...压痕实验；分子力学模拟 [gap=1171]keywords: poss; polystyrene; hardness; nanoindentation; molecular mechanics simulations ...
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分子动力学模拟 Molecular dynamics simulation ; BOMD ; MD Simulation ; Molecular Dynamics
本交换分子动力学模拟 REMD
非平衡分子动力学模拟 NEMD
拉伸分子动力学模拟 steered molecular dynamics simulation
从头算分子动力学模拟 ab initio molecular dynamics ; AIMD
用分子动力学模拟 Molecular dynamics simulation ; MD
分子动力学模拟软件包 Molecular Dynamics Simulator ; MDSIM
分子动力学模拟方法 Molecular dynamics simulation
通过分子动力学模拟 molecular dynamic simulation
利用同源模建的方法，借助分子力学优化、分子动力学模拟退火设计构建了删除部分氨基酸序列的蓖麻毒素A链突变体（MRTA）。
Using homology method, mutant ricin toxin A-chain(MRTA) deleting part of amino acid sequence was modeled by molecular mechanics optimization and molecular dynamics simulated annealing.
常用的分子模拟方法有：量子力学法、分子力学方法、蒙特卡洛法和分子动力学法。
In this article, we systematically review several general molecular simulation methods: quantum mechanics methods, Monte Carlo method and molecular dynamics method.
采用分子力学、分子动力学方法模拟研究了甘氨酸分子在单壁纳米碳管中的吸附和扩散行为，并对甘氨酸分子在纳米碳管中的构象和能量进行了优化。
Molecular Mechanics and Molecular dynamics have been performed to study the adsorption and the diffusion, and optimize the configuration and the energy of glycine molecules in carbon nanotubes.
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