• A computational investigation of a rhodium-based light-harvesting complex based on ab initio molecular dynamics simulations carried out by members of the Computational Chemistry Division is highlighted on the Cover of the latest issue of Chemical Science - the flagship journal of the Royal Society of Chemistry (RSC). (lu.se)
  • Flow-enhanced nucleation of the crystal phase under shear and uniaxial extension for a monodisperse melt of n -pentacontahectane (C 150 H 302 or C150) chains was studied by nonequilibrium molecular dynamics simulation. (aip.org)
  • Nonequilibrium molecular dynamics (NEMD) simulations have been used to examine the structure and friction of stearic acid films adsorbed on iron surfaces with nanoscale roughness. (scienomics.com)
  • Atomistic simulations have become increasingly central to many fields of science, from physics and materials science to chemistry and biology. (esi.ac.at)
  • Can we model dissociation induced by IR photons using direct molecular dynamics simulations on GPUs? (uibk.ac.at)
  • This would have not been possible without GPUs, which provided us with the computing power to cope with the large length and time scales for this type of molecular simulation. (nvidia.com)
  • Stone has developed specific algorithms and optimizations for a new breed of GPUs that are specially designed for high-throughput processing, and he is currently running two widely-used molecular dynamics packages, NAMD - Not (just) Another Molecular Dynamics program - and VMD - Visual Molecular Dynamics - on a large cluster of GPUs to conduct massively scaled molecular simulation experiments. (genomeweb.com)
  • He and his colleagues are also increasingly turning their attention to figuring out how GPUs can provide acceleration on a petascale for the simulation of molecules over extended timescales. (genomeweb.com)
  • In the past few years it has also become possible to predict highly accurate physical molecular models to complement the experimental study of biological structures. (wikipedia.org)
  • In the G178D structure, the HBC gate is slightly wider than in previous structures, and molecular dynamics (MD) simulations demonstrate rapid wetting of the G178D pore at the HBC region, followed by further expansion and K + conductance through the channel. (nature.com)
  • Aβ forms amyloid fibrils, long fibers with parallel (or anti-parallel) β-sheet structures (cross-β structure). (biorxiv.org)
  • Many problems of biomedical relevance involve very large molecular complexes, which by itself poses a computational challenge, but beyond that, large structures must be simulated on longer timescales, increasing computational demands even further," Stone says. (genomeweb.com)
  • With help of the Molecularium - a spaceship that can shrink to nanoscale sizes - the group explores the "secret worlds" and molecular structures of everyday objects including a snowflake, chewing gum, a penny, and even a human cell. (rpi.edu)
  • The simulations also allowed us to compare the simple bacterial and highly complex mammalian enzyme motions, and connect them to recently resolved cryo-EM structures. (gauss-centre.eu)
  • In various systems, ranging from solvation free energies to protein conformational transition rates, we showcase how the proposed simulation box size effect disappears with increased sampling. (elifesciences.org)
  • New models based on conformational invariants for Kuhn segments are proposed and shown to describe the simulation data more accurately than those based on conformational behavior of entire chains. (aip.org)
  • Although the short simulation timescale is unlikely to sample adequately all the conformational states, the pattern of observed motions suggests how ligand binding may correlate with larger-scale subunit motions that would connect with the transmembrane region that controls the passage of ions. (elsevierpure.com)
  • Using a series of diverse virology and computational methods, as well as molecular dynamics simulations for conformational mobility, the researchers showed that hypervariable region 1 (HVR1) acts as a "safety catch" that regulates entry. (who.int)
  • We report classical atomistic molecular dynamics simulations of four structurally diverse model asphaltenes, a model resin, and their respective mixtures in toluene or heptane under ambient conditions. (scienomics.com)
  • NMR spectroscopy or X-ray crystallography, but important width measurements at a single resonance frequency (or questions remain concerning the energetics, stability, and magnetic field strength), making it difficult to separate dynamics of this structurally diverse nucleic acid class. (lu.se)
  • Long Low-PSL Binary Codes by Multi-Thread Evolutionary Search ", In Proceedings of the IEEE 2020 Radar Conference. (usna.edu)
  • Recent developments in the field have included the generation of X-ray free electron lasers, allowing analysis of the dynamics and motion of biological molecules, and the use of structural biology in assisting synthetic biology. (wikipedia.org)
  • Dr. Gaurav Chopra and Professor Michael Levitt in the Department of Structural Biology used molecular dynamics simulations involving a state-of-the-art Quantum Mechanical Polarizable Force Field (QMPFF3) to study the hydration of buckminsterfullerene, the smallest hydrophobic nanosphere widely referred to as a buckyball or C 60 . (phys.org)
  • We are talking about 600,000- to 700,000-atom systems … Plus the process we are studying is a long time-scale process, taking tens to hundreds of microseconds at least to observe the sampling of the system that's required. (psc.edu)
  • We present results from very long (on the order of several microseconds) atomistic molecular dynamics (MD) simulations for the density, microscopic structure, conformation, and local and segmental dynamics of pure, strictly monodisperse ring and linear poly(ethylene. (scienomics.com)
  • As no experimental structure is available, we provide a model of the TMPRSS2 equilibrium structure and its fluctuations by relaxing an initial homology structure with extensive 330 microseconds of all-atom molecular dynamics (MD) and Markov modeling. (rsc.org)
  • Here we elucidate the molecular mechanism of these drugs by combining experiments and simulations. (rsc.org)
  • To obtain a molecular understanding of IDPs, a combined approach of experiments and simulations is useful. (lu.se)
  • A protein that scrambles the contents of the inner and outer surfaces of the cell membrane has an unexpected gate at its center, discovered by Weill Cornell Medical College scientists using Anton 2 supercomputer simulations at PSC. (psc.edu)
  • Anton 2 is a special-purpose supercomputer, hosted at PSC thanks to D. E. Shaw Research, that only carries out such molecular dynamics simulations. (psc.edu)
  • Although the multicore CPUs and specialty hardware found in current supercomputers offer more capacity, they don't necessarily accelerate certain jobs, especially those that run molecular dynamics code, according to Ross Walker, a research professor at the San Diego Supercomputer Center. (genomeweb.com)
  • Molecular Dynamics with Long-Range Lennard-Jones Interactions ", Energy and Fuels, Volume 33, pp 848-858. (usna.edu)
  • MD is one of the most powerful theoretical approaches to study the structure, molecular interactions and resulted dynamics in a unified framework. (nyu.edu)
  • We achieved that goal by changing the traditional way researchers algorithmically look at charges in long-range electrostatics and their interactions. (nvidia.com)
  • A periodic reaction field (PRF) method is a technique to estimate long-range interactions. (elsevierpure.com)
  • It is suggested that dynamics utilize a longer cutoff on Lennard-Jones interactions than typical solution phase simulations, and make use of anisotropic box rescaling for pressure corrections (as the system is highly non-isotropic). (ambermd.org)
  • These findings reveal the molecular mechanism of the unique NPNV selectivity of L9 and emphasize the importance of anti-homotypic affinity maturation in protective immunity against P. falciparum . (nature.com)
  • We will demonstrate the mechanism of surface tension relaxation from a non-equilibrium state in several representative cases: long-chain flexible molecules with Lennard-Jones beads connected by FENE springs and binary Lennard-Jones mixtures (Kob-Andersen model). (aps.org)
  • But thanks to the uniquely long time periods and large molecular complexes that Anton 2 can simulate, the Weill group has discovered an unforeseen additional mechanism that could provide drug targets in cancer, heart disease, stroke and blood disorders. (psc.edu)
  • The aim of the project is to identify key steps in the catalytic process during enzyme turnover, and to understand the mechanism of the long-range electrostatic coupling between sites located up to 200 Å apart. (gauss-centre.eu)
  • Elucidation of this mechanism is, however, fundamental for understanding the molecular principles that nature uses to convert energy. (gauss-centre.eu)
  • Molecular dynamics simulations were performed for highlighting the mechanism of cross resistance displayed by the Gly407Ser mutation. (cdc.gov)
  • The complex mechanism used by HCV to enter cells has long been an area of focus for both fundamental virologists and groups interested in generating vaccines. (who.int)
  • The molecular mechanism of entry remains largely undefined and presents a challenge both in the understanding of fundamental molecular aspects of HCV and in the potential design of new therapeutics beyond the current direct-acting antivirals. (who.int)
  • The investigation provides novel insight into the dynamics of an intramolecular excitation energy transfer mechanism that can be used to activate long-lived metal centered excited states of importance for emerging photocatalytic and sustainable solar energy conversion applications. (lu.se)
  • For example, a frequently noted shortcoming of molecular dynamics (MD) simulations is its dependence on the force field, that is, simplified representation of the electronic ground state potential energy. (elifesciences.org)
  • These simulation results are useful to understand the temperature dependence of diffusion coefficients, and provide a basis for the determination of diffusion coefficients at high temperatures and the modeling of thermo-oxidative degradation of polyisoprene. (pku.edu.cn)
  • This indicates that, if at all, the simulation box size only minimally affects both the thermodynamics and kinetics of the type of biomolecular systems presented in this work. (elifesciences.org)
  • Considering the stochastic nature of common sampling algorithms such as molecular dynamics simulations, biomolecular trajectories represent a multidimensional random walk of which the analysis is especially prone to suffer from sampling deficiencies ( Hess, 2002 ). (elifesciences.org)
  • Another direction in Kirmizialtin lab is to integrate computer simulations and experiments to study the complex biomolecular machinery. (nyu.edu)
  • Our research ideology is to work on theoretical models of complex fluids and use extensive computer simulations to inform and verify these models. (reading.ac.uk)
  • Using the restraints coming from experiments such as Cryo-EM, SAXS, and NMR Kirmizialtin lab is developing computational tools and methods using path sampling, metadynamics, and machine learning to help to sample conformations more effectively and guide MD simulations toward the direction where it meets with the experimental signal, providing more accurate description of physical processes and allowing atomic level visualization of the experimental data. (nyu.edu)
  • Moreover, we systematically investigate changes of dynamical behavior by varying the molecular weight of the polymers and investigate the interpretation of experimental results, in particular of nuclear magnetic resonance data. (tu-darmstadt.de)
  • Furthermore, we provide a detailed analysis on the origin of deviations between the theoretic framework of polymer dynamics and experimental results. (tu-darmstadt.de)
  • Diffusion coefficients were determined from long NVT simulation times (up to 3 or 1.5 ns) in the temperature range of 278-378 K. The diffusion coefficients calculated fromthe Einstein relationship agree well with available experimental data. (pku.edu.cn)
  • But just as it had originally been the case in other fields of synthetic chemistry, such as molecular or solid state chemistry, the outcome of such a deposition with respect to the structure of the individual molecule or the structural arrangement of many molecules is very hard to predict without prior experimental input. (degruyter.com)
  • Concurrently with the experimental work a numerical simulation was developed with which to interpret the laboratory data and to become a design tool of media processing and development. (europa.eu)
  • Quasielastic incoherent neutron scattering (QENS) is a well-suited experimental method to study protein dynamics from the picosecond to several nanoseconds and in the Ångström length-scale. (lu.se)
  • The breakdown of the Stokes-Einstein relation is found for a variety of glass formers and related to other features of the glass transition, e.g., the properties of spatially het- erogeneous dynamics. (tu-darmstadt.de)
  • The present study provides new insight into differences and similarities between a wide range of glass formers, the application of theoretic models of the glass transition, application of confinements to investigate the glass transition, methodical understanding of NMR observables, and deviations from predicted regimes in polymer dynamics. (tu-darmstadt.de)
  • There were many challenges to overcome in designing and implementing QMPFF3-based molecular dynamics simulations especially to study the behavior of water molecules next to hydrophobic surfaces at atomic detail and subpicosecond time resolution. (phys.org)
  • A simulation for a self-driving car would need high resolution 3D models of the environment and predefined behavioral rules regarding traffic signs and probabilistic behavior of other vehicles and pedestrians. (google.com)
  • The complex system needed a long time in the simulation to "settle down" before the scientists could fully sample their behavior. (psc.edu)
  • The simulations allow the research team to compare the behavior of the full virus and will help scientists determine what factors are important to the virus' structural integrity and how those factors might influence assembly of the virus inside host cells. (illinois.edu)
  • Finally, in the 21st century, electron microscopy also saw a drastic revolution with the development of more coherent electron sources, aberration correction for electron microscopes, and reconstruction software that enabled the successful implementation of high resolution cryo-electron microscopy, thereby permitting the study of individual proteins and molecular complexes in three-dimensions at angstrom resolution. (wikipedia.org)
  • The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins and other biological macro-molecules could in principle provide answers. (acm.org)
  • Molecular thermal motions play an essential role in many functionally important biochemical processes such as allosteric transitions, ion permeation through channels, or folding of proteins and nucleic acids. (nyu.edu)
  • Subsequently the latter was subdivided into solid state and molecular chemistry, while the formed spawned fields like polymer chemistry, biochemistry, or metal-organic chemistry. (degruyter.com)
  • Other divisions took their lead from the actual physical size of the material at hand, leading to a distinction between molecular, cluster, surface, or (bulk) crystal chemistry. (degruyter.com)
  • And it required a modern, scalable molecular dynamics code-NAMD, which Schulten and his team have been developing for years. (illinois.edu)
  • Simulations were performed with the NAMD 2.12b1 ( 2 ) software using the CHARMM36m force field, TIP3P waters, a time step of 2 femtoseconds, and periodic boundary conditions. (cdc.gov)
  • Scalable molecular dynamics with NAMD. (cdc.gov)
  • However, the timescale of the biological processes are orders of magnitude longer than the timescales accessible to straightforward MD Simulations. (nyu.edu)
  • Here, we investigate the effect of an orthosteric and an allosteric antagonist on CCR2 dynamics by coupling long-timescale molecular dynamics simulations with Markov-state model theory. (iasp-pain.org)
  • His research topic is ultrafast dynamics on the timescale of a phonon period in hard condensed matter. (lu.se)
  • Simulations can use just numerical data, or they can include graphical or 3D geometry data - the type and amount of data needed is dependent on the intended outcome of the simulation. (google.com)
  • 2023. Numerical simulation of an iron meteoroid entering into earth's atmosphere using DSMC and a radiation solver with comparison to ground testing data . (hlrs.de)
  • Standard analysis and linear algebra, Numerical analysis of ordinary differential equations (including the corresponding programming skills), Basic probability theory, fundamentals of the concepts of SDEs and how to develop and analyse numerical methods for their simulation. (lu.se)
  • We find that various scaling approaches, which incorporate different control parameters, e.g., temperature, volume and entropy, describe the dramatic slowdown of dynamics approaching the glass transition for an ionic liquid and four polymer systems. (tu-darmstadt.de)
  • For example, molecular dynamics (MD) is commonly used to analyze the dynamic movements of biological molecules. (wikipedia.org)
  • The DMPC 1×1 system describes the small system of 72 lipid molecules (36 lipids/leaflet) traditionally used for simulations on high-end clusters. (nvidia.com)
  • Structure and Dynamics of Respiratory Complex I: Gauss Centre for Supercomputing e.V. (gauss-centre.eu)
  • Molecular dynamics plays a prominent role as a computational microscope that can integrate experiments and validate theoretical models. (esi.ac.at)
  • The Complex Fluids and Theoretical Polymer Physics research group focuses on the structure and dynamics of complex fluids, with polymeric fluids being the overarching theme. (reading.ac.uk)
  • Our studies are performed using hybrid molecular dynamics/Monte Carlo simulations and theoretical modelling. (reading.ac.uk)
  • Here, we use a simulation box size as an independent variable, to demonstrate how crucial it is to gather sufficient amounts of data before drawing any conclusions about the potential thermodynamic and kinetic effects. (elifesciences.org)
  • Molecular simulations sample well defined thermodynamic ensembles, thus providing a representation of the physical world in silico. (elifesciences.org)
  • This scientific discussion makes the simulation box size variable an interesting candidate for further investigation in the light of statistical significance of the calculated thermodynamic and kinetic measures. (elifesciences.org)
  • With the molecular dynamic simulation good agreement has been achieved between the measured and calculated macroscopic magnetic properties of advanced metal particle dispersions. (europa.eu)
  • To overcome the time scale gap between simulations and experiments, Kirmizialtin's lab focuses on developing novel computational methods to extend the timescales of MD simulations. (nyu.edu)
  • Computational techniques such as molecular dynamics simulations can be used in conjunction with empirical structure determination strategies to extend and study protein structure, conformation and function. (wikipedia.org)
  • The sensitivity of their novel method for detecting surface roughness shows that the hydrophobic effect is much stronger at short- and long-range for QMPFF3 compared to empirical force fields simulations. (phys.org)
  • We are working on new computational methods such as forward flux sampling and others to speed up MD and slip-springs simulations. (reading.ac.uk)
  • Likewise, NMR spectroscopy allowed information about protein structure and dynamics to be obtained. (wikipedia.org)
  • Having a precise description of water s structure is critical to constructing accurate simulations of molecular events, including protein folding, substrate binding, macromolecular recognition, and complex formation. (phys.org)
  • Identifying local structure in molecular simulations is of utmost importance. (osti.gov)
  • Our results suggest the approach will be broadly applicable to many types of local structure in simulations. (osti.gov)
  • article{osti_1542673, title = {A generalized deep learning approach for local structure identification in molecular simulations}, author = {DeFever, Ryan S. and Targonski, Colin and Hall, Steven W. and Smith, Melissa C. and Sarupria, Sapna}, abstractNote = {Identifying local structure in molecular simulations is of utmost importance. (osti.gov)
  • Previously, all-atom molecular dynamics simulations on such a large structure have been infeasible. (illinois.edu)
  • This structure is refined in a 10 ns molecular dynamics simulation. (elsevierpure.com)
  • The hypothesis that the acetylcholine-binding protein template is in the activated or desensitized state, and the absence of a bound agonist in the simulation suggests that the structure may also be relaxing from this state to the activatable state. (elsevierpure.com)
  • LPJ-GUESS is a flexible framework for modelling the structure and dynamics of terrestrial ecosystems at landscape, regional and global scales. (lu.se)
  • In contrast, our approach is a generic framework that requires no system-specific feature engineering and operates on the raw output of the simulations, i.e., atomic positions. (osti.gov)
  • The second model therefore adopted the molecular dynamics approach while taking over much of the framework of the Monte-Carlo calculation. (europa.eu)
  • In this article, we argue that simulations, or digital models that imitate the operations or processes within a system, can be used in healthcare to develop new innovations and scale them. (google.com)
  • Car manufacturers use digital twins of factory processes to identify discrepancies between the observed operations of the factory and those predicted (from the simulation). (google.com)
  • In addition, at sufficient scale, rare events are statistical certainties and therefore simulation can reveal edge cases typical of the long tail distributions that describe complex processes. (google.com)
  • This step involves using the inferences from the simulation to improve processes or anticipate faults in the real world or as previously mentioned to train agents that can then perform in the real world. (google.com)
  • To lift this limitation, several enhanced sampling methods have been devised to enable the simulation of such processes. (esi.ac.at)
  • Our recent studies of the moving contact-line problem via molecular dynamics simulations have shown that the dynamic contact angle effect (Lukyanov, Likhtman 2013) is essentially conditioned by the microscopic processes in a small region, several atoms wide, around the contact line, basically at nanoscale. (reading.ac.uk)
  • The "slow" processes of individual allocation and growth, population dynamics and disturbance are implemented once each simulation year (Figure 1). (lu.se)
  • All the methods had adequate accuracy compared with the results of the particle mesh Ewald (PME) method, except for a few simulation conditions. (elsevierpure.com)
  • Furthermore, in all of the simulation conditions, one of the PRF methods had the same accuracy as the PME method. (elsevierpure.com)
  • Molecular methods can enable rapid identification of Bartonella spp. (cdc.gov)
  • Knowledge of functionally important molecular motions has important implications in medicine and nanotechnology, in addition to providing insights into understanding life. (nyu.edu)
  • I will describe how machine learning approaches can be used to find them in a data-driven way as well as improve the way the external potentials are constructed, thus extending the scope of advanced sampling simulations to more complex systems. (esi.ac.at)
  • Long-range electrostatics were calculated via the particle mesh Ewald (PME) method, using a sixth-order interpolation and a grid spacing of 1 Å. (cdc.gov)
  • Interestingly, the simulations showed that the motions in the two enzyme "versions" are similar, but not identical, and that the mammalian enzyme is likely to dynamically sample the so-called active and deactive forms of complex I. These findings more generally show how low-frequency motions in enzymes might be linked to the enzyme functions (5). (gauss-centre.eu)
  • With increasing computational power, it is now possible to generate very long and complex simulations, which are cumbersome to explore using traditional 3D animations of protein movements. (eg.org)
  • Finally, we derived design guidelines for interactive visual analysis of complex MD simulation data. (eg.org)
  • A simulation of an airborne agent spreading in an indoor space would require a highly detailed 3D model of the environment and physical information such as air temperature and humidity, and fairly complex rules for the movement of the simulated peoples inside this environment. (google.com)
  • Above, the image shows a snapshot of the molecular complex during concerted PCET, which illustrates the partially transferred electron (blue) and the partially transferred proton (red) in the ring-polymer molecular dynamics (RPMD) representation. (ornl.gov)
  • With our simulations performed at the HPC Supermuc, we elucidated several unclear mechanistic aspects of complex I that are essential for the understanding key steps involved in activation of the pumping machinery. (gauss-centre.eu)
  • Complex I uses quinone (Q) as a substrate, which reacts to quinol (QH2) in a long, ca. 30-40 Å, protein cavity. (gauss-centre.eu)
  • By modeling the Q molecule in the protein cavity, we found possible molecular reasons why complex I has a preference for long-tailed quinone substrates. (gauss-centre.eu)
  • To this end, our simulations showed that complex I is likely to employ a series of charged amino acids to transmit the "signal" up to 200 Å from the Q reaction site to achieve proton pumping. (gauss-centre.eu)
  • Through Markov modeling, we describe the binding process of both drugs and a metabolic product of camostat (GBPA) to TMPRSS2, reaching a Michaelis complex (MC) state, which precedes the formation of a long-lived covalent inhibitory state. (rsc.org)
  • It became clear from both the simulations and the parallel experiments that complex time effects play an important role in the behaviour of the dispersions and true equilibrium situations may be difficult to find and may in fact not occur in real systems. (europa.eu)
  • By enabling both time resolution and structural detail Time-Resolved Small Angle X-ray/Neutron Scattering (TR-SAXS/TR-SANS) is uniquely suited to interrogate complex self-assembly reactions and to provide a molecular understanding of self-assembly pathways. (lu.se)
  • For this purpose we study poly(propyleneoxide) in a neutral confinement of four geometries and find length scales, which describe the evolution of bulk dynamics approaching the glass transition. (tu-darmstadt.de)
  • Recent studies have developed new approaches to study diffusion coefficients and structural relaxation times by way of nuclear magnetic resonance spectroscopy for wide time ranges and long times. (tu-darmstadt.de)
  • This Molecular Dynamics (MD) simulation paper presents a physical property comparison study between exfoliated graphite nanoplatelets (xGNP) modified and control asphalt models, including density, glass transition temperature, viscosity and thermal conductivity. (scienomics.com)
  • Molecular dynamics (MD) simulations were performed to study the transport properties of gases (oxygen, nitrogen, and methane) in amorphous cis -1,4-polyisoprene over a wide range of temperatures. (pku.edu.cn)
  • BECC researchers study how direct and indirect human impacts on the climate and ecosystems influence biodiversity and ecosystem functioning from local to global scales, and how knowledge about these dynamics may inform mitigation and adaptation decisions in the face of such changes. (lu.se)
  • This property greatly facilitates the study of long chains. (lu.se)
  • Incidence of respiratory symptoms and chronic disease in a non-smoking population as a function of long-term cumulative exposure to ambient air pollutants (Adventist health study of smog follow-up study). (cdc.gov)
  • The goal of this study was to identify the epidemiological and molecular characteristics of TBEV associated with fatal meningoencephalitis in Mongolia. (who.int)
  • We will present results of our recent large scale molecular dynamics simulations of dynamic surface tension behaviour in the case of a liquid-gas interface. (aps.org)
  • Direct and Large Eddy Simulation XIII. (hlrs.de)
  • We perform large scale molecular dynamics simulations of dense polymeric systems of various topology (linear, stars, rings) and propose microscopic definition of polymer entanglements. (reading.ac.uk)
  • Relatively large systems (∼50 000 atoms) and long time scales. (scienomics.com)
  • Large-scale Molecular Dynamics simulations of the entire enzyme enabled the exploration of different aspects of its function. (gauss-centre.eu)
  • My group and I were the first to propose a completely-on-GPU PME (Particle Mesh Ewald) code for MD (molecular dynamics) simulations. (nvidia.com)
  • Evaluating vacant middle seats and masks as Coronavirus exposure reduction strategies in aircraft cabins using particle tracer experiments and computational fluid dynamics simulations. (cdc.gov)
  • Tracer particle data reported by U.S. Transportation Command (TRANSCOM) and CFD simulations reported by Boeing were used along with NIOSH data, to build nonlinear regression models with particle exposure and distance from particle source as variables. (cdc.gov)
  • A precondition for such a way to produce new compounds is the ability to predict and control the formation of molecular arrangements on well-defined surfaces. (degruyter.com)
  • The established approaches to answering these questions (clinical trials or long term real world studies) are costly and difficult to scale. (google.com)
  • How long does it take to redistribute energy in the cluster? (uibk.ac.at)
  • Furthermore, fatigue simulation under strain control is performed on the model with SiO 2 nanoparticle radius of 12 Å. (techscience.com)
  • A single chain stochastic model (Likhtman, 2005) represents a crucial step in hierarchical modelling, bridging the gap between multi-chain molecular dynamics simulation and the tube theory. (reading.ac.uk)
  • Glass transition in a condensed core asphaltene model was investigated using molecular dynamics simulations performed in the isobaric-isothermal ensemble. (scienomics.com)
  • We performed molecular dynamics (MD) simulations of a model liquid-crystal system to assess the accuracy of some variations of the PRF method in low-charge-density systems. (elsevierpure.com)
  • Without antagonists, the apo dynamics reveal intermediate conformations along the activation pathway that provide insight into the basal dynamics of CCR2 and may also be useful for future drug design. (iasp-pain.org)
  • Computational simulations, akin to wetlab experimentation, are subject to statistical fluctuations. (elifesciences.org)
  • Analyzing molecular dynamics (MD) simulations is a key aspect to understand protein dynamics and function. (eg.org)
  • Her current research focuses on the properties of concentrated protein solutions with a particular interest in protein dynamics under crowded conditions. (lu.se)
  • These transient polarization modulations are followed by long-lived vibrational heating effects driven by resonant excitation of the ferroelectric soft mode, as reflected in changes in the c-axis tetragonality. (lu.se)
  • She is a LINXS IPDD Core Group Member, IPDD WG 2 Leader and Dynamics (Legacy theme) Core Group Member. (lu.se)