نتایج جستجو برای: md simulation
تعداد نتایج: 596938 فیلتر نتایج به سال:
I derive a general method for accelerating the molecular-dynamics (MD) simulation of infrequent events in solids. A bias potential (DVb) raises the energy in regions other than the transition states between potential basins. Transitions occur at an accelerated rate and the elapsed time becomes a statistical property of the system. DVb can be constructed without knowing the location of the trans...
We have investigated algorithms that are particularly suited for the parallel MD simulations of synthetic polymers. These algorithms distribute the atoms of the polymer among the processors. Dynamic non{ bonded interactions, which are the diicult part of an MD simulation, are realised with the help of a special coarse{grained representation of the chain structure. We have devised and compared a...
The accurate prediction of a ligand-protein complex structure is important for computer-assisted drug development. Although many docking methods have been developed over the last three decades, the success of binding structure prediction remains greatly limited. The purpose of this study was to demonstrate the usefulness of molecular dynamics (MD) simulation in assessing a docking pose predicte...
Protein structure and function are highly dependent on the environmental pH. However, the temporal or spatial resolution of experimental approaches hampers direct observation of pH-induced conformational changes at the atomic level. Molecular dynamics (MD) simulation strategies (e.g. constant pH MD) have been developed to bridge this gap. However, one frequent problem is the sampling of unreali...
In order to understand the response of conductive materials to high-frequency electrical or optical excitations, the interplay between carrier transport and electrodynamics must be captured. We present our recent work on developing EMC/FDTD/MD, a self-consistent coupled simulation of semiclassical carrier transport, described by ensemble Monte Carlo (EMC), with full-wave electrodynamics, descri...
A meta-analysis of 25 epidemiological studies estimated the prevalence of recent Diagnostic and Statistical Manual of Mental Disorders-IV (DSM-IV) major depression (MD) among U.S. military personnel. Best estimates of recent prevalence (standard error) were 12.0% (1.2) among currently deployed, 13.1% (1.8) among previously deployed, and 5.7% (1.2) among never deployed. Consistent correlates of ...
The interactions of (15)N-labeled amantadine, an antiinfluenza A drug, with DMPC bilayers were investigated by solid-state NMR and by a 12.6-ns molecular dynamics (MD) simulation. The drug was found to assume a single preferred orientation and location when incorporated in these bilayers. The experimental and MD computational results demonstrate that the long axis of amantadine is on average pa...
Structure and dynamics are essential elements of protein function. Protein structure is constantly fluctuating and undergoing conformational changes, which are captured by molecular dynamics (MD) simulations. We introduce a computational framework that provides a compact representation of the dynamic conformational space of biomolecular simulations. This method presents a systematic approach de...
Micro-Doppler (MD) caused by the motion of the ballistic missile can contribute to successful recognition of the ballistic missile. Considering the real observation scenario. This paper proposes a method to derive the MD image of the ballistic missile by applying the range-Doppler algorithm (RDA) based on the real flight scenario and analyzes the factor for the real-time MD imaging. Simulation ...
The thermal conductivity of graphene nanoribbons (GNRs) has been investigatedusing equilibrium molecular dynamics (EMD) simulation based on Green-Kubo (GK)method to compare two interatomic potentials namely optimized Tersoff and 2nd generationReactive Empirical Bond Order (REBO). Our comparative study includes the estimation ofthermal conductivity as a function of temperature, l...
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