With such a system one can run short ab initio molecular dynamics simulations for perhaps up to 100 ps.
在这样的体系里面，可以进行一个短的从头算来进行分子动力学模拟，或许可以达到100ps。
The molecular dynamics simulations were adopted to investigate the mechanism of magnetization increasing injection.
采用分子动力学模拟方法，从分子水平对磁化增注的机理进行了模拟研究。
Evaporation and condensation in the liquid vapor coexistent system are studied with molecular dynamics simulations.
采用分子动力学方法研究了气液共存体系的蒸发与凝结现象。
Molecular dynamics simulations are performed to study the growth of diamond_like carbon (DLC) films on the atomic scale.
利用分子动力学模拟方法，从原子尺度上研究了类金刚石（DLC）薄膜生长过程。
Molecular dynamics simulations are performed to study the behaviors of dense carbon dioxide on amorphous silica surface.
稠密二氧化碳在无定形二氧化硅表面行为的分子动力学模拟。
The more detailed introduction was given to the basic principles, processes and methods of molecular dynamics simulations.
比较详细地介绍了分子动力学模拟的基本原理、过程和方法。
With the aid of molecular dynamics simulations, we obtained the proper structure of kinesin's nucleotide-free leading head.
通过分子动力学模拟，得到了处于空态的马达头部的合理结构。
Molecular Dynamics Simulations : Simulating the gyrations that proteins make as they fold has been a combinatorial nightmare.
分子动力学模拟：模拟蛋白质在折叠时的旋转一直是一种组合上的噩梦。
Molecular dynamics simulations were carried out to study the fluid flow pass a circular cylinder at different Reynolds number at microscopic level.
采用分子动力学方法，对不同雷诺数的纳米柱绕流问题进行模拟。
This paper summarizes some of the domestic research results in recent years, focus on the molecular dynamics simulations and simulated folding process.
本文总结了国内近几年的一些研究成果，重点讲述了分子动力学模拟和折叠过程的模拟。
The molecular dynamics simulations for argon at different temperatures show that the condensation coefficient increases with the decrease of the system temperature.
对不同温度条件下的分子动力学模拟表明，氩的凝结系数随系统温度的升高而减小。
In the computer simulations, the Discrete Molecular Dynamics (DMD) method was induced.
在计算机模拟方面，我们引入了离散分子动力学(DMD)方法。
Binding affinities of a series of benzamide inhibitors for trypsin were evaluated by molecular dynamics (MD) simulations using a linear response approach.
用基于线性响应近似的自由能预测方法计算胰蛋白酶和苯酰氨类抑制剂的结合自由能。
The binding affinities of a series of benzamide inhibitors with trypsin were evaluated by molecular dynamics (MD) simulations with a linear response approach.
本文采用基于线性响应近似的自由能预测方法计算了胰蛋白酶和苯酰氨类抑制剂的结合自由能。
The binding affinities of a series of benzamide inhibitors with trypsin were evaluated by molecular dynamics (MD) simulations with a linear response approach.
本文采用基于线性响应近似的自由能预测方法计算了胰蛋白酶和苯酰氨类抑制剂的结合自由能。
应用推荐