom ECEPP/3 force field and the Wang-Landau sampling method. Through a massive high-performance computation, the density of states and the partition function Z( T), as a continuous function of T, are obtained for PTH(1-34). From the continuous partition function Z( T), the partition function zeros of PTH(1-34) are evaluated for the first time. From both the specific heat and the partition function zeros, two characteristic transition temperatures are obtained for the all-atom protein PTH(1-34). The higher transition temperature T 1 and the lower transition temperature T 2 of PTH(1-34) can be interpreted as the collapse temperature T θ and the folding temperature T f , respectively.

  20. Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.

    PubMed

    Reinhardt, Aleks; Doye, Jonathan P K; Noya, Eva G; Vega, Carlos

    2012-11-21

    We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using over-biassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging.

  1. High frequency normal mode statistics in a shallow water waveguide: the effect of random linear internal waves.

    PubMed

    Raghukumar, Kaustubha; Colosi, John A

    2014-07-01

    Using transport theory and Monte Carlo numerical simulation, the statistical properties of mode propagation at a frequency of 1 kHz are studied in a shallow water environment with random sound-speed perturbations from linear internal waves. The environment is typical of summer conditions in the mid-Atlantic bight during the Shallow Water 2006 experiment. Observables of interest include the second and fourth moments of the mode amplitudes, which are relevant to full-field mean intensity and scintillation index. It is found that mode phase randomization has a strong adiabatic component while at the same time mode coupling rates are significant. As a consequence, a computationally efficient transport theory is presented, which models cross-mode correlation adiabatically, but accounts for mode coupling using the mode energy equations of Creamer [(1996). J. Acoust. Soc. Am. 99, 2825-2838]. The theory also has closed-form expressions for the internal wave scattering matrix and a correction for an edge effect. The hybrid transport theory is shown to accurately reproduce many statistical quantities from the Monte Carlo simulations.

  2. Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel.

    PubMed

    Li, Xianfeng; Murthy, N Sanjeeva; Becker, Matthew L; Latour, Robert A

    2016-06-24

    A multiscale modeling approach is presented for the efficient construction of an equilibrated all-atom model of a cross-linked poly(ethylene glycol) (PEG)-based hydrogel using the all-atom polymer consistent force field (PCFF). The final equilibrated all-atom model was built with a systematic simulation toolset consisting of three consecutive parts: (1) building a global cross-linked PEG-chain network at experimentally determined cross-link density using an on-lattice Monte Carlo method based on the bond fluctuation model, (2) recovering the local molecular structure of the network by transitioning from the lattice model to an off-lattice coarse-grained (CG) model parameterized from PCFF, followed by equilibration using high performance molecular dynamics methods, and (3) recovering the atomistic structure of the network by reverse mapping from the equilibrated CG structure, hydrating the structure with explicitly represented water, followed by final equilibration using PCFF parameterization. The developed three-stage modeling approach has application to a wide range of other complex macromolecular hydrogel systems, including the integration of peptide, protein, and/or drug molecules as side-chains within the hydrogel network for the incorporation of bioactivity for tissue engineering, regenerative medicine, and drug delivery applications.

  3. Steady-state entanglement and normal-mode splitting in an atom-assisted optomechanical system with intensity-dependent coupling

    SciTech Connect

    Barzanjeh, Sh.; Naderi, M. H.; Soltanolkotabi, M.

    2011-12-15

    In this paper, we study theoretically bipartite and tripartite continuous variable entanglement as well as normal-mode splitting in a single-atom cavity optomechanical system with intensity-dependent coupling. The system under consideration is formed by a Fabry-Perot cavity with a thin vibrating end mirror and a two-level atom in the Gaussian standing wave of the cavity mode. We first derive the general form of the Hamiltonian describing the tripartite intensity-dependent atom-field-mirror coupling due to the presence of the cavity mode structure. We then restrict our treatment to the first vibrational sideband of the mechanical resonator and derive a tripartite atom-field-mirror Hamiltonian. We show that when the optical cavity is intensely driven, one can generate bipartite entanglement between any pair in the tripartite system and that, due to entanglement sharing, atom-mirror entanglement is efficiently generated at the expense of optical-mechanical and optical-atom entanglement. We also find that in such a system, when the Lamb-Dicke parameter is large enough, one can simultaneously observe the normal mode splitting into three modes.

  4. Effect of damping on excitability of high-order normal modes. [for a large space telescope spacecraft

    NASA Technical Reports Server (NTRS)

    Merchant, D. H.; Gates, R. M.; Straayer, J. W.

    1975-01-01

    The effect of localized structural damping on the excitability of higher-order large space telescope spacecraft modes is investigated. A preprocessor computer program is developed to incorporate Voigt structural joint damping models in a finite-element dynamic model. A postprocessor computer program is developed to select critical modes for low-frequency attitude control problems and for higher-frequency fine-stabilization problems. The selection is accomplished by ranking the flexible modes based on coefficients for rate gyro, position gyro, and optical sensor, and on image-plane motions due to sinusoidal or random PSD force and torque inputs.

  5. Mode-locked femtosecond all-normal all-PM Yb-doped fiber laser using a nonlinear amplifying loop mirror.

    PubMed

    Aguergaray, Claude; Broderick, Neil G R; Erkintalo, Miro; Chen, Jocelyn S Y; Kruglov, Vladimir

    2012-05-01

    We report on a new design for a passively mode locked fibre laser employing all normal dispersion polarisation maintaining fibres operating at 1 μm. The laser produces linearly polarized, linearly chirped pulses that can be recompressed down to 344 fs. Compared to previous laser designs the cavity is mode-locked using a nonlinear amplifying fibre loop mirror that provides an additional degree of freedom allowing easy control over the pulse parameters. This is a robust laser design with excellent reliability and lifetime.

  6. Differential Lipid Profiles of Normal Human Brain Matter and Gliomas by Positive and Negative Mode Desorption Electrospray Ionization – Mass Spectrometry Imaging

    PubMed Central

    Pirro, Valentina; Hattab, Eyas M.; Cohen-Gadol, Aaron A.; Cooks, R. Graham

    2016-01-01

    Desorption electrospray ionization—mass spectrometry (DESI-MS) imaging was used to analyze unmodified human brain tissue sections from 39 subjects sequentially in the positive and negative ionization modes. Acquisition of both MS polarities allowed more complete analysis of the human brain tumor lipidome as some phospholipids ionize preferentially in the positive and others in the negative ion mode. Normal brain parenchyma, comprised of grey matter and white matter, was differentiated from glioma using positive and negative ion mode DESI-MS lipid profiles with the aid of principal component analysis along with linear discriminant analysis. Principal component–linear discriminant analyses of the positive mode lipid profiles was able to distinguish grey matter, white matter, and glioma with an average sensitivity of 93.2% and specificity of 96.6%, while the negative mode lipid profiles had an average sensitivity of 94.1% and specificity of 97.4%. The positive and negative mode lipid profiles provided complementary information. Principal component–linear discriminant analysis of the combined positive and negative mode lipid profiles, via data fusion, resulted in approximately the same average sensitivity (94.7%) and specificity (97.6%) of the positive and negative modes when used individually. However, they complemented each other by improving the sensitivity and specificity of all classes (grey matter, white matter, and glioma) beyond 90% when used in combination. Further principal component analysis using the fused data resulted in the subgrouping of glioma into two groups associated with grey and white matter, respectively, a separation not apparent in the principal component analysis scores plots of the separate positive and negative mode data. The interrelationship of tumor cell percentage and the lipid profiles is discussed, and how such a measure could be used to measure residual tumor at surgical margins. PMID:27658243

  7. High-frequency normal-mode statistics in shallow water: the combined effect of random surface and internal waves.

    PubMed

    Raghukumar, Kaustubha; Colosi, John A

    2015-05-01

    In an earlier article, the statistical properties of mode propagation were studied at a frequency of 1 kHz in a shallow water environment with random sound-speed perturbations from linear internal waves, using a hybrid transport theory and Monte Carlo numerical simulations. Here, the analysis is extended to include the effects of random linear surface waves, in isolation and in combination with internal waves. Mode coupling rates for both surface and internal waves are found to be significant, but strongly dependent on mode number. Mode phase randomization by surface waves is found to be dominated by coupling effects, and therefore a full transport theory treatment of the range evolution of the cross mode coherence matrix is needed. The second-moment of mode amplitudes is calculated using transport theory, thereby providing the mean intensity while the fourth-moment is calculated using Monte Carlo simulations, which provides the scintillation index. The transport theory results for second-moment statistics are shown to closely reproduce Monte Carlo simulations. Both surface waves and internal waves strongly influence the acoustic field fluctuations.

  8. Putative membrane lytic sites of P-type and S-type cardiotoxins from snake venoms as probed by all-atom molecular dynamics simulations.

    PubMed

    Gorai, Biswajit; Karthikeyan, Muthusamy; Sivaraman, Thirunavukkarasu

    2016-10-01

    Cardiotoxins (CTXs) belonging to the three-finger toxin superfamily of snake venoms are one of principal toxic components and the protein toxins exhibit membrane lytic activities when the venoms are injected into victims. In the present study, complex formations between CTX VI (a P-type CTX from Naja atra) and CTX1 (an S-type CTX from Naja naja) on zwitterionic POPC bilayers (a major lipid component of cell membranes) have been studied in near physiological conditions for a total dynamic time scale of 1.35 μs using all-atom molecular dynamics (MD) simulations. Comprehensive analyses of the MD data revealed that residues such as Leu1, Lys2, Tyr11, Lys31, Asp57 and Arg58 of CTX VI, and Ala16, Lys30 and Arg58 of CTX1 were crucial for establishing interactions with the POPC bilayer. Moreover, loop I, along with globular head and loop II of CTX VI, and loop II of CTX1 were found to be the structural regions chiefly governing complex formation of the respective proteins with POPC. Rationalizations for the differential binding modes of CTXs and implications of the findings for designing small molecular inhibitors to the toxins are also discussed. Graphical Abstract Binding modes of a P-type CTX and an S-type CTX towards the POPC bilayer. PMID:27628673

  9. Three key regimes of single pulse generation per round trip of all-normal-dispersion fiber lasers mode-locked with nonlinear polarization rotation.

    PubMed

    Smirnov, Sergey; Kobtsev, Sergey; Kukarin, Sergey; Ivanenko, Aleksey

    2012-11-19

    We show experimentally and numerically new transient lasing regime between stable single-pulse generation and noise-like generation. We characterize qualitatively all three regimes of single pulse generation per round-trip of all-normal-dispersion fiber lasers mode-locked due to effect of nonlinear polarization evolution. We study spectral and temporal features of pulses produced in all three regimes as well as compressibility of such pulses. Simple criteria are proposed to identify lasing regime in experiment. PMID:23187603

  10. Three key regimes of single pulse generation per round trip of all-normal-dispersion fiber lasers mode-locked with nonlinear polarization rotation.

    PubMed

    Smirnov, Sergey; Kobtsev, Sergey; Kukarin, Sergey; Ivanenko, Aleksey

    2012-11-19

    We show experimentally and numerically new transient lasing regime between stable single-pulse generation and noise-like generation. We characterize qualitatively all three regimes of single pulse generation per round-trip of all-normal-dispersion fiber lasers mode-locked due to effect of nonlinear polarization evolution. We study spectral and temporal features of pulses produced in all three regimes as well as compressibility of such pulses. Simple criteria are proposed to identify lasing regime in experiment.

  11. High energy pulses generation with giant spectrum bandwidth and submegahertz repetition rate from a passively mode-locked Yb-doped fiber laser in all normal dispersion cavity

    NASA Astrophysics Data System (ADS)

    Lin, J.-H.; Wang, D.; Lin, K.-H.

    2011-01-01

    Robust passively mode-locked pulse generation with low pulse repetition rate and giant spectrum bandwidth in an all-fiber, all-normal-dispersion ytterbium-doped fiber laser has been experimentally demonstrated using nonlinear polarization evolution technique. The highest pulse energy over 20 nJ with spectrum bandwidth over 50 nm can be experimentally obtained at 175 mW pump power. The mode-locked pulses reveal broadened 3-dB pulsewidth about several nanosecond and widened pedestal in time trace that is resulted from enormous dispersion in laser cavity and gain dynamics. At certain mode-locking state, a spectrum gap around 1056 nm are observed between the three and four energy levels of Yb-doped fiber laser. By properly rotating the polarization controller, the gap can be eliminated due to four-wave mixing to produce more flattened spectrum output.

  12. Computation of synthetic seismograms in a 3 dimensional Earth and inversion of eigenfrequency and Q quality factor datasets of normal modes

    NASA Astrophysics Data System (ADS)

    Roch, Julien; Clevede, Eric; Roult, Genevieve

    2010-05-01

    The 26 December 2004 Sumatra-Andaman event is the third biggest earthquake that has never been recorded but the first recorded with high quality broad-band seismometers. Such an earthquake offered a good opportunity for studying the normal modes of the Earth and particularly the gravest ones (frequency lower than 1 mHz) which provide important information on deep Earth. The splitting of some modes has been carefully analyzed. The eigenfrequencies and the Q quality factors of particular singlets have been retrieved with an unprecedented precision. In some cases, the eigenfrequencies of some singlets exhibit a clear shift when compared to the theoretical eigenfrequencies. Some core modes such as the 3S2 mode present an anomalous splitting, that is to say, a splitting width much larger than the expected one. Such anomalous splitting is presently admitted to be due to the existence of lateral heterogeneities in the inner core. We need an accurate model of the whole Earth and a method to compute synthetic seismograms in order to compare synthetic and observed data and to explain the behavior of such modes. Synthetic seismograms are computed by normal modes summation using a perturbative method developed up to second order in amplitude and up to third order in frequency (HOPT method). The last step consists in inverting both eigenfrequency and Q quality factor datasets in order to better constrain the deep Earth structure and especially the inner core. In order to find models of acceptable data fit in a multidimensional parameter space, we use the neighborhood algorithm method which is a derivative-free search method. It is particularly well adapted in our case (non linear problem) and is easy to tune with only 2 parameters. Our purpose is to find an ensemble of models that fit the data rather than a unique model.

  13. Surface enhanced Raman scattering, natural bond orbitals and Mulliken atomic charge distribution in the normal modes of diethyldithiocarbamate cadmium (II) complex, [Cd(DDTC)₂].

    PubMed

    Soto, C A Téllez; Costa, A C; Versiane, O; Lemma, T; Machado, N C F; Mondragón, M A; Martin, A A

    2015-07-01

    Theoretical and experimental bands have been assigned to the Fourier Transform Infrared (FT-IR) and FT-Raman spectra of the bis(diethyldithiocarbamate)Cd(II) complex, abbreviated as ([Cd(DDTC)2]). The calculations and spectral interpretation have been based on the DFT/B3LYP method, infrared and Raman second derivative spectra, and band deconvolution analysis to assist in the assignment of observed fundamentals. This study validated the unusual pseudo tetrahedral molecular structure formed around the Cd(II) cation. Surface-enhanced Raman scattering (SERS) was used to determine the interactions of the normal-modes of the diethyldithiocarbamate cadmium (II) complex on nano-structured silver surfaces. Natural bond orbital (NBO) analysis was also carried out to study the Cd(II) hybridization causing the pseudo tetrahedral geometry of the framework of the [Cd(DDTC)2] complex, and to confirm the charge transfer mechanisms through second order perturbation theory analysis of the Fox Matrix. In order to find out the electronic dispersion of the Mulliken atomic charges (MAC) in the normal modes, we calculated the MAC for each normal mode and correlated these values with the SERS effect. Experimental UV-Vis spectra were obtained and charge transfer bands were assigned. Good agreement between the calculated and experimental values for the vibrational and UV-Vis spectra was obtained.

  14. The equilibrium properties and folding kinetics of an all-atom Go model of the Trp-cage.

    PubMed

    Linhananta, Apichart; Boer, Jesse; MacKay, Ian

    2005-03-15

    The ultrafast-folding 20-residue Trp-cage protein is quickly becoming a new benchmark for molecular dynamics studies. Already several all-atom simulations have probed its equilibrium and kinetic properties. In this work an all-atom Go model is used to accurately represent the side-chain packing and native atomic contacts of the Trp-cage. The model reproduces the hallmark thermodynamics cooperativity of small proteins. Folding simulations observe that in the fast-folding dominant pathway, partial alpha-helical structure forms before hydrophobic core collapse. In the slow-folding secondary pathway, partial core collapse occurs before helical structure. The slow-folding rate of the secondary pathway is attributed to the loss of side-chain rotational freedom, due to the early core collapse, which impedes the helix formation. A major finding is the observation of a low-temperature kinetic intermediate stabilized by a salt bridge between residues Asp-9 and Arg-16. Similar observations [R. Zhou, Proc. Natl. Acad. Sci. U.S.A. 100, 13280 (2003)] were reported in a recent study using an all-atom model of the Trp-cage in explicit water, in which the salt-bridge stabilized intermediate was hypothesized to be the origin of the ultrafast-folding mechanism. A theoretical mutation that eliminates the Asp-9-Arg-16 salt bridge, but leaves the residues intact, is performed. Folding simulations of the mutant Trp-cage observe a two-state free-energy landscape with no kinetic intermediate and a significant decrease in the folding rate, in support of the hypothesis.

  15. Synthesis, vibrational spectra, and normal mode analysis of nickel(II) 1,5-dihydroxy-1,5-dimethyloctaethylbacteriochlorin. A model for bacteriochlorophylls

    SciTech Connect

    Hu, S.; Mukherjee, A.; Spiro, T.G. )

    1993-12-29

    Resonance Raman (RR) and FT-IR spectra are reported for nickel(II) 1,5-dihydroxy-1,5-dimethyloctaethylbacteriochlorin [Ni(HOEBC)] and its meso-d[sub 4] isotopomer. All the in-plane skeletal RR-active modes and most IR-active modes are assigned with the aid of a normal mode analysis by using a force field developed for nickel(II) octaethylporphyrin and by scaling the bond stretch force constants to bond lengths revealed in the crystal structure of nickel(II) octaethylbacteriochlorin. The calculated eigenvectors provide insight into the essential vibrational characteristics of metallobacteriochlorins. The RR spectra of Ni(HOEBC) were acquired with a variety of excitation wavelengths, near resonance with the B[sub x], Q[sub x], and Q[sub y] transitions. The enhancement pattern of the observed RR intensities reveals that the B[sub x]- and near-Q[sub y]-resonant spectra are dominated by Franck-Condon-active modes while the Q[sub x]-resonant spectrum is dominated by vibronically active modes. The B[sub x]-resonant spectrum also shows significant vibronic scattering, via coupling between the B[sub x]- and B[sub y]-excited states. Frequencies correlate well among Ni(II) complexes of octaethylporphine (OEP) and hydroporphyrins for modes containing similar local mode contributions, when allowance is made for C[sub beta]-C[sub beta] bond order reduction and the effects of symmetry lowering. Assignments are proposed for the existing RR data on bacteriochlorophyll a. 32 refs., 14 figs., 6 tabs.

  16. Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique

    SciTech Connect

    Fry-Petit, A. M. E-mail: afry@fullerton.edu; Sheckelton, J. P.; McQueen, T. M. E-mail: afry@fullerton.edu; Rebola, A. F.; Fennie, C. J.; Mourigal, M.; Valentine, M.; Drichko, N.

    2015-09-28

    For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn{sub 2}Mo{sub 3}O{sub 8}, this approach allows direct assignment of the constrained rotational mode of Mo{sub 3}O{sub 13} clusters and internal modes of MoO{sub 6} polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems.

  17. Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique.

    PubMed

    Fry-Petit, A M; Rebola, A F; Mourigal, M; Valentine, M; Drichko, N; Sheckelton, J P; Fennie, C J; McQueen, T M

    2015-09-28

    For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn2Mo3O8, this approach allows direct assignment of the constrained rotational mode of Mo3O13 clusters and internal modes of MoO6 polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems.

  18. Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique

    NASA Astrophysics Data System (ADS)

    Fry-Petit, A. M.; Rebola, A. F.; Mourigal, M.; Valentine, M.; Drichko, N.; Sheckelton, J. P.; Fennie, C. J.; McQueen, T. M.

    2015-09-01

    For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn2Mo3O8, this approach allows direct assignment of the constrained rotational mode of Mo3O13 clusters and internal modes of MoO6 polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems.

  19. Study of different HILIC, mixed-mode, and other aqueous normal-phase approaches for the liquid chromatography/mass spectrometry-based determination of challenging polar pesticides.

    PubMed

    Vass, Andrea; Robles-Molina, José; Pérez-Ortega, Patricia; Gilbert-López, Bienvenida; Dernovics, Mihaly; Molina-Díaz, Antonio; García-Reyes, Juan F

    2016-07-01

    The aim of the study was to evaluate the performance of different chromatographic approaches for the liquid chromatography/mass spectrometry (LC-MS(/MS)) determination of 24 highly polar pesticides. The studied compounds, which are in most cases unsuitable for conventional LC-MS(/MS) multiresidue methods were tested with nine different chromatographic conditions, including two different hydrophilic interaction liquid chromatography (HILIC) columns, two zwitterionic-type mixed-mode columns, three normal-phase columns operated in HILIC-mode (bare silica and two silica-based chemically bonded columns (cyano and amino)), and two standard reversed-phase C18 columns. Different sets of chromatographic parameters in positive (for 17 analytes) and negative ionization modes (for nine analytes) were examined. In order to compare the different approaches, a semi-quantitative classification was proposed, calculated as the percentage of an empirical performance value, which consisted of three main features: (i) capacity factor (k) to characterize analyte separation from the void, (ii) relative response factor, and (iii) peak shape based on analytes' peak width. While no single method was able to provide appropriate detection of all the 24 studied species in a single run, the best suited approach for the compounds ionized in positive mode was based on a UHPLC HILIC column with 1.8 μm particle size, providing appropriate results for 22 out of the 24 species tested. In contrast, the detection of glyphosate and aminomethylphosphonic acid could only be achieved with a zwitterionic-type mixed-mode column, which proved to be suitable only for the pesticides detected in negative ion mode. Finally, the selected approach (UHPLC HILIC) was found to be useful for the determination of multiple pesticides in oranges using HILIC-ESI-MS/MS, with limits of quantitation in the low microgram per kilogram in most cases. Graphical Abstract HILIC improves separation of multiclass polar pesticides.

  20. Study of different HILIC, mixed-mode, and other aqueous normal-phase approaches for the liquid chromatography/mass spectrometry-based determination of challenging polar pesticides.

    PubMed

    Vass, Andrea; Robles-Molina, José; Pérez-Ortega, Patricia; Gilbert-López, Bienvenida; Dernovics, Mihaly; Molina-Díaz, Antonio; García-Reyes, Juan F

    2016-07-01

    The aim of the study was to evaluate the performance of different chromatographic approaches for the liquid chromatography/mass spectrometry (LC-MS(/MS)) determination of 24 highly polar pesticides. The studied compounds, which are in most cases unsuitable for conventional LC-MS(/MS) multiresidue methods were tested with nine different chromatographic conditions, including two different hydrophilic interaction liquid chromatography (HILIC) columns, two zwitterionic-type mixed-mode columns, three normal-phase columns operated in HILIC-mode (bare silica and two silica-based chemically bonded columns (cyano and amino)), and two standard reversed-phase C18 columns. Different sets of chromatographic parameters in positive (for 17 analytes) and negative ionization modes (for nine analytes) were examined. In order to compare the different approaches, a semi-quantitative classification was proposed, calculated as the percentage of an empirical performance value, which consisted of three main features: (i) capacity factor (k) to characterize analyte separation from the void, (ii) relative response factor, and (iii) peak shape based on analytes' peak width. While no single method was able to provide appropriate detection of all the 24 studied species in a single run, the best suited approach for the compounds ionized in positive mode was based on a UHPLC HILIC column with 1.8 μm particle size, providing appropriate results for 22 out of the 24 species tested. In contrast, the detection of glyphosate and aminomethylphosphonic acid could only be achieved with a zwitterionic-type mixed-mode column, which proved to be suitable only for the pesticides detected in negative ion mode. Finally, the selected approach (UHPLC HILIC) was found to be useful for the determination of multiple pesticides in oranges using HILIC-ESI-MS/MS, with limits of quantitation in the low microgram per kilogram in most cases. Graphical Abstract HILIC improves separation of multiclass polar pesticides

  1. Wilsonville SRC-I pilot plant: I. Fractionation area corrosion studies; II. Hot vs. normal separation mode of operation

    SciTech Connect

    Lee, J.M.

    1981-04-01

    Extensive corrosion studies in solvent recovery columns have been done with different coals (mainly Kentucky number 9 Lafayette, Dotiki and Fies). Sodium carbonate (0.1 to 1.1% of coal) was added as neutralizer to control corrosion rate. Chloride balance runs were made for isolation of corrosive streams with high chlorine content. A caustic wash program of inlet streams has been developed for selective treatment of corrosive streams as an alternative means for possible replacement of sodium carbonate addition. High chlorine content coals such as Kentucky number 9 Lafayette and Dotiki (0.2 to 0.3%) were very corrosive, compared to low chlorine content coal, Kentucky number 9 Fies (< 0.1%). Sodium carbonate addition (0.6 to 0.7% of coal) reduced corrosion rate from 500 MPY to an insignificant level of less than 5 MPY. Caustic wash of solvents could reduce corrosion rate by 50%, removing most corrosive compounds present in the 440 to 480/sup 0/F boiling fraction. Extensive studies for the hot separator mode of operation have been done as a means of saving substantial energy by elimination of dissolver slurry cooling (0.3 MM Btu/hr) and reheating for solvent recovery (1 MM Btu/h). Impacts of the hot separator mode on plant operability, product quality and Kerr-McGee CSD Unit recovery have been studied. The hot separator mode of operation was carried out by controlling the V103 temperature to 740/sup 0/F. It was observed that preasphaltene contents increased in the SRC products such as V110 L/F SRC and CSD feed; CSD unit recovery was not affected significantly; solvent quality was not affected significantly.

  2. Reduction of timing jitter and intensity noise in normal-dispersion passively mode-locked fiber lasers by narrow band-pass filtering.

    PubMed

    Qin, Peng; Song, Youjian; Kim, Hyoji; Shin, Junho; Kwon, Dohyeon; Hu, Minglie; Wang, Chingyue; Kim, Jungwon

    2014-11-17

    Fiber lasers mode-locked with normal cavity dispersion have recently attracted great attention due to large output pulse energy and femtosecond pulse duration. Here we accurately characterized the timing jitter of normal-dispersion fiber lasers using a balanced cross-correlation method. The timing jitter characterization experiments show that the timing jitter of normal-dispersion mode-locked fiber lasers can be significantly reduced by using narrow band-pass filtering (e.g., 7-nm bandwidth filtering in this work). We further identify that the timing jitter of the fiber laser is confined in a limited range, which is almost independent of cavity dispersion map due to the amplifier-similariton formation by insertion of the narrow bandpass filter. The lowest observed timing jitter reaches 0.57 fs (rms) integrated from 10 kHz to 10 MHz Fourier frequency. The rms relative intensity noise (RIN) is also reduced from 0.37% to 0.02% (integrated from 1 kHz to 5 MHz Fourier frequency) by the insertion of narrow band-pass filter.

  3. Application of normal mode theory to seismic source and structure problems: Seismic investigations of upper mantle lateral heterogeneity. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Okal, E. A.

    1978-01-01

    The theory of the normal modes of the earth is investigated and used to build synthetic seismograms in order to solve source and structural problems. A study is made of the physical properties of spheroidal modes leading to a rational classification. Two problems addressed are the observability of deep isotropic seismic sources and the investigation of the physical properties of the earth in the neighborhood of the Core-Mantle boundary, using SH waves diffracted at the core's surface. Data sets of seismic body and surface waves are used in a search for possible deep lateral heterogeneities in the mantle. In both cases, it is found that seismic data do not require structural differences between oceans and continents to extend deeper than 250 km. In general, differences between oceans and continents are found to be on the same order of magnitude as the intrinsic lateral heterogeneity in the oceanic plate brought about by the aging of the oceanic lithosphere.

  4. Ab initio calculation of transition state normal mode properties and rate constants for the H(T)+CH4(CD4) abstraction and exchange reactions

    NASA Astrophysics Data System (ADS)

    Schatz, George C.; Walch, Stephen P.; Wagner, Albert F.

    1980-11-01

    We present ab initio (GVB-POL-CI) calculations for enough of the region about the abstraction and exchange saddle points for H(T)+CH4(CD4) to perform a full normal mode analysis of the transition states. The resulting normal mode frequencies are compared to four other published surfaces: an ab initio UHF-SCF calculation by Carsky and Zahradnik, a semiempirical surface by Raff, and two semiempirical surfaces by Kurylo, Hollinden, and Timmons. Significant quantitative and qualitative differences exist between the POL-CI results and those of the other surfaces. Transition state theory rate constants and vibrationally adiabatic reaction threshold energies were computed for all surfaces and compared to available experimental values. For abstraction, the POL-CI rates are in good agreement with experimental rates and in better agreement than are the rates of any of the other surfaces. For exchange, uncertainties in the experimental values and in the importance of vibrationally nonadiabatic effects cloud the comparison of theory to experiment. Tentative conclusions are that the POL-CI barrier is too low by several kcal. Unless vibrationaly nonadiabatic effects are severe, the POL-CI surface is still in better agreement with experiment than are the other surfaces. The rates for a simple 3-atom transition state theory model (where CH3 is treated as an atom) are compared to the rates for the full 6-atom model. The kinetic energy coupling of reaction coordinate modes to methyl group modes is identified as being of primary importance in determining the accuracy of the 3-atom model for this system. Substantial coupling in abstraction, but not exchange, causes the model to fail for abstraction but succeed for exchange.

  5. An assessment of surface wave and normal mode spheroidal Q models by forward modeling of Rayleigh waves

    NASA Astrophysics Data System (ADS)

    Rhie, J.; Lekic, V.; Romanowicz, B.

    2006-12-01

    Some large uncertainties still exist in global average attenuation measurements at long periods (150-300 s), limiting their usefulness for constraining the depth dependence of Q in the mantle. A 15-20 % discrepancy between measurements of Rayleigh wave attenuation using traveling and standing waves has been confirmed by many different studies. There is still a debate on which technique is more accurate. Roult and Clevede [2000] argued that surface wave Q measurements involving minor arc arrival of Rayleigh waves (R1) can be biased due to contamination from not fully attenuated high frequency wave fields and difficulties in determining optimal windows. Therefore, using only later arriving surface wavetrains, which are more averaged and highly attenuated at high frequencies, can improve the surface wave measurements and may be able to reconcile the discrepancies. On the other hand, measurements using waves that have propagated longer distances and therefore interacted more with 3D elastic structure may be biased by multiple scattering and focusing effects, in addition to background noise such as the "hum". To investigate these various effects, we compute predicted waveforms of fundamental mode R3 and R4 from observed R1 and R2 for large and shallow earthquakes recorded at global stations by correcting for dispersion and attenuation over the great circle path using radial Q models based on surface wave and mode approaches, and compare these synthetic R3 and R4 with corresponding observations. The synthetics computed using 1D elastic models on a limited dataset indicate that the great circle attenuation predicted for R1/R3 and R2/R4 can be quite different which points to an effect due to scattering. To investigate these effects further, we plan to expand the dataset and compute synthetics using the Coupled Spectral Element Method, a realistic 3D crust and mantle structure. We have confirmed that the earth's background "hum", although persistent, cannot explain the

  6. Global normal mode planetary wave activity: a study using TIMED/SABER observations from the stratosphere to the mesosphere-lower thermosphere

    NASA Astrophysics Data System (ADS)

    John, Sherine Rachel; Kumar, Karanam Kishore

    2016-02-01

    A comprehensive study of three normal mode travelling planetary waves, namely the quasi-16, -10 and -5 day waves, is carried out globally using 5 years (2003-2007) of TIMED/SABER temperature measurements from the stratosphere to the mesosphere-lower thermosphere (MLT) by employing the two dimensional Fourier decomposition technique. From preliminary analysis, it is found that significant amplitudes of normal modes are confined to wave numbers-2 (westward propagating modes) to 2 (eastward propagating modes). The westward propagating quasi 16-day waves with zonal wave number 1 (W1; W1 refers to westward propagating wave with zonal wave number 1) peaks over winter-hemispheric high latitudes with northern hemisphere (NH) having higher amplitudes as compared to their southern hemispheric (SH) counterpart. The W1 quasi 16-day waves exhibit a double peak structure in altitude over winter hemispheric high latitudes. The eastward propagating quasi 16-day waves with wave number 1 (E1; E1 refers to eastward propagating wave with zonal wave number 1) exhibits similar features as that of W1 waves in the NH. In contrast, the E1 quasi 16-day waves in the SH show larger amplitudes as compared to the W1 waves and they do not exhibit double peak structure in altitude. Similar to the quasi 16-day waves, the quasi 10- and 5-day wave amplitudes with respect to their wavenumbers are delineated. Unlike quasi-16 and -10 day waves, quasi-5 day waves peak during vernal equinox both in the SH and NH. The peak activity of the W1 quasi-5 day wave is centered around 40°N and 40°S exhibiting symmetry with respect to the equator. A detailed discussion on the height-latitude structure, interannual variability and inter-hemispheric propagation of quasi 16-, 10- and 5-day waves are discussed. The significance of the present study lies in establishing the 5-year climatology of normal mode planetary waves from the stratosphere to the MLT region including their spatial-temporal evolution, which are

  7. Normal mode analysis of a rotating group of lashed turbine blades by substructures. [calculations for blades at rest and at operating speed

    NASA Technical Reports Server (NTRS)

    Filstrup, A. W.

    1973-01-01

    A group of 5 lashed identical stream turbine blades is studied through the use of single level substructuring using NASTRAN level 15.1. An altered version, similar to DMAP Program Number 3 of the NASTRAN Newsletter, of Rigid Format 13.0 was used. Steady-state displacements and stresses due to centrifugal loads are obtained both without and with consideration of differential stiffness. The normal mode calculations were performed for blades at rest and at operating speed. Substructuring lowered the computation costs of the analysis by a factor of four.

  8. Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.

    PubMed

    Genheden, Samuel; Cabedo Martinez, Ana I; Criddle, Michael P; Essex, Jonathan W

    2014-03-01

    We present our predictions for the SAMPL4 hydration free energy challenge. Extensive all-atom Monte Carlo simulations were employed to sample the compounds in explicit solvent. While the focus of our study was to demonstrate well-converged and reproducible free energies, we attempted to address the deficiencies in the general Amber force field force field with a simple QM/MM correction. We show that by using multiple independent simulations, including different starting configurations, and enhanced sampling with parallel tempering, we can obtain well converged hydration free energies. Additional analysis using dihedral angle distributions, torsion-root mean square deviation plots and thermodynamic cycles support this assertion. We obtain a mean absolute deviation of 1.7 kcal mol(-1) and a Kendall's τ of 0.65 compared with experiment. PMID:24488307

  9. Enhanced Power Within the Default Mode Network in Normal Subjects with Elevated Scores on an Egocentric Scale

    PubMed Central

    Collins, Mark W.G; Persinger, Michael A

    2014-01-01

    Integrated global power from the primary structures that composed the Default Mode Network (DMN) and from a random collection of other structures were measured by sLORETA (standardized low-resolution electromagnetic tomography) for young university volunteers who had completed an inventory that contained a subscale by which egocentricity has been inferred. Subjects who exhibited higher scores for egocentricity displayed significantly more power within the DMN structures relative to comparison areas. This was not observed for individuals whose egocentricity scores were lowest where the power differences between the DMN and comparison structures were not significant statistically. DMN power was greater in the right hemisphere than the left for men but greater in the left hemisphere than the right for women. The results are consistent with our operating metaphor that elevation of power or activity within the DMN is associated with greater affiliation with the self and its cognitive contents. PMID:25419254

  10. Analysis of Ligand-Receptor Association and Intermediate Transfer Rates in Multienzyme Nanostructures with All-Atom Brownian Dynamics Simulations.

    PubMed

    Roberts, Christopher C; Chang, Chia-En A

    2016-08-25

    We present the second-generation GeomBD Brownian dynamics software for determining interenzyme intermediate transfer rates and substrate association rates in biomolecular complexes. Substrate and intermediate association rates for a series of enzymes or biomolecules can be compared between the freely diffusing disorganized configuration and various colocalized or complexed arrangements for kinetic investigation of enhanced intermediate transfer. In addition, enzyme engineering techniques, such as synthetic protein conjugation, can be computationally modeled and analyzed to better understand changes in substrate association relative to native enzymes. Tools are provided to determine nonspecific ligand-receptor association residence times, and to visualize common sites of nonspecific association of substrates on receptor surfaces. To demonstrate features of the software, interenzyme intermediate substrate transfer rate constants are calculated and compared for all-atom models of DNA origami scaffold-bound bienzyme systems of glucose oxidase and horseradish peroxidase. Also, a DNA conjugated horseradish peroxidase enzyme was analyzed for its propensity to increase substrate association rates and substrate local residence times relative to the unmodified enzyme. We also demonstrate the rapid determination and visualization of common sites of nonspecific ligand-receptor association by using HIV-1 protease and an inhibitor, XK263. GeomBD2 accelerates simulations by precomputing van der Waals potential energy grids and electrostatic potential grid maps, and has a flexible and extensible support for all-atom and coarse-grained force fields. Simulation software is written in C++ and utilizes modern parallelization techniques for potential grid preparation and Brownian dynamics simulation processes. Analysis scripts, written in the Python scripting language, are provided for quantitative simulation analysis. GeomBD2 is applicable to the fields of biophysics, bioengineering

  11. All-Atom Structural Models of the Transmembrane Domains of Insulin and Type 1 Insulin-Like Growth Factor Receptors

    PubMed Central

    Mohammadiarani, Hossein; Vashisth, Harish

    2016-01-01

    The receptor tyrosine kinase superfamily comprises many cell-surface receptors including the insulin receptor (IR) and type 1 insulin-like growth factor receptor (IGF1R) that are constitutively homodimeric transmembrane glycoproteins. Therefore, these receptors require ligand-triggered domain rearrangements rather than receptor dimerization for activation. Specifically, binding of peptide ligands to receptor ectodomains transduces signals across the transmembrane domains for trans-autophosphorylation in cytoplasmic kinase domains. The molecular details of these processes are poorly understood in part due to the absence of structures of full-length receptors. Using MD simulations and enhanced conformational sampling algorithms, we present all-atom structural models of peptides containing 51 residues from the transmembrane and juxtamembrane regions of IR and IGF1R. In our models, the transmembrane regions of both receptors adopt helical conformations with kinks at Pro961 (IR) and Pro941 (IGF1R), but the C-terminal residues corresponding to the juxtamembrane region of each receptor adopt unfolded and flexible conformations in IR as opposed to a helix in IGF1R. We also observe that the N-terminal residues in IR form a kinked-helix sitting at the membrane–solvent interface, while homologous residues in IGF1R are unfolded and flexible. These conformational differences result in a larger tilt-angle of the membrane-embedded helix in IGF1R in comparison to IR to compensate for interactions with water molecules at the membrane–solvent interfaces. Our metastable/stable states for the transmembrane domain of IR, observed in a lipid bilayer, are consistent with a known NMR structure of this domain determined in detergent micelles, and similar states in IGF1R are consistent with a previously reported model of the dimerized transmembrane domains of IGF1R. Our all-atom structural models suggest potentially unique structural organization of kinase domains in each receptor. PMID

  12. Simple all-PM-fiber laser system seeded by an all-normal-dispersion oscillator mode-locked with a nonlinear optical loop mirror

    NASA Astrophysics Data System (ADS)

    Szczepanek, Jan; Kardaś, Tomasz; Nejbauer, Michał; Radzewicz, Czesław; Stepanenko, Yuriy

    2016-03-01

    In this paper we report an all-PM-fiber laser amplifier system seeded by an all-normal-dispersion oscillator mode-locked with a Nonlinear Optical Loop Mirror (NOLM). The presented all-normal-dispersion cavity works in a dissipative soliton regime and delivers highly-chirped, high energy pulses above 2.5 nJ with full width at half maximum below 200 fs. The ultrafast oscillator followed by the all-PM-fiber amplifying stage delivered pulses with the energy of 42.5 nJ and time duration below 190 fs. The electrical field of optical pulses from the system was reconstructed using the SPIDER technique. The influence of nonlinear processes on the pulse temporal envelope was investigated.

  13. Quasi normal modes and P-V criticallity for scalar perturbations in a class of dRGT massive gravity around black holes

    NASA Astrophysics Data System (ADS)

    Prasia, P.; Kuriakose, V. C.

    2016-07-01

    We investigate black holes in a class of dRGT massive gravity for their quasi normal modes (QNMs) for neutral and charged ones using Improved Asymptotic Iteration Method and their thermodynamic behavior. The QNMs are studied for different values of the massive parameter m_g for both neutral and charged dRGT black holes under a massless scalar perturbation. As m_g increases, the magnitude of the quasi normal frequencies are found to be increasing. The results are also compared with the Schwarzchild de Sitter case. P-V criticallity of the aforesaid black hoels under massles scalar perturbation in the de Sitter space are also studied in this paper. It is found that the thermodynamic behavior of a neutral black hole shows no physically feasible phase transition while a charged black hole shows a definite phase transition.

  14. Numerical and experimental investigation of dissipative solitons in passively mode-locked fiber lasers with large net-normal-dispersion and high nonlinearity.

    PubMed

    Liu, Xueming

    2009-12-01

    Dissipative soliton evolution in passively mode-locked fiber lasers with large net-normal-dispersion and high nonlinearity is investigated numerically and confirmed experimentally. I have proposed a theoretical model including the nonlinear polarization evolution and spectral filtering effect. This model successfully predicts the pulse behaviors of the proposed laser, such as the multi-soliton evolution, quasi-rectangle-spectrum profile, trapezoid-spectrum profile, and unstable state. Numerical results show that, in contrast to the typical net- or all-normal-dispersion fiber lasers with the slight variation of the pulse breathing, the breathing ratios of the pulse duration and spectral width of our laser are more than three and two during the intra-cavity propagation, respectively. The nonlinear polarization rotation mechanism together with spectral filtering effect plays the key roles on the pulse evolution. The experimental observations confirm the theoretical predictions.

  15. All-normal dispersion Yb-doped fiber laser mode-locked by Sb2Te3 topological insulator

    NASA Astrophysics Data System (ADS)

    Kowalczyk, Maciej; Boguslawski, Jakub; Stachowiak, Dorota; Tarka, Jan; Zybala, Rafal; Mars, Krzysztof; Mikula, Andrzej; Sobon, Grzegorz J.; Sotor, Jaroslaw Z.; Abramski, Krzysztof M.

    2016-04-01

    In this paper we demonstrate a preliminary work done on employing antimony telluride (Sb2Te3) topological insulator as a saturable absorber for Yb-doped fiber lasers. The material was deposited onto a side-polished fiber by means of a pulsed magnetron sputtering technique. Fabricated absorber was implemented in an all-normal dispersion cavity and allowed for self-starting dissipative soliton generation. The laser emitted stable pulse train at a repetition rate of 17.07 MHz with 4.25 nm broad output spectrum centered around 1039.4 nm. Average output power amounted to 0.54 mW with 32 pJ pulse energy.

  16. Normal mode analysis of the spectral density of the Fenna-Matthews-Olson light-harvesting protein: how the protein dissipates the excess energy of excitons.

    PubMed

    Renger, Thomas; Klinger, Alexander; Steinecker, Florian; Schmidt am Busch, Marcel; Numata, Jorge; Müh, Frank

    2012-12-20

    We report a method for the structure-based calculation of the spectral density of the pigment-protein coupling in light-harvesting complexes that combines normal-mode analysis with the charge density coupling (CDC) and transition charge from electrostatic potential (TrEsp) methods for the computation of site energies and excitonic couplings, respectively. The method is applied to the Fenna-Matthews-Olson (FMO) protein in order to investigate the influence of the different parts of the spectral density as well as correlations among these contributions on the energy transfer dynamics and on the temperature-dependent decay of coherences. The fluctuations and correlations in excitonic couplings as well as the correlations between coupling and site energy fluctuations are found to be 1 order of magnitude smaller in amplitude than the site energy fluctuations. Despite considerable amplitudes of that part of the spectral density which contains correlations in site energy fluctuations, the effect of these correlations on the exciton population dynamics and dephasing of coherences is negligible. The inhomogeneous charge distribution of the protein, which causes variations in local pigment-protein coupling constants of the normal modes, is responsible for this effect. It is seen thereby that the same building principle that is used by nature to create an excitation energy funnel in the FMO protein also allows for efficient dissipation of the excitons' excess energy.

  17. WS(2)/fluorine mica (FM) saturable absorbers for all-normal-dispersion mode-locked fiber laser.

    PubMed

    Li, Lu; Jiang, Shouzhen; Wang, Yonggang; Wang, Xi; Duan, Lina; Mao, Dong; Li, Zhen; Man, Baoyuan; Si, Jinhai

    2015-11-01

    The report firstly propose a new WS(2) absorber based on fluorine mica (FM) substrate. The WS(2) material was fabricated by thermal decomposition method. The FM was stripped into one single layer as thin as 20 μm and deposited WS(2) on it, which can be attached to the fiber flank without causing the laser deviation. Similar to quartz, the transmission rate of FM is as high as 90% at near infrared wavelength from one to two micrometers. Furthermore, FM is a highly elastic material so that it is not easy to break off even its thickness was only 20 μm. On the contrary, quartz is hard to be processed and easy to break off when its thickness is less than 100 μm. Compared to organic matrix such as polyvinyl alcohol (PVA), FM has higher softening temperature, heat dissipation and laser damage threshold than those of organic composites. In our work, the modulation depth (MD) and non-saturable losses (NLs) of this kind of saturable absorber were measured to be 5.8% and 14.8%, respectively. The WS(2)/FM absorber has a high damage threshold of 406 MW/cm(2), two times higher than that of WS(2)/PVA. By incorporating the saturable absorber into Yb-doped fiber laser cavity, a mode-locked fiber laser was achieved with central wavelength of 1052.45 nm. The repetition rate was 23.26 MHz and the maximum average output power was 30 mW. The long term stability of working was proved to be good too. The results indicate that WS(2)/FM film is a practical nonlinear optical material for photonic applications.

  18. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. I. The normal modes

    SciTech Connect

    Comandi, G.L.; Chiofalo, M.L.; Toncelli, R.; Bramanti, D.; Polacco, E.; Nobili, A.M.

    2006-03-15

    Recent theoretical work suggests that violation of the equivalence principle might be revealed in a measurement of the fractional differential acceleration {eta} between two test bodies-of different compositions, falling in the gravitational field of a source mass--if the measurement is made to the level of {eta}{approx_equal}10{sup -13} or better. This being within the reach of ground based experiments gives them a new impetus. However, while slowly rotating torsion balances in ground laboratories are close to reaching this level, only an experiment performed in a low orbit around the Earth is likely to provide a much better accuracy. We report on the progress made with the 'Galileo Galilei on the ground' (GGG) experiment, which aims to compete with torsion balances using an instrument design also capable of being converted into a much higher sensitivity space test. In the present and following articles (Part I and Part II), we demonstrate that the dynamical response of the GGG differential accelerometer set into supercritical rotation-in particular, its normal modes (Part I) and rejection of common mode effects (Part II)-can be predicted by means of a simple but effective model that embodies all the relevant physics. Analytical solutions are obtained under special limits, which provide the theoretical understanding. A simulation environment is set up, obtaining a quantitative agreement with the available experimental data on the frequencies of the normal modes and on the whirling behavior. This is a needed and reliable tool for controlling and separating perturbative effects from the expected signal, as well as for planning the optimization of the apparatus.

  19. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. I. The normal modes

    NASA Astrophysics Data System (ADS)

    Comandi, G. L.; Chiofalo, M. L.; Toncelli, R.; Bramanti, D.; Polacco, E.; Nobili, A. M.

    2006-03-01

    Recent theoretical work suggests that violation of the equivalence principle might be revealed in a measurement of the fractional differential acceleration η between two test bodies—of different compositions, falling in the gravitational field of a source mass—if the measurement is made to the level of η ≃10-13 or better. This being within the reach of ground based experiments gives them a new impetus. However, while slowly rotating torsion balances in ground laboratories are close to reaching this level, only an experiment performed in a low orbit around the Earth is likely to provide a much better accuracy. We report on the progress made with the "Galileo Galilei on the ground" (GGG) experiment, which aims to compete with torsion balances using an instrument design also capable of being converted into a much higher sensitivity space test. In the present and following articles (Part I and Part II), we demonstrate that the dynamical response of the GGG differential accelerometer set into supercritical rotation—in particular, its normal modes (Part I) and rejection of common mode effects (Part II)—can be predicted by means of a simple but effective model that embodies all the relevant physics. Analytical solutions are obtained under special limits, which provide the theoretical understanding. A simulation environment is set up, obtaining a quantitative agreement with the available experimental data on the frequencies of the normal modes and on the whirling behavior. This is a needed and reliable tool for controlling and separating perturbative effects from the expected signal, as well as for planning the optimization of the apparatus.

  20. Cardiac Time Intervals by Tissue Doppler Imaging M-Mode: Normal Values and Association with Established Echocardiographic and Invasive Measures of Systolic and Diastolic Function

    PubMed Central

    Mogelvang, Rasmus; de Knegt, Martina Chantal; Olsen, Flemming Javier; Galatius, Søren; Jensen, Jan Skov

    2016-01-01

    Purpose To define normal values of the cardiac time intervals obtained by tissue Doppler imaging (TDI) M-mode through the mitral valve (MV). Furthermore, to evaluate the association of the myocardial performance index (MPI) obtained by TDI M-mode (MPITDI) and the conventional method of obtaining MPI (MPIConv), with established echocardiographic and invasive measures of systolic and diastolic function. Methods In a large community based population study (n = 974), where all are free of any cardiovascular disease and cardiovascular risk factors, cardiac time intervals, including isovolumic relaxation time (IVRT), isovolumic contraction time (IVCT), and ejection time (ET) were obtained by TDI M-mode through the MV. IVCT/ET, IVRT/ET and the MPI ((IVRT+IVCT)/ET) were calculated. We also included a validation population (n = 44) of patients who underwent left heart catheterization and had the MPITDI and MPIConv measured. Results IVRT, IVRT/ET and MPI all increased significantly with increasing age in both genders (p<0.001 for all). IVCT, ET, IVRT/ET, and MPI differed significantly between males and females, displaying that women, in general exhibit better cardiac function. MPITDI was significantly associated with invasive (dP/dt max) and echocardiographic measures of systolic (LVEF, global longitudinal strain and global strainrate s) and diastolic function (e’, global strainrate e)(p<0.05 for all), whereas MPIConv was significantly associated with LVEF, e’ and global strainrate e (p<0.05 for all). Conclusion Normal values of cardiac time intervals differed between genders and deteriorated with increasing age. The MPITDI (but not MPIConv) is associated with most invasive and established echocardiographic measures of systolic and diastolic function. PMID:27093636

  1. CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling

    PubMed Central

    Guvench, Olgun; Mallajosyula, Sairam S.; Raman, E. Prabhu; Hatcher, Elizabeth; Vanommeslaeghe, Kenno; Foster, Theresa J.; Jamison, Francis W.; MacKerell, Alexander D.

    2011-01-01

    Monosaccharide derivatives such as xylose, fucose, N-acetylglucosamine (GlcNAc), N-acetylgalactosamine (GlaNAc), glucuronic acid, iduronic acid, and N-acetylneuraminic acid (Neu5Ac) are important components of eukaryotic glycans. The present work details development of force-field parameters for these monosaccharides and their covalent connections to proteins via O-linkages to serine or threonine sidechains and via N-linkages to asparagine sidechains. The force field development protocol was designed to explicitly yield parameters that are compatible with the existing CHARMM additive force field for proteins, nucleic acids, lipids, carbohydrates, and small molecules. Therefore, when combined with previously developed parameters for pyranose and furanose monosaccharides, for glycosidic linkages between monosaccharides, and for proteins, the present set of parameters enables the molecular simulation of a wide variety of biologically-important molecules such as complex carbohydrates and glycoproteins. Parametrization included fitting to quantum mechanical (QM) geometries and conformational energies of model compounds, as well as to QM pair interaction energies and distances of model compounds with water. Parameters were validated in the context of crystals of relevant monosaccharides, as well NMR and/or x-ray crystallographic data on larger systems including oligomeric hyaluronan, sialyl Lewis X, O- and N-linked glycopeptides, and a lectin:sucrose complex. As the validated parameters are an extension of the CHARMM all-atom additive biomolecular force field, they further broaden the types of heterogeneous systems accessible with a consistently-developed force-field model. PMID:22125473

  2. Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations.

    PubMed

    Christofferson, Andrew J; Yiapanis, George; Leung, Andy H M; Prime, Emma L; Tran, Diana N H; Qiao, Greg G; Solomon, David H; Yarovsky, Irene

    2014-09-18

    The novel duolayer system, comprising a monolayer of ethylene glycol monooctadecyl ether (C18E1) and the water-soluble polymer poly(vinylpyrrolidone) (PVP), has been shown to resist forces such as wind stress to a greater degree than the C18E1 monolayer alone. This paper reports all-atom molecular dynamics simulations comparing the monolayer (C18E1 alone) and duolayer systems under an applied force parallel to the air/water interface. The simulations show that, due to the presence of PVP at the interface, the duolayer film exhibits an increase in chain tilt, ordering, and density, as well as a lower lateral velocity compared to the monolayer. These results provide a molecular rationale for the improved performance of the duolayer system under wind conditions, as well as an atomic-level explanation for the observed efficacy of the duolayer system as an evaporation suppressant, which may serve as a useful guide for future development for thin films where resistance to external perturbation is desirable.

  3. Structure and function of photosystem I–[FeFe] hydrogenase protein fusions: An all-atom molecular dynamics study

    SciTech Connect

    Harris, Bradley J.; Cheng, Xiaolin; Frymier, Paul

    2015-12-15

    All-atom molecular dynamics (MD) simulation was used to study the solution dynamics and protein protein interactions of protein fusions of photosystem I (PSI) from Thermosynechococcus elongatus and an [FeFe]-hydrogenase (FeFe H2ase) from Clostridium pasteurianum, a unique complex capable of photocatalytic hydrogen production. This study involved fusions of these two proteins via dithiol linkers of different length including decanedithiol, octanedithiol, and hexanedithiol, for which experimental data had previously been obtained. Evaluation of root-mean-squared deviations (RMSDs) relative to the respective crystal structures of PSI and the FeFe H2ase shows that these fusion complexes approach stable equilibrium conformations during the MD simulations. Investigating protein mobility via root-mean-squared fluctuations (RMSFs) reveals that tethering via the shortest hexanedithiol linker results in increased atomic fluctuations of both PSI and the hydrogenase in these fusion complexes. Furthermore, evaluation of the inter- and intraprotein electron transfer distances in these fusion complexes indicates that the structural changes in the FeFe H2ase arising from ligation to PSI via the shortest hexanedithiol linker may hinder electron transport in the hydrogenase, thus providing a molecular level explanation for the observation that the medium-length octanedithiol linker gives the highest hydrogen production rate.

  4. Insights into the Tunnel Mechanism of Cholesteryl Ester Transfer Protein through All-atom Molecular Dynamics Simulations.

    PubMed

    Lei, Dongsheng; Rames, Matthew; Zhang, Xing; Zhang, Lei; Zhang, Shengli; Ren, Gang

    2016-07-01

    Cholesteryl ester transfer protein (CETP) mediates cholesteryl ester (CE) transfer from the atheroprotective high density lipoprotein (HDL) cholesterol to the atherogenic low density lipoprotein cholesterol. In the past decade, this property has driven the development of CETP inhibitors, which have been evaluated in large scale clinical trials for treating cardiovascular diseases. Despite the pharmacological interest, little is known about the fundamental mechanism of CETP in CE transfer. Recent electron microscopy (EM) experiments have suggested a tunnel mechanism, and molecular dynamics simulations have shown that the flexible N-terminal distal end of CETP penetrates into the HDL surface and takes up a CE molecule through an open pore. However, it is not known whether a CE molecule can completely transfer through an entire CETP molecule. Here, we used all-atom molecular dynamics simulations to evaluate this possibility. The results showed that a hydrophobic tunnel inside CETP is sufficient to allow a CE molecule to completely transfer through the entire CETP within a predicted transfer time and at a rate comparable with those obtained through physiological measurements. Analyses of the detailed interactions revealed several residues that might be critical for CETP function, which may provide important clues for the effective development of CETP inhibitors and treatment of cardiovascular diseases. PMID:27143480

  5. Structure and function of photosystem I–[FeFe] hydrogenase protein fusions: An all-atom molecular dynamics study

    DOE PAGES

    Harris, Bradley J.; Cheng, Xiaolin; Frymier, Paul

    2015-12-15

    All-atom molecular dynamics (MD) simulation was used to study the solution dynamics and protein protein interactions of protein fusions of photosystem I (PSI) from Thermosynechococcus elongatus and an [FeFe]-hydrogenase (FeFe H2ase) from Clostridium pasteurianum, a unique complex capable of photocatalytic hydrogen production. This study involved fusions of these two proteins via dithiol linkers of different length including decanedithiol, octanedithiol, and hexanedithiol, for which experimental data had previously been obtained. Evaluation of root-mean-squared deviations (RMSDs) relative to the respective crystal structures of PSI and the FeFe H2ase shows that these fusion complexes approach stable equilibrium conformations during the MD simulations. Investigatingmore » protein mobility via root-mean-squared fluctuations (RMSFs) reveals that tethering via the shortest hexanedithiol linker results in increased atomic fluctuations of both PSI and the hydrogenase in these fusion complexes. Furthermore, evaluation of the inter- and intraprotein electron transfer distances in these fusion complexes indicates that the structural changes in the FeFe H2ase arising from ligation to PSI via the shortest hexanedithiol linker may hinder electron transport in the hydrogenase, thus providing a molecular level explanation for the observation that the medium-length octanedithiol linker gives the highest hydrogen production rate.« less

  6. Reproducible In-Silico Folding of a Four Helix 60 Amino Acid Protein in a Transferable All-Atom Forcefield

    NASA Astrophysics Data System (ADS)

    Schug, Alexander

    2005-03-01

    For predicting the protein tertiary structure one approach describes the native state of a protein as the global minimum of an appropiate free-energy forcefield. We have recently developed such a all-atom protein forcefield (PFF01). As major challenge remains the search for the global minimum for which we developed efficient methods. Using these we were able to predict the structure of helical proteins from different families ranging in size from 20 to 60 amino acids starting with random configurations. For the four helix 60 amino acid protein Bacterial Ribosomal Protein L20 (pdb code: 1GYZ) we used a simple client-master model for distributed computing. Starting from a set of random structures three phases of different folding simulations refined this set to a final one with 50 configurations. During this process the amount of native-like structures increased strongly. Six out of the ten structures best in energy approached the native structure within 5 åbackbone rmsd. The conformation with the lowest energy had a backbone rmsd value of 4.6 åtherefore correctly predicting the tertiary structure of 1GYZ.ReferencesA. Schug et al, Phys. Rev. Letters, 91:158102, 2003A. Schug et al, J. Am. Chem. Soc. (in press), 2004

  7. Insights into the Tunnel Mechanism of Cholesteryl Ester Transfer Protein through All-atom Molecular Dynamics Simulations*

    PubMed Central

    Lei, Dongsheng; Rames, Matthew; Zhang, Xing; Zhang, Lei; Zhang, Shengli; Ren, Gang

    2016-01-01

    Cholesteryl ester transfer protein (CETP) mediates cholesteryl ester (CE) transfer from the atheroprotective high density lipoprotein (HDL) cholesterol to the atherogenic low density lipoprotein cholesterol. In the past decade, this property has driven the development of CETP inhibitors, which have been evaluated in large scale clinical trials for treating cardiovascular diseases. Despite the pharmacological interest, little is known about the fundamental mechanism of CETP in CE transfer. Recent electron microscopy (EM) experiments have suggested a tunnel mechanism, and molecular dynamics simulations have shown that the flexible N-terminal distal end of CETP penetrates into the HDL surface and takes up a CE molecule through an open pore. However, it is not known whether a CE molecule can completely transfer through an entire CETP molecule. Here, we used all-atom molecular dynamics simulations to evaluate this possibility. The results showed that a hydrophobic tunnel inside CETP is sufficient to allow a CE molecule to completely transfer through the entire CETP within a predicted transfer time and at a rate comparable with those obtained through physiological measurements. Analyses of the detailed interactions revealed several residues that might be critical for CETP function, which may provide important clues for the effective development of CETP inhibitors and treatment of cardiovascular diseases. PMID:27143480

  8. All-atom molecular dynamics analysis of multi-peptide systems reproduces peptide solubility in line with experimental observations

    PubMed Central

    Kuroda, Yutaka; Suenaga, Atsushi; Sato, Yuji; Kosuda, Satoshi; Taiji, Makoto

    2016-01-01

    In order to investigate the contribution of individual amino acids to protein and peptide solubility, we carried out 100 ns molecular dynamics (MD) simulations of 106 Å3 cubic boxes containing ~3 × 104 water molecules and 27 tetra-peptides regularly positioned at 23 Å from each other and composed of a single amino acid type for all natural amino acids but cysteine and glycine. The calculations were performed using Amber with a standard force field on a special purpose MDGRAPE-3 computer, without introducing any “artificial” hydrophobic interactions. Tetra-peptides composed of I, V, L, M, N, Q, F, W, Y, and H formed large amorphous clusters, and those containing A, P, S, and T formed smaller ones. Tetra-peptides made of D, E, K, and R did not cluster at all. These observations correlated well with experimental solubility tendencies as well as hydrophobicity scales with correlation coefficients of 0.5 to > 0.9. Repulsive Coulomb interactions were dominant in ensuring high solubility, whereas both Coulomb and van der Waals (vdW) energies contributed to the aggregations of low solubility amino acids. Overall, this very first all-atom molecular dynamics simulation of a multi-peptide system appears to reproduce the basic properties of peptide solubility, essentially in line with experimental observations. PMID:26817663

  9. What is Local Mode (LM)? Global Mode (GM)? Calibration Mode?

    Atmospheric Science Data Center

    2014-12-08

    ... measurement in Global Mode (GM), Local Mode (LM), and Calibration. Global Mode is the normal acquisition with pole to pole coverage ... targets approximately 300 km in length Calibration Implemented bi-monthly Spectralon solar ...

  10. Evaluation of coupling terms between intra- and intermolecular vibrations in coarse-grained normal-mode analysis: does a stronger acid make a stiffer hydrogen bond?

    PubMed

    Houjou, Hirohiko

    2011-10-21

    Using theory of harmonic normal-mode vibration analysis, we developed a procedure for evaluating the anisotropic stiffness of intermolecular forces. Our scheme for coarse-graining of molecular motions is modified so as to account for intramolecular vibrations in addition to relative translational/rotational displacement. We applied this new analytical scheme to four carboxylic acid dimers, for which coupling between intra- and intermolecular vibrations is crucial for determining the apparent stiffness of the intermolecular double hydrogen bond. The apparent stiffness constant was analyzed on the basis of a conjunct spring model, which defines contributions from true intermolecular stiffness and molecular internal stiffness. Consequently, the true intermolecular stiffness was in the range of 43-48 N m(-1) for all carboxylic acids studied, regardless of the molecules' acidity. We concluded that the difference in the apparent stiffness can be attributed to differences in the internal stiffness of the respective molecules.

  11. Experimental Investigation of Wavelength-Tunable All-Normal-Dispersion Yb-Doped Mode-Locked Fiber Lasers: Compression and Amplification

    NASA Astrophysics Data System (ADS)

    Xiao, Xiao-Sheng; Hua, Yi

    2015-02-01

    Wavelength-tunable ultrashort pulse source with high energy is highly desired for a lot of applications. The wavelength-tunable all-normal-dispersion (ANDi) mode-locked fiber laser, which can be compressed easily and amplified by an all-fiber structure, is a promising seed of such a source with compact structures. The pulse compression and amplification at different center wavelengths (from 1026 to 1058 nm) of the tunable ANDi Ybdoped mode-locked fiber lasers that we previously proposed are experimentally investigated in this work. It is found that, for different wavelengths, the duration and chirp of the direct output pulse from the oscillator vary considerably, however, the duration of compressed pulse fluctuates less. For the amplification process, due to the unflat gain spectrum of Yb-doped fiber, the gain at a short wavelength is larger than that at a long wavelength. Consequently, the trends of spectrum distortions induced by the amplification process are different for different wavelengths. These results and analyses will be helpful for the design of a high-energy and wavelength-tunable ultrashort pulse source based on an ANDi seed.

  12. Supercontinuum generation based on all-normal-dispersion Yb-doped fiber laser mode-locked by nonlinear polarization rotation: Influence of seed's output port

    NASA Astrophysics Data System (ADS)

    Xiao, Xiaosheng; Hua, Yi

    2016-10-01

    All-normal-dispersion (ANDi) mode-locked Yb-doped fiber laser is a promising seed source for supercontinuum (SC) generation, due to its compact structure and broadband output. The influences of output ports of the ANDi laser mode-locked by nonlinear polarization rotation (NPR), on the generated SC are investigated. Two output ports of ANDi laser are considered, one of which is the conventional nonlinear polarization rotation (NPR) port and the other is extracted from a coupler after the NPR port. It is found that, the SC originated from the coupler port is much broader than that from the NPR port, which is validated by lots of experiments with different output parameters. Furthermore, the conclusion is verified and generalized to general ANDi lasers by numerical simulations, because the output pulse from coupler port could be cleaner than that from NPR port. Besides, there are no significant differences in the phase coherence and temporal stability between the SCs generated from both ports. Hence for the SC generation based on ANDi laser, it is preferred to use the pulse of coupler port (i.e. pulse after NPR port) serving as the seed source.

  13. Insights into activation and RNA binding of trp RNA-binding attenuation protein (TRAP) through all-atom simulations.

    PubMed

    Murtola, Teemu; Vattulainen, Ilpo; Falck, Emma

    2008-06-01

    Tryptophan biosynthesis in Bacillus stearothermophilus is regulated by a trp RNA binding attenuation protein (TRAP). It is a ring-shaped 11-mer of identical 74 residue subunits. Tryptophan binding pockets are located between adjacent subunits, and tryptophan binding activates TRAP to bind RNA. Here, we report results from all-atom molecular dynamics simulations of the system, complementing existing extensive experimental studies. We focus on two questions. First, we look at the activation mechanism, of which relatively little is known experimentally. We find that the absence of tryptophan allows larger motions close to the tryptophan binding site, and we see indication of a conformational change in the BC loop. However, complete deactivation seems to occur on much longer time scales than the 40 ns studied here. Second, we study the TRAP-RNA interactions. We look at the relative flexibilities of the different bases in the complex and analyze the hydrogen bonds between the protein and RNA. We also study the role of Lys37, Lys56, and Arg58, which have been experimentally identified as essential for RNA binding. Hydrophobic stacking of Lys37 with the nearby RNA base is confirmed, but we do not see direct hydrogen bonding between RNA and the other two residues, in contrast to the crystal structure. Rather, these residues seem to stabilize the RNA-binding surface, and their positive charge may also play a role in RNA binding. Simulations also indicate that TRAP is able to attract RNA nonspecifically, and the interactions are quantified in more detail using binding energy calculations. The formation of the final binding complex is a very slow process: within the simulation time scale of 40 ns, only two guanine bases become bound (and no others), indicating that the binding initiates at these positions. In general, our results are in good agreement with experimental studies, and provide atomic-scale insights into the processes. PMID:18186477

  14. Probing the Huntingtin 1-17 Membrane Anchor on a Phospholipid Bilayer by Using All-Atom Simulations

    PubMed Central

    Côté, Sébastien; Binette, Vincent; Salnikov, Evgeniy S.; Bechinger, Burkhard; Mousseau, Normand

    2015-01-01

    Mislocalization and aggregation of the huntingtin protein are related to Huntington’s disease. Its first exon—more specifically the first 17 amino acids (Htt17)—is crucial for the physiological and pathological functions of huntingtin. It regulates huntingtin’s activity through posttranslational modifications and serves as an anchor to membrane-containing organelles of the cell. Recently, structure and orientation of the Htt17 membrane anchor were determined using a combined solution and solid-state NMR approach. This prompted us to refine this model by investigating the dynamics and thermodynamics of this membrane anchor on a POPC bilayer using all-atom, explicit solvent molecular dynamics and Hamiltonian replica exchange. Our simulations are combined with various experimental measurements to generate a high-resolution atomistic model for the huntingtin Htt17 membrane anchor on a POPC bilayer. More precisely, we observe that the single α-helix structure is more stable in the phospholipid membrane than the NMR model obtained in the presence of dodecylphosphocholine detergent micelles. The resulting Htt17 monomer has its hydrophobic plane oriented parallel to the bilayer surface. Our results further unveil the key residues interacting with the membrane in terms of hydrogen bonds, salt-bridges, and nonpolar contributions. We also observe that Htt17 equilibrates at a well-defined insertion depth and that it perturbs the physical properties—order parameter, thickness, and area per lipid—of the bilayer in a manner that could favor its dimerization. Overall, our observations reinforce and refine the NMR measurements on the Htt17 membrane anchor segment of huntingtin that is of fundamental importance to its biological functions. PMID:25762330

  15. Characterization and analysis of timing jitter in normal-dispersion mode-locked Er-fiber lasers with intra-cavity filtering.

    PubMed

    Shin, Junho; Jung, Kwangyun; Song, Youjian; Kim, Jungwon

    2015-08-24

    We characterize and analyze the timing jitter of normal-dispersion mode-locked Er-fiber lasers with intra-cavity filtering. The timing jitter of Er-fiber lasers with 9-nm bandpass filters operating at + 0.0084 ps(2) is measured to be 3.46 fs (rms) when integrated from 10 kHz to 10 MHz offset frequency, which is similar to the jitter level of typical stretched-pulse or soliton Er-fiber lasers. The numerical simulation based on split-step Fourier transform method shows that the measured high-frequency jitter is quantum noise-limited performance. We also develop an analytical model for filtered normal-dispersion fiber lasers by modifying the well-established noise model of stretched-pulse fiber lasers. The analytical modeling reveals that the jitter performance is improved mostly by reducing the chirp parameter by intra-cavity filtering. Both numerical simulation and analytical model fit fairly well with the measured timing jitter result.

  16. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    SciTech Connect

    Markutsya, Sergiy; Lamm, Monica H

    2014-11-07

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

  17. Modeling G protein-coupled receptors for structure-based drug discovery using low-frequency normal modes for refinement of homology models: application to H3 antagonists.

    PubMed

    Rai, Brajesh K; Tawa, Gregory J; Katz, Alan H; Humblet, Christine

    2010-02-01

    G Protein-Coupled Receptors (GPCRs) are integral membrane proteins that play important role in regulating key physiological functions, and are targets of about 50% of all recently launched drugs. High-resolution experimental structures are available only for very few GPCRs. As a result, structure-based drug design efforts for GPCRs continue to rely on in silico modeling, which is considered to be an extremely difficult task especially for these receptors. Here, we describe Gmodel, a novel approach for building 3D atomic models of GPCRs using a normal mode-based refinement of homology models. Gmodel uses a small set of relevant low-frequency vibrational modes derived from Random Elastic Network model to efficiently sample the large-scale receptor conformation changes and generate an ensemble of alternative models. These are used to assemble receptor-ligand complexes by docking a known active into each of the alternative models. Each of these is next filtered using restraints derived from known mutation and binding affinity data and is refined in the presence of the active ligand. In this study, Gmodel was applied to generate models of the antagonist form of histamine 3 (H3) receptor. The validity of this novel modeling approach is demonstrated by performing virtual screening (using the refined models) that consistently produces highly enriched hit lists. The models are further validated by analyzing the available SAR related to classical H3 antagonists, and are found to be in good agreement with the available experimental data, thus providing novel insights into the receptor-ligand interactions.

  18. Molecular Structures, Vibrational Spectroscopy, and Normal-Mode Analysis of M(2)(C&tbd1;CR)(4)(PMe(3))(4) Dimetallatetraynes. Observation of Strongly Mixed Metal-Metal and Metal-Ligand Vibrational Modes.

    PubMed

    John, Kevin D.; Miskowski, Vincent M.; Vance, Michael A.; Dallinger, Richard F.; Wang, Louis C.; Geib, Steven J.; Hopkins, Michael D.

    1998-12-28

    The nature of the skeletal vibrational modes of complexes of the type M(2)(C&tbd1;CR)(4)(PMe(3))(4) (M = Mo, W; R = H, Me, Bu(t)(), SiMe(3)) has been deduced. Metrical data from X-ray crystallographic studies of Mo(2)(C&tbd1;CR)(4)(PMe(3))(4) (R = Me, Bu(t)(), SiMe(3)) and W(2)(C&tbd1;CMe)(4)(PMe(3))(4) reveal that the core bond distances and angles are within normal ranges and do not differ in a statistically significant way as a function of the alkynyl substituent, indicating that their associated force constants should be similarly invariant among these compounds. The crystal structures of Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) and Mo(2)(C&tbd1;CBu(t)())(4)(PMe(3))(4) are complicated by 3-fold disorder of the Mo(2) unit within apparently ordered ligand arrays. Resonance-Raman spectra ((1)(delta-->delta) excitation, THF solution) of Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) and its isotopomers (PMe(3)-d(9), C&tbd1;CSiMe(3)-d(9), (13)C&tbd1;(13)CSiMe(3)) exhibit resonance-enhanced bands due to a(1)-symmetry fundamentals (nu(a) = 362, nu(b) = 397, nu(c) = 254 cm(-)(1) for the natural-abundance complex) and their overtones and combinations. The frequencies and relative intensities of the fundamentals are highly sensitive to isotopic substitution of the C&tbd1;CSiMe(3) ligands, but are insensitive to deuteration of the PMe(3) ligands. Nonresonance-Raman spectra (FT-Raman, 1064 nm excitation, crystalline samples) for the Mo(2)(C&tbd1;CSiMe(3))(4)(PMe(3))(4) compounds and for Mo(2)(C&tbd1;CR)(4)(PMe(3))(4) (R = H, D, Me, Bu(t)(), SiMe(3)) and W(2)(C&tbd1;CMe)(4)(PMe(3))(4) exhibit nu(a), nu(b), and nu(c) and numerous bands due to alkynyl- and phosphine-localized modes, the latter of which are assigned by comparisons to FT-Raman spectra of Mo(2)X(4)L(4) (X = Cl, Br, I; L = PMe(3), PMe(3)-d(9))(4) and Mo(2)Cl(4)(AsMe(3))(4). Valence force-field normal-coordinate calculations on the model compound Mo(2)(C&tbd1;CH)(4)P(4), using core force constants transferred from a calculation

  19. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

    PubMed

    Shen, Lin; Yang, Weitao

    2016-04-12

    We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

  20. Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

    PubMed

    Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

    2014-10-16

    Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of

  1. Vibrational normal modes calculation in the crystalline state of methylated monosaccharides: Anomers of the methyl-D-glucopyranoside and methyl-D-xylopyranoside molecules

    NASA Astrophysics Data System (ADS)

    Taleb-Mokhtari, Ilham Naoual; Lazreg, Abbassia; Sekkal-Rahal, Majda; Bestaoui, Noreya

    2016-01-01

    A structural investigation of the organic molecules is being carried out using vibrational spectroscopy. In this study, normal co-ordinate calculations of anomers of the methyl-D-glucopyranoside and methyl-β-D-xylopyranoside in the crystalline state have been performed using the modified Urey-Bradley-Shimanouchi force field (mUBSFF) combined with an intermolecular potential energy function. The latter includes Van der Waals interactions, electrostatic terms, and explicit hydrogen bond functions. The vibrational spectra of the compounds recorded in the crystalline state, in the 4000-500 cm- 1 spectral region for the IR spectra, and in the 4000-20 cm- 1 spectral range for the Raman spectra are presented. After their careful examination, several differences in the intensities and frequency shifts have been observed. The theoretical spectra have been obtained after a tedious refinement of the force constants. Thus, on the basis of the obtained potential distribution, each observed band in IR and in Raman has been assigned to a vibrational mode. The obtained results are indeed in agreement with those observed experimentally and thus confirm the previous assignments made for the methyl-α and β-D-glucopyranoside, as well as for the methyl-β-D-xylopyranoside.

  2. Mode-locking pulse generation with MoS2-PVA saturable absorber in both anomalous and ultra-long normal dispersion regimes.

    PubMed

    Ahmed, M H M; Latiff, A A; Arof, H; Harun, S W

    2016-05-20

    We experimentally demonstrate a stable and simple mode locked erbium doped fiber laser (EDFL) utilizing passive few-layer molybdenum disulfide (MoS2) as a saturable absorber. The MoS2 is obtained by liquid phase exfoliation before it is embedded in a polymer composite film and then inserted in the laser cavity. A stable soliton pulse train started at a low threshold pump power of 20 mW in the anomalous dispersion regime after fine-tuning the rotation of the polarization controller. The central wavelength, 3 dB bandwidth, pulse width, and repetition rate of the soliton pulses are 1574.6 nm, 9.5 nm, 790 fs, and 29.5 MHz, respectively. By inserting a 850 m long dispersion shifted fiber (DSF) in the cavity, a dissipative soliton with square pulse train is obtained in the normal dispersion regime where the operating wavelength is centered at 1567.44 nm with a 3 dB bandwidth of 19.68 nm. The dissipative soliton pulse has a pulse width of 90 ns at a low repetition rate of 231.5 kHz due to the long DSF used. These results are a contribution to the pool of knowledge in nonlinear optical properties of two-dimensional nanomaterials especially for ultrafast photonic applications. PMID:27411156

  3. All-normal dispersion passively mode-locked Yb-doped fiber laser using MoS2-PVA saturable absorber

    NASA Astrophysics Data System (ADS)

    Sathiyan, S.; Velmurugan, V.; Senthilnathan, K.; Babu, P. Ramesh; Sivabalan, S.

    2016-05-01

    We demonstrate the generation of a dissipative soliton in an all-normal dispersion ytterbium (Yb)-doped fiber laser using few-layer molybdenum disulfide (MoS2) as a saturable absorber. The saturable absorber is prepared by mixing few-layer MoS2 solution with polyvinyl alcohol (PVA) to form a free-standing composite film. The modulation depth and saturation intensity of the MoS2-PVA film are 11% and 5.86 MW cm-2, respectively. By incorporating the MoS2 saturable absorber in the fiber laser cavity, the mode-locked pulses are generated with a pulse width of 1.55 ns and a 3 dB spectral bandwidth of 0.9 nm centered at 1037.5 nm. The fundamental repetition rate and the average power are measured as 15.43 MHz and 1.5 mW, respectively. These results reveal the feasibility of deploying liquid-phase exfoliated few-layer MoS2 nanosheets for dissipative soliton generation in the near-IR region.

  4. Computational modeling of the Fc αRI receptor binding in the Fc α domain of the human antibody IgA: Normal Modes Analysis (NMA) study

    NASA Astrophysics Data System (ADS)

    Jayasinghe, Manori; Posgai, Monica; Tonddast-Navaei, Sam; Ibrahim, George; Stan, George; Herr, Andrew; George Stan Group Collaboration; Herr's Group Team

    2014-03-01

    Fc αRI receptor binding in the Fc α domain of the antibody IgA triggers immune effector responses such as phagocytosis and antibody-dependent cell-mediated cytotoxicity in eukaryotic cells. Fc α is a dimer of heavy chains of the IgA antibody and each Fc α heavy chain which consisted of two immunoglobulin constant domains, CH2 and CH3, can bind one Fc αRI molecule at the CH2-CH3 interface forming a 2:1 stoichiometry. Experimental evidences confirmed that Fc αRI binding to the Fc α CH2-CH3 junction altered the kinetics of HAA lectin binding at the distant IgA1 hinge. Our focus in this research was to understand the conformational changes and the network of residues which co-ordinate the receptor binding dynamics of the Fc α dimer complex. Structure-based elastic network modeling was used to compute normal modes of distinct Fc α configurations. Asymmetric and un-liganded Fc α configurations were obtained from the high resolution crystal structure of Fc α-Fc αRI 2:1 symmetric complex of PDB ID 1OW0. Our findings confirmed that Fc αRI binding, either in asymmetric or symmetric complex with Fc α, propagated long-range conformational changes across the Fc domains, potentially also impacting the distant IgA1 hinge.

  5. Normal mode analysis based on an elastic network model for biomolecules in the Protein Data Bank, which uses dihedral angles as independent variables.

    PubMed

    Wako, Hiroshi; Endo, Shigeru

    2013-06-01

    We have developed a computer program, named PDBETA, that performs normal mode analysis (NMA) based on an elastic network model that uses dihedral angles as independent variables. Taking advantage of the relatively small number of degrees of freedom required to describe a molecular structure in dihedral angle space and a simple potential-energy function independent of atom types, we aimed to develop a program applicable to a full-atom system of any molecule in the Protein Data Bank (PDB). The algorithm for NMA used in PDBETA is the same as the computer program FEDER/2, developed previously. Therefore, the main challenge in developing PDBETA was to find a method that can automatically convert PDB data into molecular structure information in dihedral angle space. Here, we illustrate the performance of PDBETA with a protein-DNA complex, a protein-tRNA complex, and some non-protein small molecules, and show that the atomic fluctuations calculated by PDBETA reproduce the temperature factor data of these molecules in the PDB. A comparison was also made with elastic-network-model based NMA in a Cartesian-coordinate system.

  6. Teaching normal birth, normally.

    PubMed

    Hotelling, Barbara A

    2009-01-01

    Teaching normal-birth Lamaze classes normally involves considering the qualities that make birth normal and structuring classes to embrace those qualities. In this column, teaching strategies are suggested for classes that unfold naturally, free from unnecessary interventions. PMID:19436595

  7. QuickView video preview software of colon capsule endoscopy: reliability in presenting colorectal polyps as compared to normal mode reading.

    PubMed

    Farnbacher, Michael J; Krause, Horst H; Hagel, Alexander F; Raithel, Martin; Neurath, Markus F; Schneider, Thomas

    2014-03-01

    OBJECTIVE. Colon capsule endoscopy (CCE) proved to be highly sensitive in detection of colorectal polyps (CP). Major limitation is the time-consuming video reading. The aim of this prospective, double-center study was to assess the theoretical time-saving potential and its possible impact on the reliability of "QuickView" (QV), in the presentation of CP as compared to normal mode (NM). METHODS. During NM reading of 65 CCE videos (mean patient´s age 56 years), all frames showing CPs were collected and compared to the number of frames presented by QV at increasing QV settings (10, 20, ... 80%). Reliability of QV in presenting polyps <6 mm and ≥6 mm (significant polyp), and identifying patients for subsequent therapeutic colonoscopy, capsule egestion rate, cleansing level, and estimated time-saving potential were assessed. RESULTS. At a 30% QV setting, the QV video presented 89% of the significant polyps and 86% of any polyps with ≥1 frame (per-polyp analysis) identified in NM before. At a 10% QV setting, 98% of the 52 patients with significant polyps could be identified (per-patient analysis) by QV video analysis. Capsule excretion rate was 74% and colon cleanliness was adequate in 85%. QV´s presentation rate correlates to the QV setting, the polyp size, and the number of frames per finding. CONCLUSIONS. Depending on its setting, the reliability of QV in presenting CP as compared to NM reading is notable. However, if no significant polyp is presented by QV, NM reading must be performed afterwards. The reduction of frames to be analyzed in QV might speed up identification of candidates for therapeutic colonoscopy. PMID:24325660

  8. In Silico Folding of a Three Helix Protein and Characterization of Its Free-Energy Landscape in an All-Atom Force Field

    NASA Astrophysics Data System (ADS)

    Herges, T.; Wenzel, W.

    2005-01-01

    We report the reproducible first-principles folding of the 40 amino-acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy force field. Six of 20 simulations using an adapted basin-hopping method converged to better than 3Å backbone rms deviation to the experimental structure. Using over 60 000 low-energy conformations of this protein, we constructed a decoy tree that completely characterizes its folding funnel.

  9. A hierarchical coarse-grained (all-atom to all residue) approach to peptides (P1, P2) binding with a graphene sheet

    NASA Astrophysics Data System (ADS)

    Pandey, Ras; Kuang, Zhifeng; Farmer, Barry; Kim, Sang; Naik, Rajesh

    2012-02-01

    Recently, Kim et al. [1] have found that peptides P1: HSSYWYAFNNKT and P2: EPLQLKM bind selectively to graphene surfaces and edges respectively which are critical in modulating both the mechanical as well as electronic transport properties of graphene. Such distinctions in binding sites (edge versus surface) observed in electron micrographs were verified by computer simulation by an all-atomic model that captures the pi-pi bonding. We propose a hierarchical approach that involves input from the all-atom Molecular Dynamics (MD) study (with atomistic detail) into a coarse-grained Monte Carlo simulation to extend this study further to a larger scale. The binding energy of a free amino acid with the graphene sheet from all-atom simulation is used in the interaction parameter for the coarse-grained approach. Peptide chain executes its stochastic motion with the Metropolis algorithm. We investigate a number of local and global physical quantities and find that peptide P1 is likely to bind more strongly to graphene sheet than P2 and that it is anchored by three residues ^4Y^5W^6Y. [1] S.N. Kim et al J. Am. Chem. Soc. 133, 14480 (2011).

  10. An FFT-based method for modeling protein folding and binding under crowding: benchmarking on ellipsoidal and all-atom crowders.

    PubMed

    Qin, Sanbo; Zhou, Huan-Xiang

    2013-10-01

    It is now well recognized that macromolecular crowding can exert significant effects on protein folding and binding stability. In order to calculate such effects in direct simulations of proteins mixed with bystander macromolecules, the latter (referred to as crowders) are usually modeled as spheres and the proteins represented at a coarse-grained level. Our recently developed postprocessing approach allows the proteins to be represented at the all-atom level but, for computational efficiency, has only been implemented for spherical crowders. Modeling crowder molecules in cellular environments and in vitro experiments as spheres may distort their effects on protein stability. Here we present a new method that is capable for treating aspherical crowders. The idea, borrowed from protein-protein docking, is to calculate the excess chemical potential of the proteins in crowded solution by fast Fourier transform (FFT). As the first application, we studied the effects of ellipsoidal crowders on the folding and binding free energies of all-atom proteins, and found, in agreement with previous direct simulations with coarse-grained protein models, that the aspherical crowders exert greater stabilization effects than spherical crowders of the same volume. Moreover, as demonstrated here, the FFT-based method has the important property that its computational cost does not increase strongly even when the level of details in representing the crowders is increased all the way to all-atom, thus significantly accelerating realistic modeling of protein folding and binding in cell-like environments. PMID:24187527

  11. Investigating a link between all-atom model simulation and the Ising-based theory on the helix-coil transition. II. Nonstationary properties

    NASA Astrophysics Data System (ADS)

    Takano, Mitsunori; Nakamura, Hironori K.; Nagayama, Kuniaki; Suyama, Akira

    2003-06-01

    The all-atom and the Ising-based models have both played their own roles to help our understanding of helix-coil transition. In this study, we address to what degree these two theoretical models can be consistent with each other in the nonstationary regime, complementing the preceding equilibrium study. We conducted molecular dynamics simulations of an all-atom model polyalanine chain and Monte Carlo simulations of a corresponding kinetic Ising chain. Nonstationary properties of each model were characterized through power spectrum, Allan variance, and autocorrelation analyses regarding the time course of a system order parameter. A clear difference was indicated between the two models: the Ising-based model showed a Lorentzian spectrum in the frequency domain and a single exponential form in the time domain, whereas the all-atom model showed a 1/f spectrum and a stretched exponential form. The observed stretched exponential form is in agreement with a very recent T-jump experiment. The effect of viscous damping on helix-coil dynamics was also studied. A possible source of the observed difference between the two models is discussed by considering the potential energy landscape, and the idea of dynamical disorder was introduced into the original Glauber model in the hope of bridging the gap between the two models. Other possible sources, e.g., the limitations of the Ising framework and the validity of the Markovian dynamics assumption, are also discussed.

  12. Observations of the azimuthal dependence of normal mode coupling below 4 mHz at the South Pole and its nearby stations: Insights into the anisotropy beneath the Transantarctic Mountains

    NASA Astrophysics Data System (ADS)

    Hu, Xiao Gang

    2016-08-01

    Normal mode coupling pair 0S26-0T26 and 0S27-0T27 are significantly present at the South Pole station QSPA after the 2011/03/11 Mw9.1 Tohoku earthquake. In an attempt to determine the mechanisms responsible for the coupling pairs, I first investigate mode observations at 43 stations distributed along the polar great-circle path for the earthquake and observations at 32 Antarctic stations. I rule out the effect of Earth's rotation as well as the effect of global large-scale lateral heterogeneity, but argue instead for the effect of small-scale local azimuthal anisotropy in a depth extent about 300 km. The presence of quasi-Love waveform in 2-5 mHz at QSPA and its nearby stations confirms the predication. Secondly, I analyze normal mode observations at the South Pole location after 28 large earthquakes from 1998 to 2015. The result indicates that the presence of the mode coupling is azimuthal dependent, which is related to event azimuths in -46° to -18°. I also make a comparison between the shear-wave splitting measurements of previous studies and the mode coupling observations of this study, suggesting that their difference can be explained by a case that the anisotropy responsible for the mode coupling is not just below the South Pole location but located below region close to the Transantarctic Mountains (TAM). Furthermore, more signals of local azimuthal anisotropy in normal-mode observations at QSPA and SBA, such as coupling of 0S12-0T11 and vertical polarization anomaly for 0T10, confirms the existence of deep anisotropy close to TAM, which may be caused by asthenospheric mantle flow and edge convection around cratonic keel of TAM.

  13. Spontaneous conformational changes in the E. coli GroEL subunit from all-atom molecular dynamics simulations.

    PubMed

    Sliozberg, Yelena; Abrams, Cameron F

    2007-09-15

    The Escherichia coli chaperonin GroEL is a complex of identical subunit proteins (57 kDa each) arranged in a back-to-back stacking of two heptameric rings. Its hallmarks include nested positive intra-ring and negative inter-ring cooperativity in adenosine trisphosphate (ATP) binding and the ability to mediate the folding of newly transcribed and/or denatured substrate proteins. We performed unbiased molecular dynamics simulations of the GroEL subunit protein in explicit water both with and without the nucleotide KMgATP to understand better the details of the structural transitions that enable these behaviors. Placing KMgATP in the equatorial domain binding pocket of a t state subunit, which corresponds to a low ATP-affinity state, produced a short-lived (6 ns) state that spontaneously transitioned to the high ATP-affinity r state. The important feature of this transition is a large-scale rotation of the intermediate domain's helix M to close the ATP binding pocket. Pivoting of helix M is accompanied by counterclockwise rotation and slight deformation of the apical domain, important for lowering the affinity for substrate protein. Aligning simulation conformations into model heptamer rings demonstrates that the t-->r transition in one subunit is not sterically hindered by t state neighbors, but requires breakage of Arg(197)-Glu(386) intersubunit salt bridges, which are important for inter-ring positive cooperativity. Lowest-frequency quasi-harmonic modes of vibration computed pre- and post-transition clearly show that natural vibrations facilitate the transition. Finally, we propose a novel mechanism for inter-ring cooperativity in ATP binding inspired by the observation of spontaneous insertion of the side chain of Ala(480) into the empty nucleotide pocket. PMID:17513353

  14. Statistics of low-frequency normal-mode amplitudes in an ocean with random sound-speed perturbations: shallow-water environments.

    PubMed

    Colosi, John A; Duda, Timothy F; Morozov, Andrey K

    2012-02-01

    Second- and fourth-moment mode-amplitude statistics for low-frequency ocean sound propagation through random sound-speed perturbations in a shallow-water environment are investigated using Monte Carlo simulations and a transport theory for the cross-mode coherence matrix. The acoustic observables of mean and mean square intensity are presented and the importance of adiabatic effects and cross-mode coherence decay are emphasized. Using frequencies of 200 and 400 Hz, transport theory is compared with Monte Carlo simulations in a canonical shallow-water environment representative of the summer Mid-Atlantic Bight. Except for ranges less than a horizontal coherence length of the sound structure, the intensity moments from the two calculations are in good agreement. Corrections for the short range behavior are presented. For these frequencies the computed mode coupling rates are extremely small, and the propagation is strongly adiabatic with a rapid decay of cross-mode coherence. Coupling effects are predicted to be important at kilohertz frequencies. Decay of cross-mode coherence has important implications for acoustic interactions with nonlinear internal waves: For the case in which the acoustic path is not at glancing incidence with a nonlinear internal-wave front, adiabatic phase randomizing effects lead to a significantly reduced influence of the nonlinear waves on both mean and mean square intensity.

  15. Plasma Modes

    NASA Astrophysics Data System (ADS)

    Dubin, D. H. E.

    This chapter explores several aspects of the linear electrostatic normal modes of oscillation for a single-species non-neutral plasma in a Penning trap. Linearized fluid equations of motion are developed, assuming the plasma is cold but collisionless, which allow derivation of the cold plasma dielectric tensor and the electrostatic wave equation. Upper hybrid and magnetized plasma waves in an infinite uniform plasma are described. The effect of the plasma surface in a bounded plasma system is considered, and the properties of surface plasma waves are characterized. The normal modes of a cylindrical plasma column are discussed, and finally, modes of spheroidal plasmas, and finite temperature effects on the modes, are briefly described.

  16. COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids

    PubMed Central

    2015-01-01

    We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions—which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)—quantitatively reproduced all of the “target” MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic (PLoS Comput. Biol.2014, 5, e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP’s nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically

  17. Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

    NASA Astrophysics Data System (ADS)

    Zheng, Wenjun; Glenn, Paul

    2015-01-01

    The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

  18. The equilibrium properties and folding kinetics of an all-atom Go xAF model of the Trp-cage

    NASA Astrophysics Data System (ADS)

    Linhananta, Apichart; Boer, Jesse; MacKay, Ian

    2005-03-01

    The ultrafast-folding 20-residue Trp-cage protein is quickly becoming a new benchmark for molecular dynamics studies. Already several all-atom simulations have probed its equilibrium and kinetic properties. In this work an all-atom Go ¯ model is used to accurately represent the side-chain packing and native atomic contacts of the Trp-cage. The model reproduces the hallmark thermodynamics cooperativity of small proteins. Folding simulations observe that in the fast-folding dominant pathway, partial α-helical structure forms before hydrophobic core collapse. In the slow-folding secondary pathway, partial core collapse occurs before helical structure. The slow-folding rate of the secondary pathway is attributed to the loss of side-chain rotational freedom, due to the early core collapse, which impedes the helix formation. A major finding is the observation of a low-temperature kinetic intermediate stabilized by a salt bridge between residues Asp-9 and Arg-16. Similar observations [R. Zhou, Proc. Natl. Acad. Sci. U.S.A. 100, 13280 (2003)] were reported in a recent study using an all-atom model of the Trp-cage in explicit water, in which the salt-bridge stabilized intermediate was hypothesized to be the origin of the ultrafast-folding mechanism. A theoretical mutation that eliminates the Asp-9-Arg-16 salt bridge, but leaves the residues intact, is performed. Folding simulations of the mutant Trp-cage observe a two-state free-energy landscape with no kinetic intermediate and a significant decrease in the folding rate, in support of the hypothesis.

  19. Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

    SciTech Connect

    Zheng, Wenjun Glenn, Paul

    2015-01-21

    The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

  20. High-quality lowest-frequency normal mode strain observations at the Black Forest Observatory (SW-Germany) and comparison with horizontal broad-band seismometer data and synthetics

    NASA Astrophysics Data System (ADS)

    Zürn, W.; Ferreira, A. M. G.; Widmer-Schnidrig, R.; Lentas, K.; Rivera, L.; Clévédé, E.

    2015-12-01

    We present spectra concentrating on the lowest-frequency normal modes of the Earth obtained from records of the invar-wire strainmeters and STS-1 broad-band seismometers located in the Black Forest Observatory, Germany after the disastrous earthquakes off the NW coast of Sumatra in 2004 and off the coast near Tohoku, Japan in 2011. We compare the spectra to ones obtained from synthetic seismograms computed using a mode summation technique for an anelastic, elliptical, rotating, spherically symmetric Earth model. The synthetics include strain-strain-coupling effects by using coupling coefficients obtained from comparisons between Earth tide signals recorded by the strainmeters and synthetic tidal records. We show that for the low-frequency toroidal and spheroidal modes up to 1 mHz, the strainmeters produce better signal-to-noise ratios than the broad-band horizontal seismometers. Overall, the comparison with the synthetics is satisfactory but not as good as for vertical accelerations. In particular, we demonstrate the high quality of the strainmeter data by showing the Coriolis splitting of toroidal modes for the first time in individual records, the first clear observation of the singlet _2S_1^0 and the detection of the fundamental radial mode 0S0 with good signal-to-noise ratio and with a strain amplitude of 10-11. We also identify the latter mode in a record of the Isabella strainmeter after the great Chilean quake in 1960, the detection of which was missed by the original studies.

  1. Vibrational normal modes and dynamical stability of DNA triplex poly(dA). 2poly(dT): S-type structure is more stable and in better agreement with observations in solution.

    PubMed Central

    Chen, Y Z; Powell, J W; Prohofsky, E W

    1997-01-01

    A normal-mode and statistical mechanical calculation was carried out to determine the vibrational normal modes, contribution of internal fluctuations to the free energy, and hydrogen bond disruption of DNA triplex poly(dA).2poly(dT). The calculation was performed on both the x-ray fiber diffraction model with a N-type sugar conformation, and a newly proposed model with a S-type sugar conformation. Our calculated normal modes for the S-type structure are in better agreement with observed IR spectra for samples in D2O solution. We also find that the contribution of internal fluctuations to free energy, premelting hydrogen bond disruption probability, and hydrogen bond melting temperatures for the Hoogsteen and Watson-Crick hydrogen bonds all show that the S-type structure is dynamically more stable than the N-type structure in a nominal solution environment. Therefore our calculation supports experimental findings that the triplex d(T)n.d(A)nd(T)n most likely adopts a S-type sugar conformation in solution or at high humidity. Our calculations, however, do not preclude the possibility of an N-type conformation at lower humidities. PMID:9138578

  2. Insight into the Properties of Cardiolipin Containing Bilayers from Molecular Dynamics Simulations, Using a Hybrid All-Atom/United-Atom Force Field.

    PubMed

    Aguayo, Daniel; González-Nilo, Fernando D; Chipot, Christophe

    2012-05-01

    Simulation of three models of cardiolipin (CL) containing membranes using a new set of parameters for tetramyristoyl and tetraoleoyl CLs has been developed in the framework of the united-atom CHARMM27-UA and the all-atom CHARMM36 force fields with the aim of performing molecular dynamics (MD) simulations of cardiolipin-containing mixed-lipid membranes. The new parameters use a hybrid representation of all-atom head groups in conjunction with implicit-hydrogen united-atom (UA) to describe the oleoyl and myristoyl chains of the CLs, in lieu of the fully atomistic description, thereby allowing longer simulations to be undertaken. The physicochemical properties of the bilayers were determined and compared with previously reported data. Furthermore, using tetramyristoyl CL mixed with POPG and POPE lipids, a mitochondrial membrane was simulated. The results presented here show the different behavior of the bilayers as a result of the lipid composition, where the length of the acyl chain and the conformation of the headgroup can be associated with the mitochondrial membrane properties. The new hybrid CL parameters prove to be well suited for the simulation of the molecular structure of CL-containing bilayers and can be extended to other lipid bilayers composed of CLs with different acyl chains or alternate head groups.

  3. Evaluation of protein-protein docking model structures using all-atom molecular dynamics simulations combined with the solution theory in the energy representation

    NASA Astrophysics Data System (ADS)

    Takemura, Kazuhiro; Guo, Hao; Sakuraba, Shun; Matubayasi, Nobuyuki; Kitao, Akio

    2012-12-01

    We propose a method to evaluate binding free energy differences among distinct protein-protein complex model structures through all-atom molecular dynamics simulations in explicit water using the solution theory in the energy representation. Complex model structures are generated from a pair of monomeric structures using the rigid-body docking program ZDOCK. After structure refinement by side chain optimization and all-atom molecular dynamics simulations in explicit water, complex models are evaluated based on the sum of their conformational and solvation free energies, the latter calculated from the energy distribution functions obtained from relatively short molecular dynamics simulations of the complex in water and of pure water based on the solution theory in the energy representation. We examined protein-protein complex model structures of two protein-protein complex systems, bovine trypsin/CMTI-1 squash inhibitor (PDB ID: 1PPE) and RNase SA/barstar (PDB ID: 1AY7), for which both complex and monomer structures were determined experimentally. For each system, we calculated the energies for the crystal complex structure and twelve generated model structures including the model most similar to the crystal structure and very different from it. In both systems, the sum of the conformational and solvation free energies tended to be lower for the structure similar to the crystal. We concluded that our energy calculation method is useful for selecting low energy complex models similar to the crystal structure from among a set of generated models.

  4. Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom models

    NASA Astrophysics Data System (ADS)

    Cui, Qizhi; Smith, Vedene H.

    2001-08-01

    Following our previous paper on methane [Cui and Smith, J. Chem. Phys. 113, 10240 (2000)], we study the solvation structures and thermodynamics of ethane and propane in water at the infinite dilution limit by using the hypernetted chain closure reference interaction site model (HNC-RISM) theory with all-atom representations for solute molecules. At four thermodynamic states: temperature T=283.15, 298.15, 313.15, 328.15 K and the corresponding bulk water density ρ=0.9997, 0.9970, 0.9922, 0.9875 g cm-3, all the atomic solute-solvent radial distribution functions are obtained, and the corresponding running coordination numbers and the hydration free energies, energies, enthalpies, and entropies are calculated with the radial distribution functions as input. The hydration structures of ethane and propane are presented and analyzed at the atomic level in terms of the atomic solute-solvent radial distribution functions. With the optimized nonbonded potential parameters based on the CHARMM96 all-atom model for alkanes [Yin and Mackerell, J. Comput. Chem. 19, 334 (1998)], the ethane and propane hydration thermodynamic properties predicted by the HNC-RISM theory are improved in the specified temperature range (10-55 °C).

  5. Insight into the Properties of Cardiolipin Containing Bilayers from Molecular Dynamics Simulations, Using a Hybrid All-Atom/United-Atom Force Field.

    PubMed

    Aguayo, Daniel; González-Nilo, Fernando D; Chipot, Christophe

    2012-05-01

    Simulation of three models of cardiolipin (CL) containing membranes using a new set of parameters for tetramyristoyl and tetraoleoyl CLs has been developed in the framework of the united-atom CHARMM27-UA and the all-atom CHARMM36 force fields with the aim of performing molecular dynamics (MD) simulations of cardiolipin-containing mixed-lipid membranes. The new parameters use a hybrid representation of all-atom head groups in conjunction with implicit-hydrogen united-atom (UA) to describe the oleoyl and myristoyl chains of the CLs, in lieu of the fully atomistic description, thereby allowing longer simulations to be undertaken. The physicochemical properties of the bilayers were determined and compared with previously reported data. Furthermore, using tetramyristoyl CL mixed with POPG and POPE lipids, a mitochondrial membrane was simulated. The results presented here show the different behavior of the bilayers as a result of the lipid composition, where the length of the acyl chain and the conformation of the headgroup can be associated with the mitochondrial membrane properties. The new hybrid CL parameters prove to be well suited for the simulation of the molecular structure of CL-containing bilayers and can be extended to other lipid bilayers composed of CLs with different acyl chains or alternate head groups. PMID:26593668

  6. Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

    NASA Astrophysics Data System (ADS)

    Wallace, Jason A.; Shen, Jana K.

    2012-11-01

    Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pKa values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

  7. Relationship between population of the fibril-prone conformation in the monomeric state and oligomer formation times of peptides: Insights from all-atom simulations

    NASA Astrophysics Data System (ADS)

    Nam, Hoang Bao; Kouza, Maksim; Zung, Hoang; Li, Mai Suan

    2010-04-01

    Despite much progress in understanding the aggregation process of biomolecules, the factors that govern its rates have not been fully understood. This problem is of particular importance since many conformational diseases such as Alzheimer, Parkinson, and type-II diabetes are associated with the protein oligomerization. Having performed all-atom simulations with explicit water and various force fields for two short peptides KFFE and NNQQ, we show that their oligomer formation times are strongly correlated with the population of the fibril-prone conformation in the monomeric state. The larger the population the faster the aggregation process. Our result not only suggests that this quantity plays a key role in the self-assembly of polypeptide chains but also opens a new way to understand the fibrillogenesis of biomolecules at the monomeric level. The nature of oligomer ordering of NNQQ is studied in detail.

  8. Ionic velocities in an ionic liquid under high electric fields using all-atom and coarse-grained force field molecular dynamics

    NASA Astrophysics Data System (ADS)

    Daily, John W.; Micci, Michael M.

    2009-09-01

    Molecular dynamics has been used to estimate ionic velocities and electrical conductivity in the ionic liquid 1-ethyl-3-methylimidazolium/tetraflouroborate (EMIM-BF4). Both an all-atom and coarse grained force fields were explored. The simulations were carried out at high electric fields where one might expect the Wien effect to become important in conventional electrolytes and that effect is observed. While the original Wilson theory used to explain the Wien effect in conventional electrolytes does not work well for ionic liquids, a minor modification of the theory allowed it to be used to qualitatively describe the data. The two coarse-graining methods were noisier as expected, but result in a significant savings in computational cost.

  9. All-atom molecular dynamics simulations of actin-myosin interactions: a comparative study of cardiac α myosin, β myosin, and fast skeletal muscle myosin.

    PubMed

    Li, Minghui; Zheng, Wenjun

    2013-11-26

    Myosins are a superfamily of actin-binding motor proteins with significant variations in kinetic properties (such as actin binding affinity) between different isoforms. It remains unknown how such kinetic variations arise from the structural and dynamic tuning of the actin-myosin interface at the amino acid residue level. To address this key issue, we have employed molecular modeling and simulations to investigate, with atomistic details, the isoform dependence of actin-myosin interactions in the rigor state. By combining electron microscopy-based docking with homology modeling, we have constructed three all-atom models for human cardiac α and β and rabbit fast skeletal muscle myosin in complex with three actin subunits in the rigor state. Starting from these models, we have performed extensive all-atom molecular dynamics (MD) simulations (total of 100 ns per system) and then used the MD trajectories to calculate actin-myosin binding free energies with contributions from both electrostatic and nonpolar forces. Our binding calculations are in good agreement with the experimental finding of isoform-dependent differences in actin binding affinity between these myosin isoforms. Such differences are traced to changes in actin-myosin electrostatic interactions (i.e., hydrogen bonds and salt bridges) that are highly dynamic and involve several flexible actin-binding loops. By partitioning the actin-myosin binding free energy to individual myosin residues, we have also identified key myosin residues involved in the actin-myosin interactions, some of which were previously validated experimentally or implicated in cardiomyopathy mutations, and the rest make promising targets for future mutational experiments. PMID:24224850

  10. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): time-resolved fluorescence measurements and all-atom molecular dynamics simulations.

    PubMed

    Das, Anuradha; Das, Suman; Biswas, Ranjit

    2015-01-21

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

  11. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Das, Anuradha; Das, Suman; Biswas, Ranjit

    2015-01-01

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ˜120-145 K above the measured glass transition temperatures (˜207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (˜70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

  12. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

    SciTech Connect

    Das, Anuradha; Das, Suman; Biswas, Ranjit

    2015-01-21

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

  13. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): time-resolved fluorescence measurements and all-atom molecular dynamics simulations.

    PubMed

    Das, Anuradha; Das, Suman; Biswas, Ranjit

    2015-01-21

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems. PMID:25612718

  14. FTIR spectra and normal-mode analysis of a tetranuclear Manganese adamantane-like complex in two electrochemically prepared oxidation states: Relevance to the oxygen-evolving complex of Photosystem II

    SciTech Connect

    Visser, Hendrik; Dube, Christopher E.; Armstrong, William H.; Sauer, Kenneth; Yachandra, Vittal K.

    2002-03-19

    The IR spectra and normal-mode analysis of the adamantane-like compound [Mn4O6(bpea)4]n+ in two oxidation states, MnIV4 and MnIIIMnIV3, that are relevant to the oxygen-evolving complex of photosystem II are presented. Mn-O vibrational modes are identified with isotopic exchange, 16O->18O, of the mono-(mu)-oxo bridging atoms in the complex. IR spectra of the MnIIIMnIV3 species are obtained by electrochemical reduction of the MnIV4 species using a spectroelectrochemical cell, based on attenuated total reflection [Visser et al. Anal Chem 2001, 73, 4374-4378]. A novel method of subtraction is used to reduce background contributions from solvent and ligand modes, and the difference and double-difference spectra are used in identifying Mn-O bridging modes that are sensitive to oxidation state change. Two strong IR bands are observed for the MnIV4 species at 745 and 707 cm-1 and a weaker band at 510 cm-1. Upon reduction, the MnIIIMnIV3 species exhibits two strong IR bands at 745 and 680 cm-1, and several weaker bands are observed in the 510 - 425 cm-1 range. A normal mode analysis is performed to assign all the relevant bridging modes in the oxidized MnIV4 and reduced MnIIIMnIV3 species. The calculated force constants for the MnIV4 species are = 3.15 mdynAngstrom, = 0.55 mdyn/Angstrom, and = 0.20 mdyn/Angstrom. The force constants for the MnIIIMnIV3 species are = 3.10 mdyn/Angstrom, = 2.45 mdyn/Angstrom, = 0.40, and = 0.15 mdyn/Angstrom. This study provides insights for the identification of Mn-O modes in the IR spectra of the photosynthetic oxygen-evolving complex during its catalytic cycle.

  15. All-fiber normal-dispersion single-polarization passively mode-locked laser based on a 45°-tilted fiber grating.

    PubMed

    Liu, Xianglian; Wang, Hushan; Yan, Zhijun; Wang, Yishan; Zhao, Wei; Zhang, Wei; Zhang, Lin; Yang, Zhi; Hu, Xiaohong; Li, Xiaohui; Shen, Deyuan; Li, Cheng; Chen, Guangde

    2012-08-13

    An all-fiber normal-dispersion Yb-doped fiber laser with 45°-tilted fiber grating (TFG) is, to the best of our knowledge, experimentally demonstrated for the first time. Stable linearly-chirped pulses with the duration of 4 ps and the bandwidth of 9 nm can be directly generated from the laser cavity. By employing the 45° TFG with the polarization-dependent loss of 33 dB, output pulses with high polarization extinction ratio of 26 dB are implemented in the experiment. Our result shows that the 45° TFG can work effectively as a polarizer, which could be exploited to single-polarization all-fiber lasers.

  16. Dark current studies on a normal-conducting high-brightness very-high-frequency electron gun operating in continuous wave mode

    NASA Astrophysics Data System (ADS)

    Huang, R.; Filippetto, D.; Papadopoulos, C. F.; Qian, H.; Sannibale, F.; Zolotorev, M.

    2015-01-01

    We report on measurements and analysis of a field-emitted electron current in the very-high-frequency (VHF) gun, a room temperature rf gun operating at high field and continuous wave (CW) mode at the Lawrence Berkeley National Laboratory (LBNL). The VHF gun is the core of the Advanced Photo-injector Experiment (APEX) at LBNL, geared toward the development of an injector for driving the next generation of high average power x-ray free electron lasers. High accelerating fields at the cathode are necessary for the high-brightness performance of an electron gun. When coupled with CW operation, such fields can generate a significant amount of field-emitted electrons that can be transported downstream the accelerator forming the so-called "dark current." Elevated levels of a dark current can cause radiation damage, increase the heat load in the downstream cryogenic systems, and ultimately limit the overall performance and reliability of the facility. We performed systematic measurements that allowed us to characterize the field emission from the VHF gun, determine the location of the main emitters, and define an effective strategy to reduce and control the level of dark current at APEX. Furthermore, the energy spectra of isolated sources have been measured. A simple model for energy data analysis was developed that allows one to extract information on the emitter from a single energy distribution measurement.

  17. Micromagnetic simulations of spin-wave normal modes and the spin-transfer-torque driven magnetization dynamics of a ferromagnetic cross

    NASA Astrophysics Data System (ADS)

    Pramanik, Tanmoy; Roy, Urmimala; Tsoi, Maxim; Register, Leonard F.; Banerjee, Sanjay K.

    2014-05-01

    We studied spin-transfer-torque (STT) switching of a cross-shaped magnetic tunnel junction in a recent report [Roy et al., J. Appl. Phys. 113, 223904 (2013)]. In that structure, the free layer is designed to have four stable energy states using the shape anisotropy of a cross. STT switching showed different regions with increasing current density. Here, we employ the micromagnetic spectral mapping technique in an attempt to understand how the asymmetry of cross dimensions and spin polarization direction of the injected current affect the magnetization dynamics. We compute spatially averaged frequency-domain spectrum of the time-domain magnetization dynamics in the presence of the current-induced STT term. At low currents, the asymmetry of polarization direction and that of the arms are observed to cause a splitting of the excited frequency modes. Higher harmonics are also observed, presumably due to spin-wave wells caused by the regions of spatially non-uniform effective magnetic field. The results could be used towards designing a multi-bit-per-cell STT-based random access memory with an improved storage density.

  18. Micromagnetic simulations of spin-wave normal modes and the spin-transfer-torque driven magnetization dynamics of a ferromagnetic cross

    SciTech Connect

    Pramanik, Tanmoy Roy, Urmimala; Register, Leonard F.; Banerjee, Sanjay K.; Tsoi, Maxim

    2014-05-07

    We studied spin-transfer-torque (STT) switching of a cross-shaped magnetic tunnel junction in a recent report [Roy et al., J. Appl. Phys. 113, 223904 (2013)]. In that structure, the free layer is designed to have four stable energy states using the shape anisotropy of a cross. STT switching showed different regions with increasing current density. Here, we employ the micromagnetic spectral mapping technique in an attempt to understand how the asymmetry of cross dimensions and spin polarization direction of the injected current affect the magnetization dynamics. We compute spatially averaged frequency-domain spectrum of the time-domain magnetization dynamics in the presence of the current-induced STT term. At low currents, the asymmetry of polarization direction and that of the arms are observed to cause a splitting of the excited frequency modes. Higher harmonics are also observed, presumably due to spin-wave wells caused by the regions of spatially non-uniform effective magnetic field. The results could be used towards designing a multi-bit-per-cell STT-based random access memory with an improved storage density.

  19. C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table.

    PubMed

    Gould, Tim; Bučko, Tomáš

    2016-08-01

    Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)](0.73), is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (<5% errors) in ∼80% of the cases, but can break down badly (>30% errors) in a small fraction of cases. PMID:27304856

  20. Impact of 2'-hydroxyl sampling on the conformational properties of RNA: update of the CHARMM all-atom additive force field for RNA.

    PubMed

    Denning, Elizabeth J; Priyakumar, U Deva; Nilsson, Lennart; Mackerell, Alexander D

    2011-07-15

    Here, we present an update of the CHARMM27 all-atom additive force field for nucleic acids that improves the treatment of RNA molecules. The original CHARMM27 force field parameters exhibit enhanced Watson-Crick base pair opening which is not consistent with experiment, whereas analysis of molecular dynamics (MD) simulations show the 2'-hydroxyl moiety to almost exclusively sample the O3' orientation. Quantum mechanical (QM) studies of RNA related model compounds indicate the energy minimum associated with the O3' orientation to be too favorable, consistent with the MD results. Optimization of the dihedral parameters dictating the energy of the 2'-hydroxyl proton targeting the QM data yielded several parameter sets, which sample both the base and O3' orientations of the 2'-hydroxyl to varying degrees. Selection of the final dihedral parameters was based on reproduction of hydration behavior as related to a survey of crystallographic data and better agreement with experimental NMR J-coupling values. Application of the model, designated CHARMM36, to a collection of canonical and noncanonical RNA molecules reveals overall improved agreement with a range of experimental observables as compared to CHARMM27. The results also indicate the sensitivity of the conformational heterogeneity of RNA to the orientation of the 2'-hydroxyl moiety and support a model whereby the 2'-hydroxyl can enhance the probability of conformational transitions in RNA.

  1. Large-scale relativistic calculations of ionization energies and total binding energies of all atoms and positive atomic ions with nuclear charge Z = 1-110

    NASA Astrophysics Data System (ADS)

    Kramida, Alexander; Froese Fischer, Charlotte; Reader, Joseph; Indelicato, Paul

    2015-05-01

    The latest versions of advanced multiconfiguration Dirac-Fock atomic codes, MCDFGME and Grasp2K, are used to calculate ionization energies (IE) and total binding energies of all atomic systems. Comparison with experiment and other benchmark data shows an excellent accuracy achieved in these calculations for H-, He-, and Li-like ions. In particular, our results for H-like ions with Z >2, obtained with the MCDFGME code, are the most accurate available today. For multi-electron ions, we combine the accurate single-configuration MCDFGME calculations with the correlation-difference energy (difference between the multiconfiguration and single-configuration total energies) calculated with Grasp2K. This approach results in a dramatically improved agreement of calculated IEs with experiment (less than 0.7 eV on average) for all systems, excluding those involving open f-shells. The most probable ground states are found for most systems, leaving questionable only about 100 out of total 6105 considered systems.

  2. Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation.

    PubMed

    Sharma, Anirban; Ghorai, Pradip Kr

    2016-03-21

    Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.

  3. All-atom simulations and free-energy calculations of coiled-coil peptides with lipid bilayers: binding strength, structural transition, and effect on lipid dynamics

    PubMed Central

    Woo, Sun Young; Lee, Hwankyu

    2016-01-01

    Peptides E and K, which are synthetic coiled-coil peptides for membrane fusion, were simulated with lipid bilayers composed of lipids and cholesterols at different ratios using all-atom models. We first calculated free energies of binding from umbrella sampling simulations, showing that both E and K peptides tend to adsorb onto the bilayer surface, which occurs more strongly in the bilayer composed of smaller lipid headgroups. Then, unrestrained simulations show that K peptides more deeply insert into the bilayer with partially retaining the helical structure, while E peptides less insert and predominantly become random coils, indicating the structural transition from helices to random coils, in quantitative agreement with experiments. This is because K peptides electrostatically interact with lipid phosphates, as well as because hydrocarbons of lysines of K peptide are longer than those of glutamic acids of E peptide and thus form stronger hydrophobic interactions with lipid tails. This deeper insertion of K peptide increases the bilayer dynamics and a vacancy below the peptide, leading to the rearrangement of smaller lipids. These findings help explain the experimentally observed or proposed differences in the insertion depth, binding strength, and structural transition of E and K peptides, and support the snorkeling effect. PMID:26926570

  4. C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table.

    PubMed

    Gould, Tim; Bučko, Tomáš

    2016-08-01

    Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)](0.73), is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (<5% errors) in ∼80% of the cases, but can break down badly (>30% errors) in a small fraction of cases.

  5. Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation

    NASA Astrophysics Data System (ADS)

    Sharma, Anirban; Ghorai, Pradip Kr.

    2016-03-01

    Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.

  6. Energetics of nonpolar and polar compounds in cationic, anionic, and nonionic micelles studied by all-atom molecular dynamics simulation combined with a theory of solutions.

    PubMed

    Date, Atsushi; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2016-05-21

    Energetic analysis was conducted for nonpolar and polar solutes bound in a cationic micelle of dodecyl trimethyl ammonium bromide (DTAB), an anionic micelle of sodium dodecyl sulfate (SDS), and a nonionic micelle of tetraethylene glycol monododecyl ether (Brij30). All-atom molecular dynamics simulation was performed, and the free energies of binding the solutes in the hydrophobic-core and headgroup regions of the micelles were computed using the energy-representation method. It was found in all the micelles examined that aromatic naphthalene is preferably located more outward than aliphatic propane and that the polar solutes are localized at the interface of the hydrophobic and hydrophilic regions. The roles of the surfactant and water were then elucidated by decomposing the free energy into the contributions from the respective species. Water was observed to play a decisive role in determining the binding location of the solute, while the surfactant was found to be more important for the overall stabilization of the solute within the micelle. The effects of attractive and repulsive interactions of the solute with the surfactant and water were further examined, and their competition was analyzed in connection with the preferable location of the solute in the micellar system.

  7. Effects of Water Models on Binding Affinity: Evidence from All-Atom Simulation of Binding of Tamiflu to A/H5N1 Neuraminidase

    PubMed Central

    Nguyen, Trang Truc; Viet, Man Hoang

    2014-01-01

    The influence of water models SPC, SPC/E, TIP3P, and TIP4P on ligand binding affinity is examined by calculating the binding free energy ΔGbind of oseltamivir carboxylate (Tamiflu) to the wild type of glycoprotein neuraminidase from the pandemic A/H5N1 virus. ΔGbind is estimated by the Molecular Mechanic-Poisson Boltzmann Surface Area method and all-atom simulations with different combinations of these aqueous models and four force fields AMBER99SB, CHARMM27, GROMOS96 43a1, and OPLS-AA/L. It is shown that there is no correlation between the binding free energy and the water density in the binding pocket in CHARMM. However, for three remaining force fields ΔGbind decays with increase of water density. SPC/E provides the lowest binding free energy for any force field, while the water effect is the most pronounced in CHARMM. In agreement with the popular GROMACS recommendation, the binding score obtained by combinations of AMBER-TIP3P, OPLS-TIP4P, and GROMOS-SPC is the most relevant to the experiments. For wild-type neuraminidase we have found that SPC is more suitable for CHARMM than TIP3P recommended by GROMACS for studying ligand binding. However, our study for three of its mutants reveals that TIP3P is presumably the best choice for CHARMM. PMID:24672329

  8. CHARMM General Force Field (CGenFF): A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

    PubMed Central

    Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.; Kundu, S.; Zhong, S.; Shim, J.; Darian, E.; Guvench, O.; Lopes, P.; Vorobyov, I.; MacKerell, A. D.

    2010-01-01

    The widely used CHARMM additive all-atom force field includes parameters for proteins, nucleic acids, lipids and carbohydrates. In the present paper an extension of the CHARMM force field to drug-like molecules is presented. The resulting CHARMM General Force Field (CGenFF) covers a wide range of chemical groups present in biomolecules and drug-like molecules, including a large number of heterocyclic scaffolds. The parametrization philosophy behind the force field focuses on quality at the expense of transferability, with the implementation concentrating on an extensible force field. Statistics related to the quality of the parametrization with a focus on experimental validation are presented. Additionally, the parametrization procedure, described fully in the present paper in the context of the model systems, pyrrolidine, and 3-phenoxymethylpyrrolidine will allow users to readily extend the force field to chemical groups that are not explicitly covered in the force field as well as add functional groups to and link together molecules already available in the force field. CGenFF thus makes it possible to perform “all-CHARMM” simulations on drug-target interactions thereby extending the utility of CHARMM force fields to medicinally relevant systems. PMID:19575467

  9. Spectral fitting inversion of low-frequency normal modes with self-coupling and cross-coupling of toroidal and spheroidal multiplets: numerical experiments to estimate the isotropic and anisotropic velocity structures

    NASA Astrophysics Data System (ADS)

    Oda, Hitoshi

    2016-06-01

    The aspherical structure of the Earth is described in terms of lateral heterogeneity and anisotropy of the P- and S-wave velocities, density heterogeneity, ellipticity and rotation of the Earth and undulation of the discontinuity interfaces of the seismic wave velocities. Its structure significantly influences the normal mode spectra of the Earth's free oscillation in the form of cross-coupling between toroidal and spheroidal multiplets and self-coupling between the singlets forming them. Thus, the aspherical structure must be conversely estimated from the free oscillation spectra influenced by the cross-coupling and self-coupling. In the present study, we improve a spectral fitting inversion algorithm which was developed in a previous study to retrieve the global structures of the isotropic and anisotropic velocities of the P and S waves from the free oscillation spectra. The main improvement is that the geographical distribution of the intensity of the S-wave azimuthal anisotropy is represented by a nonlinear combination of structure coefficients for the anisotropic velocity structure, whereas in the previous study it was expanded into a generalized spherical harmonic series. Consequently, the improved inversion algorithm reduces the number of unknown parameters that must be determined compared to the previous inversion algorithm and employs a one-step inversion method by which the structure coefficients for the isotropic and anisotropic velocities are directly estimated from the fee oscillation spectra. The applicability of the improved inversion is examined by several numerical experiments using synthetic spectral data, which are produced by supposing a variety of isotropic and anisotropic velocity structures, earthquake source parameters and station-event pairs. Furthermore, the robustness of the inversion algorithm is investigated with respect to the back-ground noise contaminating the spectral data as well as truncating the series expansions by finite terms

  10. Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

    PubMed

    Ou, Shu-Ching; Cui, Di; Wezowicz, Matthew; Taufer, Michela; Patel, Sandeep

    2015-06-15

    In this study, we examine the temperature dependence of free energetics of nanotube association using graphical processing unit-enabled all-atom molecular dynamics simulations (FEN ZI) with two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution. Results suggest that the free energy, enthalpy and entropy changes for the association process are all reduced at the high temperature, in agreement with previous investigations using other hydrophobes. Via the decomposition of free energy into individual components, we found that solvent contribution (including water, anion, and cation contributions) is correlated with the spatial distribution of the corresponding species and is influenced distinctly by the temperature. We studied the spatial distribution and the structure of the solvent in different regions: intertube, intratube and the bulk solvent. By calculating the fluctuation of coarse-grained tube-solvent surfaces, we found that tube-water interfacial fluctuation exhibits the strongest temperature dependence. By taking ions to be a solvent-like medium in the absence of water, tube-anion interfacial fluctuation shows similar but weaker dependence on temperature, while tube-cation interfacial fluctuation shows no dependence in general. These characteristics are discussed via the malleability of their corresponding solvation shells relative to the nanotube surface. Hydrogen bonding profiles and tetrahedrality of water arrangement are also computed to compare the structure of solvent in the solvent bulk and intertube region. The hydrophobic confinement induces a relatively lower concentration environment in the intertube region, therefore causing different intertube solvent structures which depend on the tube separation. This study is relevant in the continuing discourse on hydrophobic interactions (as they impact generally a broad class of phenomena in biology, biochemistry, and materials science and soft condensed matter research), and

  11. Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

    PubMed

    Ou, Shu-Ching; Cui, Di; Wezowicz, Matthew; Taufer, Michela; Patel, Sandeep

    2015-06-15

    In this study, we examine the temperature dependence of free energetics of nanotube association using graphical processing unit-enabled all-atom molecular dynamics simulations (FEN ZI) with two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution. Results suggest that the free energy, enthalpy and entropy changes for the association process are all reduced at the high temperature, in agreement with previous investigations using other hydrophobes. Via the decomposition of free energy into individual components, we found that solvent contribution (including water, anion, and cation contributions) is correlated with the spatial distribution of the corresponding species and is influenced distinctly by the temperature. We studied the spatial distribution and the structure of the solvent in different regions: intertube, intratube and the bulk solvent. By calculating the fluctuation of coarse-grained tube-solvent surfaces, we found that tube-water interfacial fluctuation exhibits the strongest temperature dependence. By taking ions to be a solvent-like medium in the absence of water, tube-anion interfacial fluctuation shows similar but weaker dependence on temperature, while tube-cation interfacial fluctuation shows no dependence in general. These characteristics are discussed via the malleability of their corresponding solvation shells relative to the nanotube surface. Hydrogen bonding profiles and tetrahedrality of water arrangement are also computed to compare the structure of solvent in the solvent bulk and intertube region. The hydrophobic confinement induces a relatively lower concentration environment in the intertube region, therefore causing different intertube solvent structures which depend on the tube separation. This study is relevant in the continuing discourse on hydrophobic interactions (as they impact generally a broad class of phenomena in biology, biochemistry, and materials science and soft condensed matter research), and

  12. Free Energetics of Carbon Nanotube Association in Aqueous Inorganic NaI Salt Solutions: Temperature Effects using All-Atom Molecular Dynamics Simulations

    PubMed Central

    Ou, Shu-Ching; Cui, Di; Wezowicz, Matthew; Taufer, Michela; Patel, Sandeep

    2015-01-01

    In this study we examine the temperature dependence of free energetics of nanotube association by using GPU-enabled all-atom molecular dynamics simulations (FEN ZI) with two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution. Results suggest that the free energy, enthalpy and entropy changes for the association process are all reduced at the high temperature, in agreement with previous investigations using other hydrophobes. Via the decomposition of free energy into individual components, we found that solvent contribution (including water, anion and cation contributions) is correlated with the spatial distribution of the corresponding species and is influenced distinctly by the temperature. We studied the spatial distribution and the structure of the solvent in different regions: intertube, intra-tube and the bulk solvent. By calculating the fluctuation of coarse-grained tube-solvent surfaces, we found that tube-water interfacial fluctuation exhibits the strongest temperature dependence. By taking ions to be a solvent-like medium in the absence of water, tube-anion interfacial fluctuation also shows similar but weaker dependence on temperature, while tube-cation interfacial fluctuation shows no dependence in general. These characteristics are discussed via the malleability of their corresponding solvation shells relative to the nanotube surface. Hydrogen bonding profiles and tetrahedrality of water arrangement are also computed to compare the structure of solvent in the solvent bulk and intertube region. The hydrophobic confinement induces a relatively lower concentration environment in the intertube region, therefore causing different intertube solvent structures which depend on the tube separation. This study is relevant in the continuing discourse on hydrophobic interactions (as they impact generally a broad class of phenomena in biology, biochemistry, and materials science and soft condensed matter research), and interpretations of

  13. Characteristics of the default mode functional connectivity in normal ageing and Alzheimer's disease using resting state fMRI with a combined approach of entropy-based and graph theoretical measurements.

    PubMed

    Toussaint, Paule-Joanne; Maiz, Sofiane; Coynel, David; Doyon, Julien; Messé, Arnaud; de Souza, Leonardo Cruz; Sarazin, Marie; Perlbarg, Vincent; Habert, Marie-Odile; Benali, Habib

    2014-11-01

    Cognitive decline in normal ageing and Alzheimer's disease (AD) emerges from functional disruption in the coordination of large-scale brain systems sustaining cognition. Integrity of these systems can be examined by correlation methods based on analysis of resting state functional magnetic resonance imaging (fMRI). Here we investigate functional connectivity within the default mode network (DMN) in normal ageing and AD using resting state fMRI. Images from young and elderly controls, and patients with AD were processed using spatial independent component analysis to identify the DMN. Functional connectivity was quantified using integration and indices derived from graph theory. Four DMN sub-systems were identified: Frontal (medial and superior), parietal (precuneus-posterior cingulate, lateral parietal), temporal (medial temporal), and hippocampal (bilateral). There was a decrease in antero-posterior interactions (lower global efficiency), but increased interactions within the frontal and parietal sub-systems (higher local clustering) in elderly compared to young controls. This decreased antero-posterior integration was more pronounced in AD patients compared to elderly controls, particularly in the precuneus-posterior cingulate region. Conjoint knowledge of integration measures and graph indices in the same data helps in the interpretation of functional connectivity results, as comprehension of one measure improves with understanding of the other. The approach allows for complete characterisation of connectivity changes and could be applied to other resting state networks and different pathologies. PMID:25111470

  14. Characteristics of the default mode functional connectivity in normal ageing and Alzheimer's disease using resting state fMRI with a combined approach of entropy-based and graph theoretical measurements.

    PubMed

    Toussaint, Paule-Joanne; Maiz, Sofiane; Coynel, David; Doyon, Julien; Messé, Arnaud; de Souza, Leonardo Cruz; Sarazin, Marie; Perlbarg, Vincent; Habert, Marie-Odile; Benali, Habib

    2014-11-01

    Cognitive decline in normal ageing and Alzheimer's disease (AD) emerges from functional disruption in the coordination of large-scale brain systems sustaining cognition. Integrity of these systems can be examined by correlation methods based on analysis of resting state functional magnetic resonance imaging (fMRI). Here we investigate functional connectivity within the default mode network (DMN) in normal ageing and AD using resting state fMRI. Images from young and elderly controls, and patients with AD were processed using spatial independent component analysis to identify the DMN. Functional connectivity was quantified using integration and indices derived from graph theory. Four DMN sub-systems were identified: Frontal (medial and superior), parietal (precuneus-posterior cingulate, lateral parietal), temporal (medial temporal), and hippocampal (bilateral). There was a decrease in antero-posterior interactions (lower global efficiency), but increased interactions within the frontal and parietal sub-systems (higher local clustering) in elderly compared to young controls. This decreased antero-posterior integration was more pronounced in AD patients compared to elderly controls, particularly in the precuneus-posterior cingulate region. Conjoint knowledge of integration measures and graph indices in the same data helps in the interpretation of functional connectivity results, as comprehension of one measure improves with understanding of the other. The approach allows for complete characterisation of connectivity changes and could be applied to other resting state networks and different pathologies.

  15. Multidimentional Normal Mode Calculations for the OH Vibrational Spectra of (H_2O)_3^+, (H_2O)_3^+Ar, H^+(H_2O)_3, and H^+(H_2O)_3Ar

    NASA Astrophysics Data System (ADS)

    Li, Ying-Cheng; Chuang, Hsiao-Han; Tan, Jake Acedera; Takahashi, Kaito; Kuo, Jer-Lai

    2014-06-01

    Recent experimental observations of (H_2O)_3^+, (H_2O)_3^+Ar, H^+(H_2O)_3, and H^+(H_2O)_3Ar clusters in the region 1400-3800 wn show that the OH stretching vibration has distinct characteristics. Multidimensional normal mode calculations were carried out for OH stretching vibrations in the 1200-4000 wn photon energy range. The potential energy and dipole surfaces were evaluated by using first-principles methods. By comparing the calculated frequencies and intensities of OH stretching vibration with experimental spectra, we found that the assignment of OH strecthing of H_3O^+ moiety and free OH strectching vibration have resonable agreement with experimental data. Jeffrey M. Headrick, Eric G. Diken, Richard S. Walters, Nathan I. Hammer, Richard A. Christie, Jun Cui, Evgeniy M. Myshakin, Michael A. Duncan, Mark A. Johnson, Kenneth D. Jordan, Science, 2005, 17, 1765. Kenta Mizuse, Jer-Lai Kuo and Asuka Fujii, Chem. Sci., 2011, 2, 868 Kenta Mizuse and Asuka Fujii, J. Phys. Chem. A, 2013, 117, 929.

  16. Multivariate normality

    NASA Technical Reports Server (NTRS)

    Crutcher, H. L.; Falls, L. W.

    1976-01-01

    Sets of experimentally determined or routinely observed data provide information about the past, present and, hopefully, future sets of similarly produced data. An infinite set of statistical models exists which may be used to describe the data sets. The normal distribution is one model. If it serves at all, it serves well. If a data set, or a transformation of the set, representative of a larger population can be described by the normal distribution, then valid statistical inferences can be drawn. There are several tests which may be applied to a data set to determine whether the univariate normal model adequately describes the set. The chi-square test based on Pearson's work in the late nineteenth and early twentieth centuries is often used. Like all tests, it has some weaknesses which are discussed in elementary texts. Extension of the chi-square test to the multivariate normal model is provided. Tables and graphs permit easier application of the test in the higher dimensions. Several examples, using recorded data, illustrate the procedures. Tests of maximum absolute differences, mean sum of squares of residuals, runs and changes of sign are included in these tests. Dimensions one through five with selected sample sizes 11 to 101 are used to illustrate the statistical tests developed.

  17. The detection rate of inspiral and quasi-normal modes of Population III binary black holes which can confirm or refute the general relativity in the strong gravity region

    NASA Astrophysics Data System (ADS)

    Kinugawa, Tomoya; Miyamoto, Akinobu; Kanda, Nobuyuki; Nakamura, Takashi

    2016-02-01

    Using our population synthesis code, we found that the typical chirp mass defined by (m1m2)3/5/(m1 + m2)1/5 of Population III (Pop III) binary black holes (BH-BHs) is ˜30 M⊙ with the total mass of ˜60 M⊙ so that the inspiral chirp signal as well as quasi-normal mode (QNM) of the merging black hole (BH) are interesting targets of KAGRA. The detection rate of the coalescing Pop III BH-BHs is ˜180 events yr- 1 (SFRp/(10-2.5 M⊙ yr-1 Mpc-3))([fb/(1 + fb)]/0.33)Errsys in our standard model, where SFRp, fb and Errsys are the peak value of the Pop III star formation rate, the binary fraction and the systematic error with Errsys = 1 for our standard model, respectively. To evaluate the robustness of chirp mass distribution and the range of Errsys, we examine the dependence of the results on the unknown parameters and the distribution functions in the population synthesis code. We found that the chirp mass has a peak at ˜30 M⊙ in most of parameters and distribution functions as well as Errsys ranges from 0.046 to 4. Therefore, the detection rate of the coalescing Pop III BH-BHs ranges about 8.3-720 events yr- 1(SFRp/(10- 2.5 M⊙ yr- 1 Mpc- 3))([fb/(1 + fb)]/0.33). The minimum rate corresponds to the worst model which we think unlikely so that unless (SFRp/(10- 2.5 M⊙ yr- 1 Mpc- 3))([fb/(1 + fb)]/0.33) ≪ 0.1, we expect the Pop III BH-BHs merger rate of at least one event per year by KAGRA. Nakano, Tanaka & Nakamura show that if signal-to-noise ratio (S/N) of QNM is larger than 35, we can confirm or refute the general relativity (GR) more than 5σ level. In our standard model, the detection rate of Pop III BH-BHs whose S/N is larger than 35 is 3.2 events yr- 1 (SFRp/(10- 2.5 M⊙ yr- 1 Mpc- 3))([fb/(1 + fb)]/0.33)Errsys. Thus, there is a good chance to check whether GR is correct or not in the strong gravity region.

  18. Normalizing Rejection.

    PubMed

    Conn, Vicki S; Zerwic, Julie; Jefferson, Urmeka; Anderson, Cindy M; Killion, Cheryl M; Smith, Carol E; Cohen, Marlene Z; Fahrenwald, Nancy L; Herrick, Linda; Topp, Robert; Benefield, Lazelle E; Loya, Julio

    2016-02-01

    Getting turned down for grant funding or having a manuscript rejected is an uncomfortable but not unusual occurrence during the course of a nurse researcher's professional life. Rejection can evoke an emotional response akin to the grieving process that can slow or even undermine productivity. Only by "normalizing" rejection, that is, by accepting it as an integral part of the scientific process, can researchers more quickly overcome negative emotions and instead use rejection to refine and advance their scientific programs. This article provides practical advice for coming to emotional terms with rejection and delineates methods for working constructively to address reviewer comments. PMID:26041785

  19. Normal development.

    PubMed

    Girard, Nadine; Koob, Meriam; Brunel, Herv

    2016-01-01

    Numerous events are involved in brain development, some of which are detected by neuroimaging. Major changes in brain morphology are depicted by brain imaging during the fetal period while changes in brain composition can be demonstrated in both pre- and postnatal periods. Although ultrasonography and computed tomography can show changes in brain morphology, these techniques are insensitive to myelination that is one of the most important events occurring during brain maturation. Magnetic resonance imaging (MRI) is therefore the method of choice to evaluate brain maturation. MRI also gives insight into the microstructure of brain tissue through diffusion-weighted imaging and diffusion tensor imaging. Metabolic changes are also part of brain maturation and are assessed by proton magnetic resonance spectroscopy. Understanding and knowledge of the different steps in brain development are required to be able to detect morphologic and structural changes on neuroimaging. Consequently alterations in normal development can be depicted. PMID:27430460

  20. Separation of coseismic and postseismic gravity changes for the 2004 Sumatra-Andaman earthquake from 4.6 yr of GRACE observations and modelling of the coseismic change by normal-modes summation

    NASA Astrophysics Data System (ADS)

    de Linage, Caroline; Rivera, Luis; Hinderer, Jacques; Boy, Jean-Paul; Rogister, Yves; Lambotte, Sophie; Biancale, Richard

    2009-03-01

    This paper is devoted to the simultaneous determination of the coseismic and postseismic gravitational changes caused by the great 2004 December 26 Sumatra-Andaman earthquake from the time-variable global gravity fields recovered by the Gravity Recovery And Climate Experiment (GRACE) mission. Furthermore, a complete modelling of the elasto-gravitational response of a self-gravitating, spherically layered, elastic earth model is carried out using a normal-modes summation for comparison with the observed coseismic gravitational change. Special attention is paid to the ocean mass redistribution. Special care is paid during the inversion of the data to avoid contamination of tectonic gravity changes by ocean tidal model errors, seasonal and interannual signals originating from continental hydrology and oceanic circulation as well as contamination of the coseismic gravity change by the postseismic relaxation. We use a 4.6-yr-long time-series of global gravity solutions including 26 months of postseismic data, provided by the Groupe de Recherche en Géodésie Spatiale (GRGS). For comparison, the Release-04 solutions of the Center for Space Research (CSR) are also investigated after a spectral windowing or a Gaussian spatial smoothing. Results are shown both in terms of geoid height changes and gravity variations. Coseismic and postseismic gravitational changes estimated from the different gravity solutions are globally similar, although their spatial extent and amplitude depend on the type of filter used in the processing of GRACE fields. The highest signal-to-noise ratio is found with the GRGS solutions. The postseismic signature has a spectral content closer to the GRACE bandwidth than the coseismic signature and is therefore better detected by GRACE. The coseismic signature consists mainly of a strong gravity decrease east of the Sunda trench, in the Andaman Sea. A gravity increase is also detected at a smaller scale, west of the trench. The model for the coseismic

  1. All-atom Simulation of Amyloid Aggregates

    NASA Astrophysics Data System (ADS)

    Berhanu, Workalemahu M.; Alred, Erik J.; Bernhardt, Nathan A.; Hansmann, Ulrich H. E.

    Molecular simulations are now commonly used to complement experiments in the investigation of amyloid formation and their role in human diseases. While various simulations based on enhanced sampling techniques are used in amyloid formation simulations, this article will focus on those using standard atomistic simulations to evaluate the stability of fibril models. Such studies explore the limitations that arise from the choice of force field or polymorphism; and explore the stability of in vivo and in vitro forms of Aβ fibril aggregates, and the role of heterologous seeding as a link between different amyloid diseases.

  2. Nonlinear mode coupling in whispering-gallery-mode resonators

    NASA Astrophysics Data System (ADS)

    D'Aguanno, Giuseppe; Menyuk, Curtis R.

    2016-04-01

    We present a first-principles derivation of the coupled nonlinear Schrödinger equations that govern the interaction between two families of modes with different transverse profiles in a generic whispering-gallery-mode resonator. We find regions of modulational instability and the existence of trains of bright solitons in both the normal and the anomalous dispersion regime.

  3. Generalised Hermite-Gaussian beams and mode transformations

    NASA Astrophysics Data System (ADS)

    Wang, Yi; Chen, Yujie; Zhang, Yanfeng; Chen, Hui; Yu, Siyuan

    2016-05-01

    Generalised Hermite-Gaussian modes (gHG modes), an extended notion of Hermite-Gaussian modes (HG modes), are formed by the summation of normal HG modes with a characteristic function α, which can be used to unite conventional HG modes and Laguerre-Gaussian modes (LG modes). An infinite number of normalised orthogonal modes can thus be obtained by modulation of the function α. The gHG mode notion provides a useful tool in analysis of the deformation and transformation phenomena occurring in propagation of HG and LG modes with astigmatic perturbation.

  4. Normalized Legal Drafting and the Query Method.

    ERIC Educational Resources Information Center

    Allen, Layman E.; Engholm, C. Rudy

    1978-01-01

    Normalized legal drafting, a mode of expressing ideas in legal documents so that the syntax that relates the constituent propositions is simplified and standardized, and the query method, a question-asking activity that teaches normalized drafting and provides practice, are examined. Some examples are presented. (JMD)

  5. TUTOR User's Memo Using AUTHOR MODE.

    ERIC Educational Resources Information Center

    Avner, R. A.

    While a PLATO station is normally used to present lessons (STUDENT MODE), a station can also be used by a teacher to produce or alter lessons or to control lesson presentation (AUTHOR MODE). This memo describes the manner in which student records and lesson material are stored in the computer memory, prescribes the method of entry to AUTHOR MODE,…

  6. Numerical evaluation of uniform beam modes.

    SciTech Connect

    Tang, Y.; Reactor Analysis and Engineering

    2003-12-01

    The equation for calculating the normal modes of a uniform beam under transverse free vibration involves the hyperbolic sine and cosine functions. These functions are exponential growing without bound. Tables for the natural frequencies and the corresponding normal modes are available for the numerical evaluation up to the 16th mode. For modes higher than the 16th, the accuracy of the numerical evaluation will be lost due to the round-off errors in the floating-point math imposed by the digital computers. Also, it is found that the functions of beam modes commonly presented in the structural dynamics books are not suitable for numerical evaluation. In this paper, these functions are rearranged and expressed in a different form. With these new equations, one can calculate the normal modes accurately up to at least the 100th mode. Mike's Arbitrary Precision Math, an arbitrary precision math library, is used in the paper to verify the accuracy.

  7. Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

    PubMed Central

    Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

    2015-01-01

    Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

  8. All-atom force field for molecular dynamics simulations on organotransition metal solids and liquids. Application to M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) compounds.

    PubMed

    Bernardes, Carlos E S; Canongia Lopes, José N; Minas da Piedade, Manuel E

    2013-10-31

    A previously developed OPLS-based all-atom force field for organometallic compounds was extended to a series of first-, second-, and third-row transition metals based on the study of M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) complexes. For materials that are solid at ambient temperature and pressure (M = Cr, Mo, W) the validation of the force field was based on reported structural data and on the standard molar enthalpies of sublimation at 298.15 K, experimentally determined by Calvet-drop microcalorimetry using samples corresponding to a specific and well-characterized crystalline phase: Δ(sub)H(m)° = 72.6 ± 0.3 kJ·mol(–1) for Cr(CO)(6), 73.4 ± 0.3 kJ·mol(–1) for Mo(CO)(6), and 77.8 ± 0.3 kJ·mol(–1) for W(CO)(6). For liquids, where problems of polymorphism or phase mixtures are absent, critically analyzed literature data were used. The force field was able to reproduce the volumetric properties of the test set (density and unit cell volume) with an average deviations smaller than 2% and the experimentally determined enthalpies of sublimation and vaporization with an accuracy better than 2.3 kJ·mol(–1). The Lennard-Jones (12-6) potential function parameters used to calculate the repulsive and dispersion contributions of the metals within the framework of the force field were found to be transferable between chromium, iron, and nickel (first row) and between molybdenum and ruthenium (second row). PMID:24079472

  9. Automatic determination of important mode-mode correlations in many-mode vibrational wave functions

    NASA Astrophysics Data System (ADS)

    König, Carolin; Christiansen, Ove

    2015-04-01

    We introduce new automatic procedures for parameterizing vibrational coupled cluster (VCC) and vibrational configuration interaction wave functions. Importance measures for individual mode combinations in the wave function are derived based on upper bounds to Hamiltonian matrix elements and/or the size of perturbative corrections derived in the framework of VCC. With a threshold, this enables an automatic, system-adapted way of choosing which mode-mode correlations are explicitly parameterized in the many-mode wave function. The effect of different importance measures and thresholds is investigated for zero-point energies and infrared spectra for formaldehyde and furan. Furthermore, the direct link between important mode-mode correlations and coordinates is illustrated employing water clusters as examples: Using optimized coordinates, a larger number of mode combinations can be neglected in the correlated many-mode vibrational wave function than with normal coordinates for the same accuracy. Moreover, the fraction of important mode-mode correlations compared to the total number of correlations decreases with system size. This underlines the potential gain in efficiency when using optimized coordinates in combination with a flexible scheme for choosing the mode-mode correlations included in the parameterization of the correlated many-mode vibrational wave function. All in all, it is found that the introduced schemes for parameterizing correlated many-mode vibrational wave functions lead to at least as systematic and accurate calculations as those using more standard and straightforward excitation level definitions. This new way of defining approximate calculations offers potential for future calculations on larger systems.

  10. Intrinsic Localized Modes in Proteins

    PubMed Central

    Nicolaï, Adrien; Delarue, Patrice; Senet, Patrick

    2015-01-01

    Protein dynamics is essential for proteins to function. Here we predicted the existence of rare, large nonlinear excitations, termed intrinsic localized modes (ILMs), of the main chain of proteins based on all-atom molecular dynamics simulations of two fast-folder proteins and of a rigid α/β protein at 300 K and at 380 K in solution. These nonlinear excitations arise from the anharmonicity of the protein dynamics. The ILMs were detected by computing the Shannon entropy of the protein main-chain fluctuations. In the non-native state (significantly explored at 380 K), the probability of their excitation was increased by a factor between 9 and 28 for the fast-folder proteins and by a factor 2 for the rigid protein. This enhancement in the non-native state was due to glycine, as demonstrated by simulations in which glycine was mutated to alanine. These ILMs might play a functional role in the flexible regions of proteins and in proteins in a non-native state (i.e. misfolded or unfolded states). PMID:26658321

  11. The mode switching of PSR B2020+28

    NASA Astrophysics Data System (ADS)

    Wen, Z. G.; Wang, N.; Yan, W. M.; Yuan, J. P.; Liu, Z. Y.; Chen, M. Z.; Chen, J. L.

    2016-08-01

    This paper reports on polarimetric radiation properties based on the switching modes of normal PSR B2020+28 by analyzing the data acquired from the Nanshan 25-m radio telescope at 1556 MHz. With nearly 8 hours quasi-continuous observation, the data presented some striking and updated phenomena. The change of relative intensity between the leading and trailing components is the predominant feature of mode switching. The intensity ratio between the leading and trailing components are measured for the individual profiles averaged over 30 seconds. It is found that there is an excess of high ratios over the normal distribution, which indicates that two modes exist in the pulsar. The distribution of abnormal mode has a narrower width indicating that the abnormal mode is more stable than the normal mode. A total of 76 mode switching events are detected in our data. It spends 89 % in the normal mode and 11 % in the abnormal mode. The intrinsic distributions of mode timescales are constrained with power-law distributions. The significant difference in the index of the duration distribution between normal and abnormal modes possibly indicates that the timescale for the abnormal mode to get stable is shorter than that for the normal mode. The frequent switching between both modes may indicate that the oscillations between different magnetospheric states are rapid.

  12. Normal Pressure Hydrocephalus

    MedlinePlus

    ... Enhancing Diversity Find People About NINDS NINDS Normal Pressure Hydrocephalus Information Page Synonym(s): Hydrocephalus - Normal Pressure Table ... Español Additional resources from MedlinePlus What is Normal Pressure Hydrocephalus? Normal pressure hydrocephalus (NPH) is an abnormal ...

  13. The excitation of normal modes by a curved line source

    NASA Astrophysics Data System (ADS)

    Mochizuki, E.

    1987-12-01

    The polynomial moments, up to total degree two, of the stress glut are calculated for a curved line source. The significance of the moments, whose total degree is one, is emphasized and the implication for inversion is discussed.

  14. Suspensions with reduced violin string modes

    NASA Astrophysics Data System (ADS)

    Lee, B. H.; Ju, L.; Blair, D. G.

    2006-03-01

    We discuss the possibility of significantly reducing the number and Q-factor of violin string modes in the mirror suspension. Simulations of a bar-flexure suspension and an orthogonal ribbon have shown a reduction in the number of violin string modes when compared to a normal ribbon suspension. By calculating the expected suspension thermal noise, we find that the orthogonal ribbon provides a promising suspension alternative. A lower number of violin modes oscillating in the direction of the laser and a reduction in violin mode peak values of at least 23dB can be achieved with a slight increase in thermal noise above 40Hz.

  15. Influencing factors on the mode transition in a dual-mode scramjet

    NASA Astrophysics Data System (ADS)

    Yan, Zhang; Bing, Chen; Gang, Liu; Baoxi, Wei; Xu, Xu

    2014-10-01

    An experimental investigation was performed to characterize the effects of fuel type, injector configuration, inflow total temperature and fuel injection distribution on the mode transition in a dual-mode scramjet combustor. High enthalpy vitiated air was heated to three total temperatures by the hydrogen-oxygen combustion, entering the isolator entrance at a Mach number of 2.0. Fuel was injected through a four-hole aero-ramp or transverse injector, and ignited by a gas-pilot flame. At an inflow stagnation condition of P0=0.85 MPa and T0=1200 K, three combustion modes, namely Pure Scram Mode, Dual-Mode Scram Mode and Dual-Mode Ram Mode, were classified through the wall pressure distributions, one-dimensional performance analysis, and optical visualization. Two critical fuel equivalence ratios were selected to divide three combustion modes. At the lower transition point, ERlc, the transition from Pure Scram Mode to Dual-Mode Scram Mode occurred corresponding to a normalized wall pressure at x/H=2.5 of 0.23; while at the upper transition point, ERuc, the transition from Dual-Mode Scram Mode to Dual-Mode Ram Mode occurred corresponding to a normalized wall pressure at x/H=2.5 of 0.34. The transition width, ERw, was defined as the difference of two transition points. In this limited range, the combustor was operating in the Dual-Mode Scram Mode. The ERuc was estimated based on the Rayleigh flow relation, and the applicability of the analytic equation was testified through a series of experiments with different boundary conditions. The experimental results showed that two transition points in the ethylene case were higher in ER than in the hydrogen case, and the measured ERuc of two fuels were all 2.5 times larger than the predicted values. However, two fuels had little difference on the transition width. Due to the angled injection, two transition points in the aero-ramp case were higher in ER than in the transverse injector case; while the influence of injector

  16. The Normalized Child.

    ERIC Educational Resources Information Center

    Futrell, Kathleen H.

    1997-01-01

    Describes characteristics of the normalized child, the ultimate goal of Montessori education. First outlines children's basic needs, then describes traits of the normalized child, including love of order, work, silence and working alone; mutual aid and cooperation; profound spontaneous concentration; obedience; independence and initiative;…

  17. Mixed-mode fracture of ceramics

    SciTech Connect

    Petrovic, J.J.

    1985-01-01

    The mixed-mode fracture behavior of ceramic materials is of importance for monolithic ceramics in order to predict the onset of fracture under generalized loading conditions and for ceramic composites to describe crack deflection toughening mechanisms. Experimental data on surface flaw mixed-mode fracture in various ceramics indicate that the flaw-plane normal stress at fracture decreases with increasing in-flaw-plane shear stress, although present data exhibit a fairly wide range in details of this sigma - tau relationship. Fracture from large cracks suggests that Mode II has a greater effect on Mode I fracture than Mode III. A comparison of surface flaw and large crack mixed-mode I-II fracture responses indicated that surface flaw behavior is influenced by shear resistance effects.

  18. Normality in analytical psychology.

    PubMed

    Myers, Steve

    2013-12-01

    Although C.G. Jung's interest in normality wavered throughout his career, it was one of the areas he identified in later life as worthy of further research. He began his career using a definition of normality which would have been the target of Foucault's criticism, had Foucault chosen to review Jung's work. However, Jung then evolved his thinking to a standpoint that was more aligned to Foucault's own. Thereafter, the post Jungian concept of normality has remained relatively undeveloped by comparison with psychoanalysis and mainstream psychology. Jung's disjecta membra on the subject suggest that, in contemporary analytical psychology, too much focus is placed on the process of individuation to the neglect of applications that consider collective processes. Also, there is potential for useful research and development into the nature of conflict between individuals and societies, and how normal people typically develop in relation to the spectrum between individuation and collectivity.

  19. Normal Functioning Family

    MedlinePlus

    ... Spread the Word Shop AAP Find a Pediatrician Family Life Medical Home Family Dynamics Adoption & Foster Care ... Español Text Size Email Print Share Normal Functioning Family Page Content Article Body Is there any way ...

  20. Normal pressure hydrocephalus

    MedlinePlus

    Hydrocephalus - occult; Hydrocephalus - idiopathic; Hydrocephalus - adult; Hydrocephalus - communicating; Dementia - hydrocephalus; NPH ... Ferri FF. Normal pressure hydrocephalus. In: Ferri FF, ed. ... Elsevier; 2016:chap 648. Rosenberg GA. Brain edema and disorders ...

  1. Normality in Analytical Psychology

    PubMed Central

    Myers, Steve

    2013-01-01

    Although C.G. Jung’s interest in normality wavered throughout his career, it was one of the areas he identified in later life as worthy of further research. He began his career using a definition of normality which would have been the target of Foucault’s criticism, had Foucault chosen to review Jung’s work. However, Jung then evolved his thinking to a standpoint that was more aligned to Foucault’s own. Thereafter, the post Jungian concept of normality has remained relatively undeveloped by comparison with psychoanalysis and mainstream psychology. Jung’s disjecta membra on the subject suggest that, in contemporary analytical psychology, too much focus is placed on the process of individuation to the neglect of applications that consider collective processes. Also, there is potential for useful research and development into the nature of conflict between individuals and societies, and how normal people typically develop in relation to the spectrum between individuation and collectivity. PMID:25379262

  2. Normal Variants in Echocardiography.

    PubMed

    Sanchez, Daniel R; Bryg, Robert J

    2016-11-01

    Echocardiography is a powerful and convenient tool used routinely in the cardiac evaluation of many patients. Improved resolution and visualization of cardiac anatomy has led to the discovery of many normal variant structures that have no known pathologic consequence. Importantly, these findings may masquerade as pathology prompting unnecessary further evaluation at the expense of anxiety, cost, or potential harm. This review provides an updated and comprehensive collection of normal anatomic variants on both transthoracic and transesophageal imaging. PMID:27612473

  3. List mode multichannel analyzer

    SciTech Connect

    Archer, Daniel E.; Luke, S. John; Mauger, G. Joseph; Riot, Vincent J.; Knapp, David A.

    2007-08-07

    A digital list mode multichannel analyzer (MCA) built around a programmable FPGA device for onboard data analysis and on-the-fly modification of system detection/operating parameters, and capable of collecting and processing data in very small time bins (<1 millisecond) when used in histogramming mode, or in list mode as a list mode MCA.

  4. Force normalization in paraplegics.

    PubMed

    Serra-Añó, P; García-Massó, X; Pellicer, M; González, L-M; López-Pascual, J; Giner-Pascual, M; Toca-Herrera, J L

    2012-06-01

    The principal aim of our study was the determination of the effectiveness of a standardized ratio, allometric scaling model and a gamma function model in normalizing the isometric torque data of spinal cord patients and healthy subjects. For this purpose we studied a sample of 21 healthy males and 23 spinal cord injury males. The experiment consisted of the measurement of the force of the upper limb movement executed by all the subjects. We also determined anthropometric variables with dual-energy x-ray absorptiometry. The experimental data were analyzed with 3 force normalization methods. Our results indicate that the most important confounding variable was the fat free mass of the dominant upper limb (r>0.36, p<0.05). With the standardization by body mass and allometric scaling model, the normalized torque was influenced by body size variables. However, the normalized torque by the gamma function model was independent of body size measures. Paraplegics were weaker (p<0.05) in extension movements when the data were normalized by the gamma function model. In summary, this study shows that the gamma function model with fat free mass of the dominant upper limb was more effective than the standardized ratio in removing the influence of body size variables. PMID:22377940

  5. Orifice Blocks Heat Pipe in Reverse Mode

    NASA Technical Reports Server (NTRS)

    Alario, J. P.

    1982-01-01

    High forward-mode conductance is combined with rapid reverse-mode shutoff in a heat pipe originally developed to cool spacecraft payloads. A narrow orifice within the pipe "chokes off" the evaporator if heat sink becomes warmer than source. During normal operation, with source warmer than sink, orifice has little effect. Design is simpler and more compact than other thermal-diode heat pipes and requires no special materials, forgings, or unusual construction techniques.

  6. Implementing torsional-mode Doppler ladar.

    PubMed

    Fluckiger, David U

    2002-08-20

    Laguerre-Gaussian laser modes carry orbital angular momentum as a consequence of their helical-phase front screw dislocation. This torsional beam structure interacts with rotating targets, changing the orbital angular momentum (azimuthal Doppler) of the scattered beam because angular momentum is a conserved quantity. I show how to measure this change independently from the usual longitudinal momentum (normal Doppler shift) and derive the apropos coherent mixing efficiencies for monostatic, truncated Laguerre and Gaussian-mode ladar antenna patterns. PMID:12206220

  7. Implementing torsional-mode Doppler ladar

    NASA Astrophysics Data System (ADS)

    Fluckiger, David U.

    2002-08-01

    Laguerre-Gaussian laser modes carry orbital angular momentum as a consequence of their helical-phase front screw dislocation. This torsional beam structure interacts with rotating targets, changing the orbital angular momentum (azimuthal Doppler) of the scattered beam because angular momentum is a conserved quantity. I show how to measure this change independently from the usual longitudinal momentum (normal Doppler shift) and derive the apropos coherent mixing efficiencies for monostatic, truncated Laguerre and Gaussian-mode ladar antenna patterns.

  8. Integrable model with parafermion zero energy modes.

    PubMed

    Tsvelik, A M

    2014-08-01

    Parafermion zero energy modes are a vital element of fault-tolerant topological quantum computation. Although it is believed that such modes form on the border between topological and normal phases, this has been demonstrated only for Z(2) (Majorana) and Z(3) parafermions. I consider an integrable model of one-dimensional fermions where such a demonstration is possible for Z(N) parafermions with any N. The procedure is easily generalizable for more complicated symmetry groups. PMID:25148341

  9. Integrable Model with Parafermion Zero Energy Modes

    NASA Astrophysics Data System (ADS)

    Tsvelik, A. M.

    2014-08-01

    Parafermion zero energy modes are a vital element of fault-tolerant topological quantum computation. Although it is believed that such modes form on the border between topological and normal phases, this has been demonstrated only for Z2 (Majorana) and Z3 parafermions. I consider an integrable model of one-dimensional fermions where such a demonstration is possible for ZN parafermions with any N. The procedure is easily generalizable for more complicated symmetry groups.

  10. Normals to a Parabola

    ERIC Educational Resources Information Center

    Srinivasan, V. K.

    2013-01-01

    Given a parabola in the standard form y[superscript 2] = 4ax, corresponding to three points on the parabola, such that the normals at these three points P, Q, R concur at a point M = (h, k), the equation of the circumscribing circle through the three points P, Q, and R provides a tremendous opportunity to illustrate "The Art of Algebraic…

  11. Normal Psychosexual Development

    ERIC Educational Resources Information Center

    Rutter, Michael

    1971-01-01

    Normal sexual development is reviewed with respect to physical maturation, sexual interests, sex drive", psychosexual competence and maturity, gender role, object choice, children's concepts of sexual differences, sex role preference and standards, and psychosexual stages. Biologic, psychoanalytic and psychosocial theories are briefly considered.…

  12. Normal Birth Crossword Puzzle

    PubMed Central

    Hotelling, Barbara A.

    2006-01-01

    In this column, readers are introduced to Dawn Kersula and a crossword puzzle she designed to refresh and empower Lamaze childbirth education class participants with normal-birth information. The column's author goes on to demonstrate several ways crossword puzzles can be used in Lamaze classes. PMID:17322944

  13. Nonlinear breathing modes at a defect site in DNA.

    PubMed

    Duduială, Ciprian-Ionuţ; Wattis, Jonathan A D; Dryden, Ian L; Laughton, Charles A

    2009-12-01

    Molecular-dynamics simulations of a normal DNA duplex show that breathing events typically occur on the microsecond time scale. This paper analyzes a 12 base pairs DNA duplex containing the "rogue" base difluorotoluene (F) in place of a thymine base (T), for which the breathing events occur on the nanosecond time scale. Starting from a nonlinear Klein-Gordon lattice model and adding noise and damping, we obtain a mesoscopic model of the DNA duplex close to that observed in experiments and all-atom molecular dynamics simulations. The mesoscopic model is calibrated to data from the all-atom molecular dynamics package AMBER for a variety of twist angles of the DNA duplex. Defects are considered in the interchain interactions as well as in the along-chain interactions. This paper also discusses the role of the fluctuation-dissipation relations in the derivation of reduced (mesoscopic) models, the differences between the potential of mean force and the potential energies used in Klein-Gordon lattices, and how breathing can be viewed as competition between the along-chain elastic energy and the interchain binding energy.

  14. Algebraic description of intrinsic modes in nuclei

    SciTech Connect

    Leviatan, A.

    1989-01-01

    We present a procedure for extracting normal modes in algebraic number-conserving systems of interacting bosons relevant for collective states in even-even nuclei. The Hamiltonian is resolved into intrinsic (bandhead related) and collective (in-band related) parts. Shape parameters are introduced through non-spherical boson bases. Intrinsic modes decoupled from the spurious modes are obtained from the intinsic part of the Hamiltonian in the limit of large number of bosons. Intrinsic states are constructed and serve to evaluate electromagnetic transition rates. The method is illustrated for systems with one type of boson as well as with proton-neutron bosons. 28 refs., 1 fig.

  15. Polarization Dependent Whispering Gallery Modes in Microspheres

    NASA Technical Reports Server (NTRS)

    Adamovsky, Grigory (Inventor); Wrbanek, Susan Y. (Inventor)

    2016-01-01

    A tunable resonant system is provided and includes a microsphere that receives an incident portion of a light beam generated via a light source, the light beam having a fundamental mode, a waveguide medium that transmits the light beam from the light source to the microsphere, and a polarizer disposed in a path of the waveguide between the light source and the microsphere. The incident portion of the light beam creates a fundamental resonance inside the microsphere. A change in a normalized frequency of the wavelength creates a secondary mode in the waveguide and the secondary mode creates a secondary resonance inside the microsphere.

  16. Ray invariants, plane wave spectra, and adiabatic modes for tapered dielectric waveguides

    NASA Astrophysics Data System (ADS)

    Arnold, J. M.; Felsen, L. B.

    1984-10-01

    In nonseparable problems resulting from the analysis of wave propagation in longitudinally varying waveguides, such as a wedge-shaped taper, singularities appear in both ray and coupled mode treatments at the local normal mode cutoff transition. A uniformization of the local normal (adiabatic) mode is proposed, using plane wave spectra, which effectively resolves this difficulty.

  17. 'Snowflake' H Mode in a Tokamak Plasma

    SciTech Connect

    Piras, F.; Coda, S.; Duval, B. P.; Labit, B.; Marki, J.; Moret, J.-M.; Pitzschke, A.; Sauter, O.; Medvedev, S. Yu.

    2010-10-08

    An edge-localized mode (ELM) H-mode regime, supported by electron cyclotron heating, has been successfully established in a 'snowflake' (second-order null) divertor configuration for the first time in the TCV tokamak. This regime exhibits 2 to 3 times lower ELM frequency and 20%-30% increased normalized ELM energy ({Delta}W{sub ELM}/W{sub p}) compared to an identically shaped, conventional single-null diverted H mode. Enhanced stability of mid- to high-toroidal-mode-number ideal modes is consistent with the different snowflake ELM phenomenology. The capability of the snowflake to redistribute the edge power on the additional strike points has been confirmed experimentally.

  18. Tuning vibrational mode localization with frequency windowing

    NASA Astrophysics Data System (ADS)

    Cheng, Xiaolu; Talbot, Justin J.; Steele, Ryan P.

    2016-09-01

    Local-mode coordinates have previously been shown to be an effective starting point for anharmonic vibrational spectroscopy calculations. This general approach borrows techniques from localized-orbital machinery in electronic structure theory and generates a new set of spatially localized vibrational modes. These modes exhibit a well-behaved spatial decay of anharmonic mode couplings, which, in turn, allows for a systematic, a priori truncation of couplings and increased computational efficiency. Fully localized modes, however, have been found to lead to unintuitive mixtures of characteristic motions, such as stretches and bends, and accordingly large bilinear couplings. In this work, a very simple, tunable localization frequency window is introduced, in order to realize the transition from normal modes to fully localized modes. Partial localization can be achieved by localizing only pairs of modes within this traveling frequency window, which allows for intuitive interpretation of modes. The optimal window size is suggested to be a few hundreds of wave numbers, based on small- to medium-sized test systems, including water clusters and polypeptides. The new sets of partially localized coordinates retain their spatial coupling decay behavior while providing a reduced number of potential energy evaluations for convergence of anharmonic spectra.

  19. Microstructural effects on fracture toughness of polycrystalline ceramics in combined mode I and mode II loading

    NASA Technical Reports Server (NTRS)

    Singh, D.; Shetty, D. K.

    1988-01-01

    Fracture toughness of polycrystalline alumina and ceria partially-stabilized tetragonal zirconia (CeO2-TZP) ceramics were assessed in combined mode I and mode II loading using precracked disk specimens in diametral compression. Stress states ranging from pure mode I, combined mode I and mode II, and pure mode II were obtained by aligning the center crack at specific angles relative to the loading diameter. The resulting mixed-mode fracture toughness envelope showed significant deviation to higher fracture toughness in mode II relative to the predictions of the linear elastic fracture mechanics theory. Critical comparison with corresponding results on soda-lime glass and fracture surface observations showed that crack surface resistance arising from grain interlocking and abrasion was the main source of the increased fracture toughness in mode II loading of the polycrystalline ceramics. The normalized fracture toughness for pure mode II loading, (KII/KIc), increased with increasing grain size for the CeO2-TZP ceramics. Quantitative fractography confirmed an increased percentage of transgranular fracture of the grains in mode II loading.

  20. Predicting transcription factor specificity with all-atom models.

    PubMed

    Jamal Rahi, Sahand; Virnau, Peter; Mirny, Leonid A; Kardar, Mehran

    2008-11-01

    The binding of a transcription factor (TF) to a DNA operator site can initiate or repress the expression of a gene. Computational prediction of sites recognized by a TF has traditionally relied upon knowledge of several cognate sites, rather than an ab initio approach. Here, we examine the possibility of using structure-based energy calculations that require no knowledge of bound sites but rather start with the structure of a protein-DNA complex. We study the PurR Escherichia coli TF, and explore to which extent atomistic models of protein-DNA complexes can be used to distinguish between cognate and noncognate DNA sites. Particular emphasis is placed on systematic evaluation of this approach by comparing its performance with bioinformatic methods, by testing it against random decoys and sites of homologous TFs. We also examine a set of experimental mutations in both DNA and the protein. Using our explicit estimates of energy, we show that the specificity for PurR is dominated by direct protein-DNA interactions, and weakly influenced by bending of DNA.

  1. Beyond Modeling: All-Atom Olfactory Receptor Model Simulations

    PubMed Central

    Lai, Peter C.; Crasto, Chiquito J.

    2012-01-01

    Olfactory receptors (ORs) are a type of GTP-binding protein-coupled receptor (GPCR). These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level beyond inferences that are drawn merely from static docking. Here we have shown the specific advantages of simulating the dynamic environment associated with OR-odorant interactions. We present a rigorous protocol which ranges from the creation of a computationally derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs. PMID:22563330

  2. All-atom crystal simulations of DNA and RNA duplexes

    PubMed Central

    Liu, Chunmei; Janowski, Pawel A.; Case, David A.

    2014-01-01

    Background Molecular dynamics simulations can complement experimental measures of structure and dynamics of biomolecules. The quality of such simulations can be tested by comparisons to models refined against experimental crystallographic data. Methods We report simulations of a DNA and RNA duplex in their crystalline environment. The calculations mimic the conditions for PDB entries 1D23 [d(CGATCGATCG)2] and 1RNA [(UUAUAUAUAUAUAA)2], and contain 8 unit cells, each with 4 copies of the Watson-Crick duplex; this yields in aggregate 64 µs of duplex sampling for DNA and 16 µs for RNA. Results The duplex structures conform much more closely to the average structure seen in the crystal than do structures extracted from a solution simulation with the same force field. Sequence-dependent variations in helical parameters, and in groove widths, are largely maintained in the crystal structure, but are smoothed out in solution. However, the integrity of the crystal lattice is slowly degraded in both simulations, with the result that the interfaces between chains become heterogeneous. This problem is more severe for the DNA crystal, which has fewer inter-chain hydrogen bond contacts than does the RNA crystal. Conclusions Crystal simulations using current force fields reproduce many features of observed crystal structures, but suffer from a gradual degradation of the integrity of the crystal lattice. General significance The results offer insights into force-field simulations that tests their ability to preserve weak interactions between chains, which will be of importance also in non-crystalline applications that involve binding and recognition. PMID:25255706

  3. Benchmarking all-atom simulations using hydrogen exchange

    PubMed Central

    Skinner, John J.; Yu, Wookyung; Gichana, Elizabeth K.; Baxa, Michael C.; Hinshaw, James R.; Freed, Karl F.; Sosnick, Tobin R.

    2014-01-01

    Long-time molecular dynamics (MD) simulations are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517–520]. These results indicate that modern force fields can reproduce the energy surface near the native structure. To test how well the force fields recapitulate the other regions of the energy surface, MD trajectories for a variant of protein G are compared with data from site-resolved hydrogen exchange (HX) and other biophysical measurements. Because HX monitors the breaking of individual H-bonds, this experimental technique identifies the stability and H-bond content of excited states, thus enabling quantitative comparison with the simulations. Contrary to experimental findings of a cooperative, all-or-none unfolding process, the simulated denatured state ensemble, on average, is highly collapsed with some transient or persistent native 2° structure. The MD trajectories of this protein G variant and other small proteins exhibit excessive intramolecular H-bonding even for the most expanded conformations, suggesting that the force fields require improvements in describing H-bonding and backbone hydration. Moreover, these comparisons provide a general protocol for validating the ability of simulations to accurately capture rare structural fluctuations. PMID:25349413

  4. Dynamic modeling of structures from measured complex modes

    NASA Technical Reports Server (NTRS)

    Ibrahim, s. R.

    1982-01-01

    A technique is presented to use a set of identified complex modes together with an analytical mathematical model of a structure under test to compute improved mass, stiffness and damping matrices. A set of identified normal modes, computed from the measured complex modes, is used in the mass orthogonality equation to compute an improved mass matrix. This eliminates possible errors that may result from using approximated complex modes as normal modes. The improved mass matrix, the measured complex modes and the higher analytical modes are then used to compute the improved stiffness and damping matrices. The number of degrees-of-freedom of the improved model is limited to equal the number of elements in the measured modal vectors. A simulated experiment shows considerable improvements, in the system's analytical dynamic model, over the frequency range of the given measured modal information.

  5. Normal-reflection image

    SciTech Connect

    Huang, L.; Fehler, Michael C.

    2003-01-01

    Common-angle wave-equation migration using the double-square-root is generally less accurate than the common-shot migration because the wavefield continuation equation for thc former involves additional approximations compared to that for the latter. We present a common-angle wave-equation migration that has the same accuracy as common-shot wave-equation migration. An image obtained from common-angle migration is a four- to five-dimensional output volume for 3D cases. We propose a normal-reflection imaging condition for common-angle migration to produce a 3D output volume for 3D migration. The image is closely related to the normal-reflection coefficients at interfaces. This imaging condition will allow amplitude-preserving migration to generate an image with clear physical meaning.

  6. Advancing Normal Birth

    PubMed Central

    Lothian, Judith

    2015-01-01

    ABSTRACT In this column, the associate editor of The Journal of Perinatal Education provides an overview of research on the benefits of promoting and protecting the normal, physiologic processes of childbirth and the risks of interfering with those processes without clear medical indication. The associate editor also describes the contents of this issue, which offer a broad range of resources, research, and inspiration for childbirth educators in their efforts to promote, support, and protect natural, safe, and healthy birth.

  7. Teaching Normal Birth Interactively

    PubMed Central

    Hotelling, Barbara A.

    2004-01-01

    In this column, the author provides examples of teaching strategies that childbirth educators may utilize to illustrate each of the six care practices supported by Lamaze International to promote normal birth: labor begins on its own, freedom of movement throughout labor, continuous labor support, no routine interventions, non-supine (e.g., upright or side-lying) positions for birth, and no separation of mother and baby with unlimited opportunity for breastfeeding. PMID:17273389

  8. Large mode radius resonators

    NASA Technical Reports Server (NTRS)

    Harris, Michael R.

    1987-01-01

    Resonator configurations permitting operation with large mode radius while maintaining good transverse mode discrimination are considered. Stable resonators incorporating an intracavity telescope and unstable resonator geometries utilizing an output coupler with a Gaussian reflectivity profile are shown to enable large radius single mode laser operation. Results of heterodyne studies of pulsed CO2 lasers with large (11mm e sup-2 radius) fundamental mode sizes are presented demonstrating minimal frequency sweeping in accordance with the theory of laser-induced medium perturbations.

  9. Integrated mode converter for mode division multiplexing

    NASA Astrophysics Data System (ADS)

    Perez-Galacho, Diego; Alonso-Ramos, Carlos Alberto; Marris-Morini, Delphine; Vakarin, Vladyslav; Le Roux, Xavier; Ortega-Moñux, Alejandro; Wangüemert-Perez, Juan Gonzalo; Vivien, Laurent

    2016-05-01

    The ever growing demands of bandwidth in optical communication systems are making traditional Wavelength Division Multiplexing (WDM) based systems to reach its limit. In order to cope with future bandwidth demand is necessary to use new levels of orthogonality, such as the waveguide mode or the polarization state. Mode Division Multiplexing (MDM) has recently attracted attention as a possible solution to increase aggregate bandwidth. In this work we discuss the proposition a of mode converter that can cover the whole C-Band of optical communications. The Mode Converter is based on two Multimode Interference (MMI) couplers and a phase shifter. Insertion loss (IL) below 0.2 dB and Extinction ratio (ER) higher than 20 dB in a broad bandwidth range of 1.5 μm to 1.6 μm have been estimated. The total length of the device is less than 30 μm.

  10. Few-mode fibers for mode division multiplexing transmission

    NASA Astrophysics Data System (ADS)

    Kubota, Hirokazu; Morioka, Toshio

    2012-01-01

    A study is presented of the fiber properties needed to achieve 10-mode multiplexing transmission. A combination of MIMO processing with optical LP mode separation is proposed to prevent the need for massive MIMO computation. The impact of mode crosstalk, differential mode delay, and the mode dependent loss of the few-mode fibers on mode multiplexing are discussed.

  11. LONG-TERM MONITORING OF MODE SWITCHING FOR PSR B0329+54

    SciTech Connect

    Chen, J. L.; Wang, N.; Liu, Z. Y.; Yuan, J. P.; Wang, H. G.; Lyne, A.; Jessner, A.; Kramer, M.

    2011-11-01

    The mode-switching phenomenon of PSR B0329+54 is investigated based on the long-term monitoring from 2003 September to 2009 April made with the Urumqi 25 m radio telescope at 1540 MHz. At that frequency, the change of relative intensity between the leading and trailing components is the predominant feature of mode switching. The intensity ratios between the leading and trailing components are measured for the individual profiles averaged over a few minutes. It is found that the ratios follow normal distributions, where the abnormal mode has a greater typical width than the normal mode, indicating that the abnormal mode is less stable than the normal mode. Our data show that 84.9% of the time for PSR B0329+54 was in the normal mode and 15.1% was in the abnormal mode. From the two passages of eight-day quasi-continuous observations in 2004, supplemented by the daily data observed with the 15 m telescope at 610 MHz at Jodrell Bank Observatory, the intrinsic distributions of mode timescales are constrained with the Bayesian inference method. It is found that the gamma distribution with the shape parameter slightly smaller than 1 is favored over the normal, log-normal, and Pareto distributions. The optimal scale parameters of the gamma distribution are 31.5 minutes for the abnormal mode and 154 minutes for the normal mode. The shape parameters have very similar values, i.e., 0.75{sup +0.22}{sub -0.17} for the normal mode and 0.84{sup +0.28}{sub -0.22} for the abnormal mode, indicating that the physical mechanisms in both modes may be the same. No long-term modulation of the relative intensity ratios was found for either mode, suggesting that the mode switching was stable. The intrinsic timescale distributions, constrained for this pulsar for the first time, provide valuable information to understand the physics of mode switching.

  12. DISJUNCTIVE NORMAL SHAPE MODELS

    PubMed Central

    Ramesh, Nisha; Mesadi, Fitsum; Cetin, Mujdat; Tasdizen, Tolga

    2016-01-01

    A novel implicit parametric shape model is proposed for segmentation and analysis of medical images. Functions representing the shape of an object can be approximated as a union of N polytopes. Each polytope is obtained by the intersection of M half-spaces. The shape function can be approximated as a disjunction of conjunctions, using the disjunctive normal form. The shape model is initialized using seed points defined by the user. We define a cost function based on the Chan-Vese energy functional. The model is differentiable, hence, gradient based optimization algorithms are used to find the model parameters. PMID:27403233

  13. Landsat-5 bumper-mode geometric correction

    USGS Publications Warehouse

    Storey, J.C.; Choate, Michael J.

    2004-01-01

    The Landsat-5 Thematic Mapper (TM) scan mirror was switched from its primary operating mode to a backup mode in early 2002 in order to overcome internal synchronization problems arising from long-term wear of the scan mirror mechanism. The backup bumper mode of operation removes the constraints on scan start and stop angles enforced in the primary scan angle monitor operating mode, requiring additional geometric calibration effort to monitor the active scan angles. It also eliminates scan timing telemetry used to correct the TM scan geometry. These differences require changes to the geometric correction algorithms used to process TM data. A mathematical model of the scan mirror's behavior when operating in bumper mode was developed. This model includes a set of key timing parameters that characterize the time-varying behavior of the scan mirror bumpers. To simplify the implementation of the bumper-mode model, the bumper timing parameters were recast in terms of the calibration and telemetry data items used to process normal TM imagery. The resulting geometric performance, evaluated over 18 months of bumper-mode operations, though slightly reduced from that achievable in the primary operating mode, is still within the Landsat specifications when the data are processed with the most up-to-date calibration parameters.

  14. Calculation of two-dimensional lambda modes

    SciTech Connect

    Belchior, A. Jr. ); Moreira, J.M.L. )

    1991-01-01

    A system for on-line monitoring of power distribution in small reactors (known as MAP) is under development at COPESP-IPEN. Signals of self-powered neutron detectors are input to a program that estimates the power distribution as an expansion of lambda modes. The modal coefficients are obtained from a least-mean-squares technique adequate for real-time analysis. Three-dimensional lambda modes are synthesized out of one- and two-dimensional lambda modes. As a part of this project, a modification of a computer code was carried out in order to obtain the lambda modes. The results of this effort are summarized. The lambda modes are the solutions of the time-independent multigroup neutron diffusion equation, an eigenvalue equation. Normally, the computer codes produce the fundamental mode corresponding to the largest eigenvalue; their respective interpretations are neutron flux distribution and effective multiplication factor. For calculating higher order lambda modes it is usually necessary to eliminate the contribution of the lower modes from the fission source.

  15. [Normal and disordered sleep].

    PubMed

    Arnulf, I

    2007-07-01

    Normal sleep is a complex and reversible state of brain functioning, including reduced inputs and outputs, blunted reflexes, and metabolic and cognitive changes. Evidence supports a role for sleep in the consolidation of an array of learning and memory tasks. Sleep deprivation and fragmentation result in executive dysfunction, increased appetite/weight and cellular stress. Sleep is a vital, complex but plastic function that can be modulated depending on individual heritage and motivation. The major role of sleep in attention and memory raises about concern the reduction in sleep duration recently pointed in teenagers and young adults. Sleep disorders are numerous and various. Their mechanism is not always identified, but may result from a central dysfunction in sleep-wake (e.g. narcolepsy) or circadian (e.g. advanced sleep phase syndrome) systems, from the sleep-related loss of compensation of reflexes normally effective during wakefulness (breathing is the most vulnerable function during sleep), or from other diseases preventing sleep (e.g. psychiatric insomnia, restless legs syndrome). PMID:17652992

  16. The plucked string: An example of non-normal dynamics

    NASA Astrophysics Data System (ADS)

    Politzer, David

    2015-05-01

    The motion of a single Fourier mode of the plucked string is an example of transient, free decay of linear, coupled, damped oscillators. It shares the rarely discussed features of the generic case, e.g., possessing a complete set of non-orthogonal eigenvectors and no normal modes, but it can be analyzed and solved analytically by hand in an approximation that is appropriate to musical instruments' plucked strings.

  17. Pornography, normalization, and empowerment.

    PubMed

    Weinberg, Martin S; Williams, Colin J; Kleiner, Sibyl; Irizarry, Yasmiyn

    2010-12-01

    Opponents and proponents of erotic representations (referred to hereafter as "pornography") have described the effects of pornography from their perspective. Little, however, has been done in the way of research to investigate these claims from the consumer's point of view. This especially has been so regarding the positive impact of such consumption on a person's sex life. Using a study group of 245 college students, we examined this question in a framework of scripting theory. We wanted to see whether viewing pornography appeared to expand sexual horizons through normalization and facilitate a willingness to explore new sexual behaviors and sexual relationships through empowerment. The data supported this viewpoint and further showed the effects to be mediated by gender and sexual preference identity. They suggested, however, that established scripts were extended rather than abandoned. We conclude with connections between our findings and the widespread viewing of pornography in contemporary society. PMID:20127507

  18. Normal Untreated Jurkat Cells

    NASA Technical Reports Server (NTRS)

    2004-01-01

    Biomedical research offers hope for a variety of medical problems, from diabetes to the replacement of damaged bone and tissues. Bioreactors, which are used to grow cells and tissue cultures, play a major role in such research and production efforts. The objective of the research was to define a way to differentiate between effects due to microgravity and those due to possible stress from non-optimal spaceflight conditions. These Jurkat cells, a human acute T-cell leukemia was obtained to evaluate three types of potential experimental stressors: a) Temperature elevation; b) Serum starvation; and c) Centrifugal force. The data from previous spaceflight experiments showed that actin filaments and cell shape are significantly different for the control. These normal cells serve as the baseline for future spaceflight experiments.

  19. Normal coordinate analysis of the indole ring

    NASA Astrophysics Data System (ADS)

    Takeuchi, Hideo; Harada, Issei

    Normal coordinate calculations have been performed for indole and 11 deuterated indoles. The set of valence force constants obtained is able to reproduce i.r. and Raman frequencies with an average error of about 6 cm -1. Extension of the force field to skatole has also been made and the calculated frequency shifts on isotopic substitutions are compared with the experimental ones of tryptophan. The general agreement between the calculation and experiment suggests that the vibrational modes obtained here are of practical use in the interpretation of Raman spectra of proteins containing tryptophan residues.

  20. Phase mixing and nonlinearity in geodesic acoustic modes

    SciTech Connect

    Hung, C. P.; Hassam, A. B.

    2013-09-15

    Phase mixing and nonlinear resonance detuning of geodesic acoustic modes in a tokamak plasma are examined. Geodesic acoustic modes (GAMs) are tokamak normal modes with oscillations in poloidal flow constrained to lie within flux surfaces. The mode frequency is sonic, dependent on the local flux surface temperature. Consequently, mode oscillations between flux surfaces get rapidly out of phase, resulting in enhanced damping from the phase mixing. Damping rates are shown to scale as the negative 1/3 power of the large viscous Reynolds number. The effect of convective nonlinearities on the normal modes is also studied. The system of nonlinear GAM equations is shown to resemble the Duffing oscillator, which predicts resonance detuning of the oscillator. Resonant amplification is shown to be suppressed nonlinearly. All analyses are verified by numerical simulation. The findings are applied to a recently proposed GAM excitation experiment on the DIII-D tokamak.

  1. Phase mixing and nonlinearity in geodesic acoustic modes

    NASA Astrophysics Data System (ADS)

    Hung, C. P.; Hassam, A. B.

    2013-09-01

    Phase mixing and nonlinear resonance detuning of geodesic acoustic modes in a tokamak plasma are examined. Geodesic acoustic modes (GAMs) are tokamak normal modes with oscillations in poloidal flow constrained to lie within flux surfaces. The mode frequency is sonic, dependent on the local flux surface temperature. Consequently, mode oscillations between flux surfaces get rapidly out of phase, resulting in enhanced damping from the phase mixing. Damping rates are shown to scale as the negative 1/3 power of the large viscous Reynolds number. The effect of convective nonlinearities on the normal modes is also studied. The system of nonlinear GAM equations is shown to resemble the Duffing oscillator, which predicts resonance detuning of the oscillator. Resonant amplification is shown to be suppressed nonlinearly. All analyses are verified by numerical simulation. The findings are applied to a recently proposed GAM excitation experiment on the DIII-D tokamak.

  2. On the dynamical basis of the classification of normal galaxies

    PubMed Central

    Haass, J.; Bertin, G.; Lin, C. C.

    1982-01-01

    Some realistic galaxy models have been found to support discrete unstable spiral modes. Here, through the study of the relevant physical mechanisms and an extensive numerical investigation of the properties of the dominant modes in a wide class of galactic equilibria, we show how spiral structures are excited with different morphological features, depending on the properties of the equilibrium model. We identify the basic dynamical parameters and mechanisms and compare the resulting morphology of spiral modes with the actual classification of galaxies. The present study suggests a dynamical basis for the transition among various types and subclasses of normal and barred spiral galaxies. Images PMID:16593200

  3. Bartter Syndrome with Normal Aldosterone Level: An Unusual Presentation.

    PubMed

    Huque, S S; Rahman, M H; Khatun, S

    2016-04-01

    Bartter syndrome (BS) is a hereditary disease, with an autosomal recessive or autosomal dominant mode of transmission. It is characterized by salt wasting hypochloraemic, hypokalaemic metabolic alkalosis and hyperreninaemia with normal blood pressure. The primary defect is in the thick ascending limb of loop of Henle (TAL). Herein, we report a case that had typical features of BS like severe dehydration, severe hypokalaemia, metabolic alkalosis and failure to thrive but had normal aldosterone level which is very uncommon. PMID:27277374

  4. Nanosecond square pulse generation in fiber lasers with normal dispersion

    NASA Astrophysics Data System (ADS)

    Zhao, L. M.; Tang, D. Y.; Cheng, T. H.; Lu, C.

    2007-04-01

    We report on the generation of nanosecond square pulses in a passively mode-locked fiber ring laser made of purely normal dispersive fibers. Different to the noise-like pulse operation of the laser, the generated square pulses are stable and have no internal structures. We show that the formation of the square pulse is due to the combined action of the pulse peak clamping effect caused by the cavity and the almost linear pulse propagation in the normal dispersive fibers.

  5. Dual-Mode Combustor

    NASA Technical Reports Server (NTRS)

    Trefny, Charles J (Inventor); Dippold, Vance F (Inventor)

    2013-01-01

    A new dual-mode ramjet combustor used for operation over a wide flight Mach number range is described. Subsonic combustion mode is usable to lower flight Mach numbers than current dual-mode scramjets. High speed mode is characterized by supersonic combustion in a free-jet that traverses the subsonic combustion chamber to a variable nozzle throat. Although a variable combustor exit aperture is required, the need for fuel staging to accommodate the combustion process is eliminated. Local heating from shock-boundary-layer interactions on combustor walls is also eliminated.

  6. A method for normalization of X-ray absorption spectra

    SciTech Connect

    Weng, T.-C.; Waldo, G.S.; Penner-Hahn, J.E.

    2010-07-20

    Accurate normalization of X-ray absorption data is essential for quantitative analysis of near-edge features. A method, implemented as the program MBACK, to normalize X-ray absorption data to tabulated mass absorption coefficients is described. Comparison of conventional normalization methods with MBACK demonstrates that the new normalization method is not sensitive to the shape of the background function, thus allowing accurate comparison of data collected in transmission mode with data collected using fluorescence ion chambers or solid-state fluorescence detectors. The new method is shown to have better reliability and consistency and smaller errors than conventional normalization methods. The sensitivity of the new normalization method is illustrated by analysis of data collected during an equilibrium titration.

  7. Low-frequency vibrational modes in blue opsin: A computational study

    NASA Astrophysics Data System (ADS)

    Thirumuruganandham, Saravana Prakash; Urbassek, Herbert M.

    Vibrational excitations of low-frequency collective modes are essential for functionally important conformational transitions in proteins. We have carried out an analysis of the low-frequency modes in blue opsin based on both normal-mode analysis and molecular dynamics simulations. Power spectra obtained by molecular dynamics agree well with the normal modes. A representative set of low-frequency modes is discussed with the help of vector-field representation. We thus demonstrate that terahertz spectroscopy of low-frequency modes might be relevant for identifying those vibrational degrees of freedom that correlate to known conformational changes in opsins.

  8. Role of the normal gut microbiota

    PubMed Central

    Jandhyala, Sai Manasa; Talukdar, Rupjyoti; Subramanyam, Chivkula; Vuyyuru, Harish; Sasikala, Mitnala; Reddy, D Nageshwar

    2015-01-01

    Relation between the gut microbiota and human health is being increasingly recognised. It is now well established that a healthy gut flora is largely responsible for overall health of the host. The normal human gut microbiota comprises of two major phyla, namely Bacteroidetes and Firmicutes. Though the gut microbiota in an infant appears haphazard, it starts resembling the adult flora by the age of 3 years. Nevertheless, there exist temporal and spatial variations in the microbial distribution from esophagus to the rectum all along the individual’s life span. Developments in genome sequencing technologies and bioinformatics have now enabled scientists to study these microorganisms and their function and microbe-host interactions in an elaborate manner both in health and disease. The normal gut microbiota imparts specific function in host nutrient metabolism, xenobiotic and drug metabolism, maintenance of structural integrity of the gut mucosal barrier, immunomodulation, and protection against pathogens. Several factors play a role in shaping the normal gut microbiota. They include (1) the mode of delivery (vaginal or caesarean); (2) diet during infancy (breast milk or formula feeds) and adulthood (vegan based or meat based); and (3) use of antibiotics or antibiotic like molecules that are derived from the environment or the gut commensal community. A major concern of antibiotic use is the long-term alteration of the normal healthy gut microbiota and horizontal transfer of resistance genes that could result in reservoir of organisms with a multidrug resistant gene pool. PMID:26269668

  9. Role of the normal gut microbiota.

    PubMed

    Jandhyala, Sai Manasa; Talukdar, Rupjyoti; Subramanyam, Chivkula; Vuyyuru, Harish; Sasikala, Mitnala; Nageshwar Reddy, D

    2015-08-01

    Relation between the gut microbiota and human health is being increasingly recognised. It is now well established that a healthy gut flora is largely responsible for overall health of the host. The normal human gut microbiota comprises of two major phyla, namely Bacteroidetes and Firmicutes. Though the gut microbiota in an infant appears haphazard, it starts resembling the adult flora by the age of 3 years. Nevertheless, there exist temporal and spatial variations in the microbial distribution from esophagus to the rectum all along the individual's life span. Developments in genome sequencing technologies and bioinformatics have now enabled scientists to study these microorganisms and their function and microbe-host interactions in an elaborate manner both in health and disease. The normal gut microbiota imparts specific function in host nutrient metabolism, xenobiotic and drug metabolism, maintenance of structural integrity of the gut mucosal barrier, immunomodulation, and protection against pathogens. Several factors play a role in shaping the normal gut microbiota. They include (1) the mode of delivery (vaginal or caesarean); (2) diet during infancy (breast milk or formula feeds) and adulthood (vegan based or meat based); and (3) use of antibiotics or antibiotic like molecules that are derived from the environment or the gut commensal community. A major concern of antibiotic use is the long-term alteration of the normal healthy gut microbiota and horizontal transfer of resistance genes that could result in reservoir of organisms with a multidrug resistant gene pool. PMID:26269668

  10. Role of the normal gut microbiota.

    PubMed

    Jandhyala, Sai Manasa; Talukdar, Rupjyoti; Subramanyam, Chivkula; Vuyyuru, Harish; Sasikala, Mitnala; Nageshwar Reddy, D

    2015-08-01

    Relation between the gut microbiota and human health is being increasingly recognised. It is now well established that a healthy gut flora is largely responsible for overall health of the host. The normal human gut microbiota comprises of two major phyla, namely Bacteroidetes and Firmicutes. Though the gut microbiota in an infant appears haphazard, it starts resembling the adult flora by the age of 3 years. Nevertheless, there exist temporal and spatial variations in the microbial distribution from esophagus to the rectum all along the individual's life span. Developments in genome sequencing technologies and bioinformatics have now enabled scientists to study these microorganisms and their function and microbe-host interactions in an elaborate manner both in health and disease. The normal gut microbiota imparts specific function in host nutrient metabolism, xenobiotic and drug metabolism, maintenance of structural integrity of the gut mucosal barrier, immunomodulation, and protection against pathogens. Several factors play a role in shaping the normal gut microbiota. They include (1) the mode of delivery (vaginal or caesarean); (2) diet during infancy (breast milk or formula feeds) and adulthood (vegan based or meat based); and (3) use of antibiotics or antibiotic like molecules that are derived from the environment or the gut commensal community. A major concern of antibiotic use is the long-term alteration of the normal healthy gut microbiota and horizontal transfer of resistance genes that could result in reservoir of organisms with a multidrug resistant gene pool.

  11. Adolescence. What is normal?

    PubMed

    Offer, D; Ostrov, E; Howard, K I

    1989-06-01

    We present in some detail what constitutes normal behavior, or mental health, among teenagers. Our data are based on the results of a specially devised psychological questionnaire by one of us (D.O.). This questionnaire has been shown to reliably distinguish mentally healthy from psychiatrically disturbed populations. Results are presented across three decades (1960s, 1970s, and 1980s), across genders, and across the high school years. A conceptual framework is presented to help the clinician working with adolescents to understand the fluctuation in psychopathology among youth. Adolescent density in the total population is shown to be a significant factor in determining the rate of disturbance among teenagers. Our research findings demonstrate that the rate of behavioral disturbance among adolescents is the same as in other parts of the life cycle. The clinician working with adolescents tends to underestimate the severity of adolescent problems because of the near-universal belief that all adolescents undergo "adolescent turmoil." We have found that adolescents who are experiencing turmoil need professional help.

  12. Brain spatial normalization.

    PubMed

    Bug, William; Gustafson, Carl; Shahar, Allon; Gefen, Smadar; Fan, Yingli; Bertrand, Louise; Nissanov, Jonathan

    2007-01-01

    Neuroanatomical informatics, a subspecialty of neuroinformatics, focuses on technological solutions to neuroimage database access. Its current main goal is an image-based query system that is able to retrieve imagery based on anatomical location. Here, we describe a set of tools that collectively form such a solution for sectional material and that are available to investigators to use on their own data sets. The system accepts slide images as input and yields a matrix of transformation parameters that map each point on the input image to a standardized 3D brain atlas. In essence, this spatial normalization makes the atlas a spatial indexer from which queries can be issued simply by specifying a location on the reference atlas. Our objective here is to familiarize potential users of the system with the steps required of them as well as steps that take place behind the scene. We detail the capabilities and the limitations of the current implementation and briefly describe the enhancements planned for the near future.

  13. [Normal aging and cognition].

    PubMed

    Ska, Bernadette; Joanette, Yves

    2006-03-01

    It is now well documented that normal aging modifies the cognitive functioning and most observations suggest that cognition evolves in the direction of deterioration. The more frequently impaired functions are memory, attention and visual-spatial abilities. On the other hand, some abilities seem to increase, such as vocabulary. Considering the aging effect on cognition, questions remain regarding directionality, universality and reversibility. A great variability in aged related impacts is observed among subjects and among cognitive domains. Some individuals evolved more rapidly than others. Some cognitive functions are more affected by aging than others. General and specific factors are hypothesized to explain the aged related cognitive decline. Among them, educational level, health, cognitive style, life style, personality, are likely to modulate the aged related cognitive evolution by influencing attentional resources and cerebral plasticity. Cognitive resources are essential to develop adaptative strategies. During the life span, resources are activated and increased by learning and training. Considering the role of cognitive resources, successful aging is dependent on several conditions : absence of disease leading to a loss of autonomy, maintenance of cognitive and physical activities, and active and social engaged lifestyle. PMID:16527210

  14. The normal antireflux mechanism.

    PubMed

    Paterson, W G

    2001-08-01

    The normal antireflux mechanism consists of several components, any one of which may malfunction and render an individual prone to the development of GERD. The LES is clearly the most important component because gastroesophageal reflux almost always occurs when the sphincter pressure equals that of the stomach. Usually, an LES pressure of just 2 to 3 mm Hg above intragastric pressure is sufficient to prevent reflux. Other factors certainly play significant ancillary roles in preventing reflux. In the absence of a hiatal hernia, the crural fibers of the diaphragm serve as an "extrinsic" sphincter. Furthermore, the unique anatomy of the proximal stomach (e.g., the angle of His, mucosal flap valve, posterolateral location of the fundus) serves to keep gastric contents away from the gastroesophageal junction, making it less likely for reflux to occur when the LES relaxes. When a hiatal hernia is present, these factors are lost, and the hernia sac provides a reservoir for gastric juices with ready access to the LES. Finally, some degree of reflux occurs in all individuals, but esophageal clearance and acid neutralization provide an important last line of defense.

  15. Institutionalizing Normal: Rethinking Composition's Precedence in Normal Schools

    ERIC Educational Resources Information Center

    Skinnell, Ryan

    2013-01-01

    Composition historians have recently worked to recover histories of composition in normal schools. This essay argues, however, that historians have inadvertently misconstrued the role of normal schools in American education by inaccurately comparing rhetorical education in normal schools to rhetorical education in colleges and universities.…

  16. New Modes of Knowing.

    ERIC Educational Resources Information Center

    Samples, Bob

    1979-01-01

    Recounts the experiences of an education expert who learned from his Navajo Indian students that there are many modes of learning. Identifies the dominant modes as symbolic/abstract, visual, kinesthetic/integrative, and auditory; argues for the value of each. (First part of a two-part article.) (FL)

  17. Tearing Modes in Tokamaks

    SciTech Connect

    White, R. B.

    2008-05-14

    This lecture gives a basic introduction to magnetic pound elds, magnetic surface destruction, toroidal equilibrium and tearing modes in a tokamak, including the linear and nonlinear development of these modes and their modi pound cation by current drive and bootstrap current, and sawtooth oscillations and disruptions.

  18. Mode decomposition evolution equations

    PubMed Central

    Wang, Yang; Wei, Guo-Wei; Yang, Siyang

    2011-01-01

    Partial differential equation (PDE) based methods have become some of the most powerful tools for exploring the fundamental problems in signal processing, image processing, computer vision, machine vision and artificial intelligence in the past two decades. The advantages of PDE based approaches are that they can be made fully automatic, robust for the analysis of images, videos and high dimensional data. A fundamental question is whether one can use PDEs to perform all the basic tasks in the image processing. If one can devise PDEs to perform full-scale mode decomposition for signals and images, the modes thus generated would be very useful for secondary processing to meet the needs in various types of signal and image processing. Despite of great progress in PDE based image analysis in the past two decades, the basic roles of PDEs in image/signal analysis are only limited to PDE based low-pass filters, and their applications to noise removal, edge detection, segmentation, etc. At present, it is not clear how to construct PDE based methods for full-scale mode decomposition. The above-mentioned limitation of most current PDE based image/signal processing methods is addressed in the proposed work, in which we introduce a family of mode decomposition evolution equations (MoDEEs) for a vast variety of applications. The MoDEEs are constructed as an extension of a PDE based high-pass filter (Europhys. Lett., 59(6): 814, 2002) by using arbitrarily high order PDE based low-pass filters introduced by Wei (IEEE Signal Process. Lett., 6(7): 165, 1999). The use of arbitrarily high order PDEs is essential to the frequency localization in the mode decomposition. Similar to the wavelet transform, the present MoDEEs have a controllable time-frequency localization and allow a perfect reconstruction of the original function. Therefore, the MoDEE operation is also called a PDE transform. However, modes generated from the present approach are in the spatial or time domain and can be

  19. Zero-mode waveguides

    DOEpatents

    Levene, Michael J.; Korlach, Jonas; Turner, Stephen W.; Craighead, Harold G.; Webb, Watt W.

    2007-02-20

    The present invention is directed to a method and an apparatus for analysis of an analyte. The method involves providing a zero-mode waveguide which includes a cladding surrounding a core where the cladding is configured to preclude propagation of electromagnetic energy of a frequency less than a cutoff frequency longitudinally through the core of the zero-mode waveguide. The analyte is positioned in the core of the zero-mode waveguide and is then subjected, in the core of the zero-mode waveguide, to activating electromagnetic radiation of a frequency less than the cut-off frequency under conditions effective to permit analysis of the analyte in an effective observation volume which is more compact than if the analysis were carried out in the absence of the zero-mode waveguide.

  20. Excursions through KK modes

    NASA Astrophysics Data System (ADS)

    Furuuchi, Kazuyuki

    2016-07-01

    In this article we study Kaluza-Klein (KK) dimensional reduction of massive Abelian gauge theories with charged matter fields on a circle. Since local gauge transformations change position dependence of the charged fields, the decomposition of the charged matter fields into KK modes is gauge dependent. While whole KK mass spectrum is independent of the gauge choice, the mode number depends on the gauge. The masses of the KK modes also depend on the field value of the zero-mode of the extra dimensional component of the gauge field. In particular, one of the KK modes in the KK tower of each massless 5D charged field becomes massless at particular values of the extra-dimensional component of the gauge field. When the extra-dimensional component of the gauge field is identified with the inflaton, this structure leads to recursive cosmological particle productions.

  1. Cosmological dynamics with propagating Lorentz connection modes of spin zero

    SciTech Connect

    Chen, Hsin; Ho, Fei-Hung; Nester, James M.; Wang, Chih-Hung; Yo, Hwei-Jang E-mail: 93242010@cc.ncu.edu.tw E-mail: chwang@phy.ncu.edu.tw

    2009-10-01

    The Poincaré gauge theory of gravity has a Lorentz connection with both torsion and curvature. For this theory two good propagating connection modes, carrying spin-0{sup +} and spin-0{sup −}, have been found. The possible effects of the spin-0{sup +} mode in cosmology were investigated in a previous work by our group; there it was found that the 0{sup +} mode could account for the presently accelerating universe. Here, we extend the analysis to also include the spin-0{sup −} mode. The resulting cosmological model has three degrees of freedom. We present both the Lagrangian and Hamiltonian form of the dynamic equations for this model, find the late-time normal modes, and present some numerical evolution cases. In the late time asymptotic regime the two dynamic modes decouple, and the acceleration of the Universe oscillates due to the spin-0{sup +} mode.

  2. Robust fiber optic flexure sensor exploiting mode coupling in few-mode fiber

    NASA Astrophysics Data System (ADS)

    Nelsen, Bryan; Rudek, Florian; Taudt, Christopher; Baselt, Tobias; Hartmann, Peter

    2015-05-01

    Few-mode fiber (FMF) has become very popular for use in multiplexing telecommunications data over fiber optics. The simplicity of producing FMF and the relative robustness of the optical modes, coupled with the simplicity of reading out the information make this fiber a natural choice for communications. However, little work has been done to take advantage of this type of fiber for sensors. Here, we demonstrate the feasibility of using FMF properties as a mechanism for detecting flexure by exploiting mode coupling between modes when the cylindrical symmetry of the fiber is perturbed. The theoretical calculations shown here are used to understand the coupling between the lowest order linearly polarized mode (LP01) and the next higher mode (LP11x or LP11y) under the action of bending. Twisting is also evaluated as a means to detect flexure and was determined to be the most reliable and effective method when observing the LP21 mode. Experimental results of twisted fiber and observations of the LP21 mode are presented here. These types of fiber flexure sensors are practical in high voltage, high magnetic field, or high temperature medical or industrial environments where typical electronic flexure sensors would normally fail. Other types of flexure measurement systems that utilize fiber, such as Rayleigh back-scattering [1], are complicated and expensive and often provide a higher-than necessary sensitivity for the task at hand.

  3. Onset and Saturation of a Non-resonant Internal Mode in NSTX and Implications For AT Modes in ITER

    SciTech Connect

    J.A. Breslau, M.S. Chance, J. Chen, G.Y. Fu, S,. Gerhardt, N. Gorelenkov, S.C. Jardin and J. Manickam

    2011-08-01

    Motivated by experimental observations of apparently triggerless tearing modes, we have performed linear and nonlinear MHD analysis showing that a non-resonant mode with toroidal mode number n = 1 can develop in the National Spherical Torus eXperiment (NSTX) at moderate normalized βN when the shear is low and the central safety factor q0 is close to but greater than one. This mode, which is related to previously identified ‘infernal’ modes, will saturate and persist, and can develop poloidal mode number m = 2 magnetic islands in agreement with experiments. We have also extended this analysis by performing a free-boundary transport simulation of an entire discharge and showing that, with reasonable assumptions, we can predict the time of mode onset. __________________________________________________

  4. Spin waves in ferromagnetic insulators coupled via a normal metal

    NASA Astrophysics Data System (ADS)

    Skarsvâg, Hans; Kapelrud, André; Brataas, Arne

    2014-09-01

    Herein, we study spin-wave dispersion and dissipation in a ferromagnetic insulator-normal metal-ferromagnetic insulator system. Long-range dynamic coupling because of spin pumping and spin transfer lead to collective magnetic excitations in the two thin-film ferromagnets. In addition, the dynamic dipolar field contributes to the interlayer coupling. By solving the Landau-Lifshitz-Gilbert-Slonczewski equation for macrospin excitations and the exchange-dipole volume as well as surface spin waves, we compute the effect of the dynamic coupling on the resonance frequencies and linewidths of the various modes. The long-wavelength modes may couple acoustically or optically. In the absence of spin-memory loss in the normal metal, the spin-pumping-induced Gilbert damping enhancement of the acoustic mode vanishes, whereas the optical mode acquires a significant Gilbert damping enhancement, comparable to that of a system attached to a perfect spin sink. The dynamic coupling is reduced for short-wavelength spin waves, and there is no synchronization. For intermediate wavelengths, the coupling can be increased by the dipolar field such that the modes in the two ferromagnetic insulators can couple despite possible small frequency asymmetries. The surface waves induced by an easy-axis surface anisotropy exhibit much greater Gilbert damping enhancement. These modes also may acoustically or optically couple, but they are unaffected by thickness asymmetries.

  5. WMAP normalization of inflationary cosmologies

    SciTech Connect

    Liddle, Andrew R.; Parkinson, David; Mukherjee, Pia; Leach, Samuel M.

    2006-10-15

    We use the three-year WMAP observations to determine the normalization of the matter power spectrum in inflationary cosmologies. In this context, the quantity of interest is not the normalization marginalized over all parameters, but rather the normalization as a function of the inflationary parameters n{sub S} and r with marginalization over the remaining cosmological parameters. We compute this normalization and provide an accurate fitting function. The statistical uncertainty in the normalization is 3%, roughly half that achieved by COBE. We use the k-l relation for the standard cosmological model to identify the pivot scale for the WMAP normalization. We also quote the inflationary energy scale corresponding to the WMAP normalization.

  6. Mode couplings and resonance instabilities in finite dust chains.

    PubMed

    Qiao, Ke; Kong, Jie; Matthews, Lorin S; Hyde, Truell W

    2015-05-01

    Employing a numerical simulation, the normal modes are investigated for finite, one-dimensional horizontal dust chains in complex plasma. Mode couplings induced by the ion flow within the sheath are identified in the mode spectra and the coupling rules are determined. Two types of resonance-induced instabilities are observed, one bidirectional and one unidirectional. Bidirectional instability is found to cause melting of the chain with the melting proceeding via a two-step process which obeys the Lindemann criterion. The relationship between the normal mode spectra observed in finite systems and the wave dispersion relations seen in larger systems was also examined using a dust chain model. For this case, the dispersion relation was obtained through multiplication of the mode spectra matrix by a transition matrix. The resulting dispersion relations exhibit both the general features observed in larger crystals as well as several characteristics unique to finite systems, such as discontinuities and strong energy-density fluctuations. PMID:26066266

  7. Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy† †Electronic supplementary information (ESI) available: Description and animations of the vibrational normal modes of HBC and HBC-Cl discussed in the text. See DOI: 10.1039/c5cp07755a Click here for additional data file. Click here for additional data file.

    PubMed Central

    Maghsoumi, Ali; Narita, Akimitsu; Dong, Renhao; Feng, Xinliang; Castiglioni, Chiara

    2016-01-01

    We investigate the molecular structure and vibrational properties of perchlorinated hexa-peri-hexabenzocoronene (HBC-Cl) by density functional theory (DFT) calculations and IR and Raman spectroscopy, in comparison to the parent HBC. The theoretical and experimental IR and Raman spectra demonstrated very good agreement, elucidating a number of vibrational modes corresponding to the observed peaks. Compared with the parent HBC, the edge chlorination significantly alters the planarity of the molecule. Nevertheless, the results indicated that such structural distortion does not significantly impair the π-conjugation of such polycyclic aromatic hydrocarbons. PMID:26912311

  8. The use of normal forms for analysing nonlinear mechanical vibrations

    PubMed Central

    Neild, Simon A.; Champneys, Alan R.; Wagg, David J.; Hill, Thomas L.; Cammarano, Andrea

    2015-01-01

    A historical introduction is given of the theory of normal forms for simplifying nonlinear dynamical systems close to resonances or bifurcation points. The specific focus is on mechanical vibration problems, described by finite degree-of-freedom second-order-in-time differential equations. A recent variant of the normal form method, that respects the specific structure of such models, is recalled. It is shown how this method can be placed within the context of the general theory of normal forms provided the damping and forcing terms are treated as unfolding parameters. The approach is contrasted to the alternative theory of nonlinear normal modes (NNMs) which is argued to be problematic in the presence of damping. The efficacy of the normal form method is illustrated on a model of the vibration of a taut cable, which is geometrically nonlinear. It is shown how the method is able to accurately predict NNM shapes and their bifurcations. PMID:26303917

  9. The electron geodesic acoustic mode

    SciTech Connect

    Chakrabarti, N.; Kaw, P. K.

    2012-09-15

    In this report, a novel new mode, named the electron geodesic acoustic mode, is presented. This mode can occur in toroidal plasmas like the conventional geodesic acoustic mode (GAM). The frequency of this new mode is much larger than that of the conventional GAM by a factor equal to the square root of the ion to electron mass ratio.

  10. Supersymmetric mode converters

    NASA Astrophysics Data System (ADS)

    Heinrich, Matthias; Miri, Mohammad-Ali; Stützer, Simon; Nolte, Stefan; Szameit, Alexander; Christodoulides, Demetrios N.

    2015-08-01

    In recent years, the ever-increasing demand for high-capacity transmission systems has driven remarkable advances in technologies that encode information on an optical signal. Mode-division multiplexing makes use of individual modes supported by an optical waveguide as mutually orthogonal channels. The key requirement in this approach is the capability to selectively populate and extract specific modes. Optical supersymmetry (SUSY) has recently been proposed as a particularly elegant way to resolve this design challenge in a manner that is inherently scalable, and at the same time maintains compatibility with existing multiplexing strategies. Supersymmetric partners of multimode waveguides are characterized by the fact that they share all of their effective indices with the original waveguide. The crucial exception is the fundamental mode, which is absent from the spectrum of the partner waveguide. Here, we demonstrate experimentally how this global phase-matching property can be exploited for efficient mode conversion. Multimode structures and their superpartners are experimentally realized in coupled networks of femtosecond laser-written waveguides, and the corresponding light dynamics are directly observed by means of fluorescence microscopy. We show that SUSY transformations can readily facilitate the removal of the fundamental mode from multimode optical structures. In turn, hierarchical sequences of such SUSY partners naturally implement the conversion between modes of adjacent order. Our experiments illustrate just one of the many possibilities of how SUSY may serve as a building block for integrated mode-division multiplexing arrangements. Supersymmetric notions may enrich and expand integrated photonics by versatile optical components and desirable, yet previously unattainable, functionalities.

  11. Mode Gaussian beam tracing

    NASA Astrophysics Data System (ADS)

    Trofimov, M. Yu.; Zakharenko, A. D.; Kozitskiy, S. B.

    2016-10-01

    A mode parabolic equation in the ray centered coordinates for 3D underwater sound propagation is developed. The Gaussian beam tracing in this case is constructed. The test calculations are carried out for the ASA wedge benchmark and proved an excellent agreement with the source images method in the case of cross-slope propagation. But in the cases of wave propagation at some angles to the cross-slope direction an account of mode interaction becomes necessary.

  12. Quantum dynamics of two-optical modes and a single mechanical mode optomechanical system: Selective energy exchange

    NASA Astrophysics Data System (ADS)

    Aggarwal, Neha; Bhattacherjee, Aranya B.

    2014-01-01

    We study the quantum dynamics of an optomechanical setup comprising two optical modes and one mechanical mode. We show that the same system can undergo a dynamical phase transition analogous to Dicke-Hepp-Lieb superradiant type phase transition. We found that the coupling between the momentum quadratures of the two optical fields gives rise to a new dynamical critical point. We show that selective energy exchange between any two modes is possible by coherent control of the coupling parameters. In addition we also demonstrate the occurrence of normal mode splitting (NMS) in the mechanical displacement spectrum.

  13. Mode coupling and resonance instabilities in quasi-two-dimensional dust clusters in complex plasmas

    NASA Astrophysics Data System (ADS)

    Qiao, Ke; Kong, Jie; Carmona-Reyes, Jorge; Matthews, Lorin S.; Hyde, Truell W.

    2014-09-01

    Small quasi-two-dimensional dust clusters consisting of three to eleven particles are formed in an argon plasma under varying rf power. Their normal modes are investigated through their mode spectra obtained from tracking the particles' thermal motion. Detailed coupling patterns between their horizontal and vertical modes are detected for particle numbers up to 7 and discrete instabilities are found for dust clusters with particle number ⩾9, as predicted in previous theory on ion-flow induced mode coupling in small clusters. The instabilities are proven to be induced by resonance between coupled horizontal and vertical normal modes.

  14. Ductile fracture in HY100 steel under mixed mode I/mode II loading

    SciTech Connect

    Bhattacharjee, D. . Dept. of Materials Science and Metallurgy); Knott, J.F. . School of Metallurgy and Materials)

    1994-05-01

    A number of criteria have been proposed which predict the direction of cracking under mixed Mode 1/Mode 2 loading. All have been evaluated for brittle materials, in which a crack subjected to tension and shear propagates normal to the maximum tensile stress (i.e. fracture is of the Mode 1 type). In a ductile material, however, a notch subjected to mixed Mode 1/Mode 2 loading may initiate a crack in the direction of maximum shear. This paper shows that the profile of the notch tip changes with increasing mixed mode load in such a way that one side of the tip blunts while the other sharpens. Various specimens, subjected to the same mixed mode ratio, were unloaded from different points on the load-displacement curves to study the change in notch-tip profile. Studies under the Scanning Electron Microscope (SEM) have shown that cracks initiate at the sharpened end, along a microscopic shear band. Using a dislocation pile-up model for decohesion of the carbide-matrix interface, a micromechanical model has been proposed for crack initiation in the shear band. It is shown that a theoretical prediction of the shear strain required for decohesion gives a result that is, of magnitude, similar to that of the shear strain at crack initiation measured in the experiments.

  15. Unidirectional dissipative soliton operation in an all-normal-dispersion Yb-doped fiber laser without an isolator.

    PubMed

    Li, Daojing; Shen, Deyuan; Li, Lei; Chen, Hao; Tang, Dingyuan; Zhao, Luming

    2015-09-10

    We demonstrate self-started unidirectional dissipative soliton operation and noise-like pulse operation in an all-normal-dispersion bidirectional Yb-doped fiber laser mode-locked by nonlinear polarization rotation. The laser works unidirectionally once mode-locking is achieved due to the cavity directional nonlinearity asymmetry along with the nonlinear polarization rotation mode-locking mechanism. PMID:26368963

  16. Normalizing Catastrophe: An Educational Response

    ERIC Educational Resources Information Center

    Jickling, Bob

    2013-01-01

    Processes of normalizing assumptions and values have been the subjects of theoretical framing and critique for several decades now. Critique has often been tied to issues of environmental sustainability and social justice. Now, in an era of global warming, there is a rising concern that the results of normalizing of present values could be…

  17. Rational Normalization of Concentration Measures.

    ERIC Educational Resources Information Center

    Bonckaert, P.; Egghe, L.

    1991-01-01

    Discusses normalization features of good concentration measures and extends the range of values of concentration measures that are population-size-independent. Rational normalization is described, and mathematical formulas for the coefficient of variation, Pratt's measure, the Gini index, Theil's measure, and Atkinson's indices are explained. (14…

  18. Managing incontinence: women's normalizing strategies.

    PubMed

    Skoner, M M; Haylor, M J

    1993-01-01

    Women's strategies for managing urinary incontinence were examined in a grounded-theory study. The women's basic social concern was dealing with incontinence in a manner that enabled them to feel normal. Feeling normal meant being able to do what they wanted to do and needed to do to have a normal life-style as they perceived it. This goal was accomplished by normalizing incontinence and its management. Normalization was achieved by directing its course through self-management, accounting for it in terms of personal history and life experiences, and delaying medical counsel. These strategies are described. The findings provide fresh insights about women's response to incontinence and their practice of self-managing its consequences. PMID:8138472

  19. Competing stability modes in vortex structure formation

    NASA Astrophysics Data System (ADS)

    Garrett, Stephen; Gostelow, J. Paul; Rona, Aldo; McMullan, W. Andrew

    2015-11-01

    Nose cones and turbine blades have rotating components and represent very practical geometries for which the behavior of vortex structures is not completely understood. These two different physical cases demonstrate a common theme of competition between mode and vortex types. The literature concerning boundary-layer transition over rotating cones presents clear evidence of an alternative instability mode leading to counter-rotating vortex pairs, consistent with a centrifugal instability. This is in contrast to co-rotating vortices present over rotating disks that arise from crossflow effects. It is demonstrated analytically that this mode competes with the crossflow mode and is dominant only over slender cones. Predictions are aligned with experimental measurements over slender cones. Concurrent experimental work on the flow over swept cylinders shows that organized fine-scale streamwise vorticity occurs more frequently on convex surfaces than is appreciated. The conventional view of purely two-dimensional laminar boundary layers following blunt leading edges is not realistic and such boundary layers need to be treated three-dimensionally, particularly when sweep is present. The vortical structures are counter-rotating for normal cylinders and co-rotating under high sweep conditions. Crossflow instabilities may have a major role to play in the transition process but the streamline curvature mode is still present, and seemingly unchanged, when the boundary layer becomes turbulent.

  20. Three distinct reversing modes in the geodynamo

    NASA Astrophysics Data System (ADS)

    Gallet, Y.; Pavlov, V. E.

    2016-03-01

    The data that describe the long-term reversing behavior of the geodynamo show strong and sudden changes in magnetic reversal frequency. This concerns both the onset and the end of superchrons and most probably the occurrence of episodes characterized by extreme geomagnetic reversal frequency (>10-15 rev./Myr). To account for the complexity observed in geomagnetic reversal frequency evolution, we propose a simple scenario in which the geodynamo operates in three distinct reversing modes: i—a "normal" reversing mode generating geomagnetic polarity reversals according to a stationary random process, with on average a reversal rate of ˜3 rev./Myr; ii—a non-reversing "superchron" mode characterizing long time intervals without reversal; iii—a hyper-active reversing mode characterized by an extreme geomagnetic reversal frequency. The transitions between the different reversing modes would be sudden, i.e., on the Myr time scale. Following previous studies, we suggest that in the past, the occurrence of these transitions has been modulated by thermal conditions at the core-mantle boundary governed by mantle dynamics. It might also be possible that they were more frequent during the Precambrian, before the nucleation of the inner core, because of a stronger influence on geodynamo activity of the thermal conditions at the core-mantle boundary.

  1. Mode 2 fracture mechanics

    NASA Technical Reports Server (NTRS)

    Buzzard, Robert J.; Ghosn, Louis

    1988-01-01

    Current development of high-performance rolling element bearings for aircraft engines (up to 3 million DN, where DN is the product of shaft diameter in millimeters and speed in revolutions per minute) has aroused concern about fatigue crack growth in the inner bearing race that leads to catastrophic failure of the bearing and the engine. A failure sequence was postulated by Srawley, and an analytical program was undertaken to simulate fatigue crack propagation in the inner raceway of such a bearing. A fatigue specimen was developed at NASA by which fatigue data may be obtained relative to the cracking problems. The specimen may be used to obtain either mode 2 data alone or a combination of mixed-mode (1 and 2) data as well and was calibrated in this regard. Mixed-mode fracture data for M-50 bearing steel are presented, and a method for performing reversed-loading tests is described.

  2. Violin plate modes.

    PubMed

    Gough, Colin

    2015-01-01

    As the first step toward developing a generic model for the acoustically radiating vibrational modes of the violin and related instruments, the modes of both freely supported and edge-constrained top and back plates have been investigated as functions of shape, arching height, elastic anisotropy, the f-holes and associated island area, thickness graduations, and the additional boundary constraints of the ribs, soundpost, and bass-bar present in the assembled instrument. Comsol shell structure finite element software has been used as a quasi-experimental tool, with physical and geometric properties varied smoothly, often over several orders of magnitude, allowing the development of the plate modes to be followed continuously from those of an initially square plate to those of doubly-arched, guitar-shaped, orthotropic plates and their dependence on all the above factors. PMID:25618046

  3. Violin plate modes.

    PubMed

    Gough, Colin

    2015-01-01

    As the first step toward developing a generic model for the acoustically radiating vibrational modes of the violin and related instruments, the modes of both freely supported and edge-constrained top and back plates have been investigated as functions of shape, arching height, elastic anisotropy, the f-holes and associated island area, thickness graduations, and the additional boundary constraints of the ribs, soundpost, and bass-bar present in the assembled instrument. Comsol shell structure finite element software has been used as a quasi-experimental tool, with physical and geometric properties varied smoothly, often over several orders of magnitude, allowing the development of the plate modes to be followed continuously from those of an initially square plate to those of doubly-arched, guitar-shaped, orthotropic plates and their dependence on all the above factors.

  4. Whispering Bloch modes

    PubMed Central

    Craster, R. V.

    2016-01-01

    We investigate eigenvalue problems for the planar Helmholtz equation in open systems with a high order of rotational symmetry. The resulting solutions have similarities with the whispering gallery modes exploited in photonic micro-resonators and elsewhere, but unlike these do not necessarily require a surrounding material boundary, with confinement instead resulting from the geometry of a series of inclusions arranged in a ring. The corresponding fields exhibit angular quasi-periodicity reminiscent of Bloch waves, and hence we refer to them as whispering Bloch modes (WBMs). We show that if the geometry of the system is slightly perturbed such that the rotational symmetry is broken, modes with asymmetric field patterns can be observed, resulting in field enhancement and other potentially desirable effects. We investigate the WBMs of two specific geometries first using expansion methods and then by applying a two-scale asymptotic scheme. PMID:27493564

  5. Infernal Fishbone Mode

    SciTech Connect

    Ya.I. Kolesnichenko; V.S. Marchenko; R.B. White

    2003-02-11

    A new kind of fishbone instability associated with circulating energetic ions is predicted. The considered instability is essentially the energetic particle mode; it is characterized by m/n not equal to 1 (m and n are the poloidal and toroidal mode numbers, respectively). The mode is localized inside the flux surface where the safety factor (q) is q* = m/n, its amplitude being maximum near q*. The instability arises in plasmas with small shear inside the q* surface and q(0) > 1. A possibility to explain recent experimental observations of the m = 2 fishbone oscillations accompanied by strong changes of the neutron emission during tangential neutral-beam injection in the National Spherical Torus Experiment [M. Ono, et al., Nucl. Fusion 40 (2000) 557] is shown.

  6. Should Radial Modes Always Be Regarded as p-Modes?

    NASA Astrophysics Data System (ADS)

    Takata, M.

    2013-12-01

    As standard textbooks of stellar oscillations say, the only restoring force of radial modes in spherically symmetric stars is the pressure gradient, whereas the buoyancy force does not operate because no horizontal inhomogeneity is generated by radial oscillations. This is the physical reason why all radial modes should be classified as p-modes. In this presentation, however, we numerically demonstrate that unstable (adiabatic) radial modes should not be regraded as p-modes, because they are closely related to f-modes or g-modes of nonradial oscillations.

  7. Multi-mode horn

    NASA Technical Reports Server (NTRS)

    Neilson, Jeffrey M. (Inventor)

    2002-01-01

    A horn has an input aperture and an output aperture, and comprises a conductive inner surface formed by rotating a curve about a central axis. The curve comprises a first arc having an input aperture end and a transition end, and a second arc having a transition end and an output aperture end. When rotated about the central axis, the first arc input aperture end forms an input aperture, and the second arc output aperture end forms an output aperture. The curve is then optimized to provide a mode conversion which maximizes the power transfer of input energy to the Gaussian mode at the output aperture.

  8. The Middeck 0-gravity Dynamics Experiment (MODE)

    NASA Technical Reports Server (NTRS)

    Crawley, Edward F.; Deluis, Javier

    1992-01-01

    Viewgraphs on the middeck 0-gravity dynamics experiment (MODE) are presented. Topics covered include: MODE flight hardware elements; MODE science objectives; MODE team; flight operations; and summary.

  9. Nonlinear modes of clarinet-like musical instruments

    NASA Astrophysics Data System (ADS)

    Noreland, Daniel; Bellizzi, Sergio; Vergez, Christophe; Bouc, Robert

    2009-07-01

    The concept of nonlinear modes is applied in order to analyze the behavior of a model of woodwind reed instruments. Using a modal expansion of the impedance of the instrument, and by projecting the equation for the acoustic pressure on the normal modes of the air column, a system of second-order ordinary differential equations is obtained. The equations are coupled through the nonlinear relation describing the volume flow of air through the reed channel in response to the pressure difference across the reed. The system is treated using an amplitude-phase formulation for nonlinear modes, where the frequency and damping functions, as well as the invariant manifolds in the phase space, are unknowns to be determined. The formulation gives, without explicit integration of the underlying ordinary differential equation, access to the transient, the limit cycle, its period and stability. The process is illustrated for a model reduced to three normal modes of the air column.

  10. Cladding-mode obtained by core-offset structure and applied in fiber Bragg grating sensor

    NASA Astrophysics Data System (ADS)

    Zhang, Xinpu; Peng, Wei; Liu, Yun; Li, Hong; Jing, Zhenguo; Yu, Qi; Zhou, Xinlei; Yao, Wenjuan; Wang, Yanjie; Liang, Yuzhang

    2011-12-01

    Comparing to core-modes of optical fibers, some cladding-modes are more sensitive to the surroundings which are very valuable to sensing application; recently, a novel type of FBG sensor with core-offset structure attracts more and more interests. Normally, the forward core-mode is not only reflected and coupled to the backward core mode by the Fiber Bragg Grating in the step-type photosensitive single mode fiber, but also coupled to the backward cladding-modes and the radiation modes, eventually they will leak or be absorbed by the high refraction index coating layer. These backward cladding-modes can also be used for sensing analysis. In this paper, we propose and develop a core-offset structure to obtain the backward core-mode and backward cladding-modes by using the wavelength shift of the backward core-mode and the power of the backward cladding-modes in Fiber Bragg Grating sensor, and the power of the backward cladding-modes are independent from temperature variation. We develop a mode coupling sensor model between the forward core-mode and the backward cladding-modes, and demonstrate two coupling methods in the core-offset structure experimentally. The sensor is fabricated and demonstrated for refractive index monitoring. Some specific works are under investigation now, more analysis and fabrication will be done to improve this cladding-mode based sensor design for applicable sensing technology.

  11. Thermodynamics of Radiation Modes

    ERIC Educational Resources Information Center

    Pina, Eduardo; de la Selva, Sara Maria Teresa

    2010-01-01

    We study the equilibrium thermodynamics of the electromagnetic radiation in a cavity of a given volume and temperature. We found three levels of description, the thermodynamics of one mode, the thermodynamics of the distribution of frequencies in a band by summing over the frequencies in it and the global thermodynamics by summing over all the…

  12. Synthesize Modes and Correlate

    2005-10-01

    SMAC is an automated experimental modal parameter extraction package which determines the natural frequencies of vibration, viscous damping ratios and mode shapes from experimental accelerance frequency response functions (FRFs). It is written in the MATLAB interpretive matrix language and has a graphical user interface.

  13. Mode conversion in ITER

    NASA Astrophysics Data System (ADS)

    Jaeger, E. F.; Berry, L. A.; Myra, J. R.

    2006-10-01

    Fast magnetosonic waves in the ion cyclotron range of frequencies (ICRF) can convert to much shorter wavelength modes such as ion Bernstein waves (IBW) and ion cyclotron waves (ICW) [1]. These modes are potentially useful for plasma control through the generation of localized currents and sheared flows. As part of the SciDAC Center for Simulation of Wave-Plasma Interactions project, the AORSA global-wave solver [2] has been ported to the new, dual-core Cray XT-3 (Jaguar) at ORNL where it demonstrates excellent scaling with the number of processors. Preliminary calculations using 4096 processors have allowed the first full-wave simulations of mode conversion in ITER. Mode conversion from the fast wave to the ICW is observed in mixtures of deuterium, tritium and helium3 at 53 MHz. The resulting flow velocity and electric field shear will be calculated. [1] F.W. Perkins, Nucl. Fusion 17, 1197 (1977). [2] E.F. Jaeger, L.A. Berry, J.R. Myra, et al., Phys. Rev. Lett. 90, 195001-1 (2003).

  14. Study Mode Negotiation.

    ERIC Educational Resources Information Center

    Vasan, Mani Le; Sargunan, Rajeswary

    This paper outlines a model of study mode negotiation between clients and English Language Training providers that has been developed at the University of Malaya, specifically related to English language writing skills as taught to corporate clients. Negotiation is used to reach decisions concerning the goals and methodology of learning to ensure…

  15. Modes of Communication

    ERIC Educational Resources Information Center

    Dewatripont, Mathias; Tirole, Jean

    2005-01-01

    The paper develops a theory of costly communication in which the sender's and receiver's motivations and abilities endogenously determine the communication mode and the transfer of knowledge. Communication is modeled as a problem of moral hazard in teams, in which the sender and receiver select persuasion and message elaboration efforts. The model…

  16. Theories and Modes

    ERIC Educational Resources Information Center

    Apsche, Jack A.

    2005-01-01

    In his work on the Theory of Modes, Beck (1996) suggested that there were flaws with his cognitive theory. He suggested that though there are shortcomings to his cognitive theory, there were not similar shortcomings to the practice of Cognitive Therapy. The author suggests that if there are shortcomings to cognitive theory the same shortcomings…

  17. Normal, nearsightedness, and farsightedness (image)

    MedlinePlus

    ... it. A person with normal vision can see objects clearly near and faraway. Nearsightedness results in blurred ... or contact lenses. A nearsighted person sees near objects clearly, while objects in the distance are blurred. ...

  18. COBE DMR-normalized open inflation cold dark matter cosmogony

    NASA Technical Reports Server (NTRS)

    Gorski, Krzysztof M.; Ratra, Bharat; Sugiyama, Naoshi; Banday, Anthony J.

    1995-01-01

    A cut-sky orthogonal mode analysis of the 2 year COBE DMR 53 and 90 GHz sky maps (in Galactic coordinates) is used to determine the normalization of an open inflation model based on the cold dark matter (CDM) scenario. The normalized model is compared to measures of large-scale structure in the universe. Although the DMR data alone does not provide sufficient discriminative power to prefer a particular value of the mass density parameter, the open model appears to be reasonably consistent with observations when Omega(sub 0) is approximately 0.3-0.4 and merits further study.

  19. High Power Tests of Normal Conducting Single-Cell Structures

    SciTech Connect

    Dolgashev, V.A.; Tantawi, S.G.; Nantista, C.D.; Higashi, Y.; Higo, T.; /KEK, Tsukuba

    2007-11-07

    We report the results of the first high power tests of single-cell traveling-wave and standing-wave structures. These tests are part of an experimental and theoretical study of rf breakdown in normal conducting structures at 11.4 GHz. The goal of this study is to determine the gradient potential of normal-conducting rf-powered particle beam accelerators. The test setup consists of reusable mode converters and short test structures and is powered by SLAC's XL-4 klystron. This setup was created for economical testing of different cell geometries, cell materials and preparation techniques with short turn-around time. The mode launchers and structures were manufactured at SLAC and KEK and tested in the SLAC Klystron Test Lab.

  20. Characterization of Ventilatory Modes in Dragonfly Nymph

    NASA Astrophysics Data System (ADS)

    Roh, Chris; Saxton-Fox, Theresa; Gharib, Morteza

    2013-11-01

    A dragonfly nymph's highly modified hindgut has multiple ventilatory modes: hyperventilation (i.e. jet propulsion), gulping ventilation (extended expiratory phase) and normal ventilation. Each mode involves dynamic manipulation of the exit diameter and pressure. To study the different fluid dynamics associated with the three modes, Anisopteran larvae of the family Aeshnidae were tethered onto a rod for flow visualization. The result showed distinct flow structures. The hyperventilation showed a highly turbulent and powerful jet that occurred at high frequency. The gulping ventilation produced a single vortex at a moderate frequency. The normal ventilation showed two distinct vortices, a low-Reynolds number vortex, followed by a high-Reynolds number vortex. Furthermore, a correlation of the formation of the vortices with the movement of the sternum showed that the dragonfly is actively controlling the timing and the speed of the vortices to have them at equal distance from the jet exit at the onset of inspiration. This behavior prevents inspiration of the oxygen deficient expirated water, resulting in the maximization of the oxygen intake. Supported by NSF GRFP.