分子动力学方法(MD)6) molecular dynamics simulation 分子动力学模拟 1. Flexible docking by molecular dynamics simulation; 分子动力学模拟的柔性对接(英文) 2. Structure characters of non-crystalline SrTiO_3 by molecular dynamics simulation; 非晶态SrTiO_3结构特征的分子动力学模拟 3. Study on the the...
Molecular dynamic (MD) simulation and electrochemical assessments of the Satureja Hortensis extract for the construction of effective zinc-based protective film on carbon steelNature-inspired phytochemicalSatureja HortensisCorrosion inhibitorElectrochemistryMolecular simulation...
Molecular dynamics (MD) is a computer simulation technique which is widely used in science and engineering, and is employed to obtain equilibrium and transport properties for collections of discrete particles. MD is a powerful method to simulate matter at the molecular scale; applications can be fou...
Molecular Dynamics (MD) simulations of uniaxial tension at nanolevel have been carried out at a constant rate of loading (500ms−1) on some single-crystal cubic metals, both FCC (Al, Cu, and Ni) and BCC (Fe, Cr, and W) to investigate the nature of deformation and fracture. Failure ...
To achieve scalable parallel performance in molecular dynamics simulations, we have modeled and implemented several dynamic spatial domain decomposition al... Lars,Nyland,and,... - 《Journal of Parallel & Distributed Computing》 被引量: 163发表: 1997年 Molecular dynamics simulations of direct reactive...
dynamic detachment behavior is studied using MD simulations. Simulation Methods The MD simulations have been performed using a modified version of the MDCASK code [4], implemented with the Finnis-Sinclair N-body potential to describe the atomic interactions in Mo [5]. The ...
Molecular dynamics (MD) simulations have revolutionized the modeling of biomolecular conformations and provided unprecedented insight into molecular interactions. Due to the prohibitive computational overheads ofab initiosimulation for large biomolecules, dynamic modeling for proteins is generally constrained on ...
Initial structures for the molecular dynamics simulation was kinesin in ADP state bound to tubulin heterodimer flexibly fitted to EM-cryo map. The structure was kindly provided to us by Srirupa Chakraborty46 - see the paper for detailed information of structure and molecular dynamic flexible fitting...
tensively by calculating their structural, dynamic and thermodynamic properties. [22,23] The pair potentials are cut off at 20 a.u. (atomic unit). The motion equa- tions are integrated by using the leap-frog algorithm with a time step of 5 fs. The simulation calculations start at 1173...
These membrane models exhibit the structural and dynamic features of membrane bilayer, which have been investigated and verified by MDS31,32. Cholesterol is one of the major components of eukaryotic cell membrane and also reported to have a large effect on the membrane permeability33. Generally ...