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。

Nuclear magnetic resonance has proved to be very useful in studying molecular dynamics.

核磁共振波谱学在动力学研究上具有非常独特的优势。

Cyclic mapping and reduction recursive bisection method were used to parallel the molecular dynamics.

分别用循环映射法和简化递归对剖法实现了分子动力学的并行计算。

In this paper molecular dynamics (MD) simulation was applied to validate COMPASS force field for HMX.

首先通过分子动力学(MD)模拟考察了COMPASS力场对HMX的适用性。

The rheological behavior of nanometer-thick liquid film has been predicted by Molecular Dynamics Simulation.

本文以分子动力学方法模拟了纳米级液体薄膜的流变特性。

The work here is purely theoretical and uses a molecular dynamics forcefield with an imperfect model of water behavior.

他们的工作纯粹是理论上的，并且使用了一个水分子模型有缺陷的分子动力学力场。

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。

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。

The aluminum and carbon clusters impacting on gold thin films have been studied by molecular dynamics (MD) simulation.

本文基于分子动力学模拟研究铝原子簇和碳原子簇轰击金薄膜的碰撞级联过程。

It was discovered that this kind of calculation method can make molecular dynamics calculation quickly about 2.5 times.

发现使用这种计算方法，可使分子动力学计算加快约2.5倍。

The interatomic interactions of molecular dynamics model are described by embedded atom potential given by Doyama et al.

在分子动力学模拟中，采用内嵌原子势描述纳米铜线的原子间相互作用。

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。

Molecular dynamics is used to investigate the mechanical behaviour of crystal material at high strain rates in this paper.

本文用分子动力学方法研究了高应变率下晶体材料的力学行为。

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。

This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.

这篇综述概要介绍分子柔性对接技术的进展并重点介绍分子动力学模拟技术。

Molecular Dynamics Simulation Studies of Interlayered Structure in Lithium -, Sodium - and Potassium-Montmorillonite Hydrate.

锂-，钠-，钾水化蒙脱石层间结构的分子动力学模拟。

Using Langevin molecular dynamics simulation, we investigate numerically the depinning dynamics of fluid monolayer at a rough solid boundary.

本文利用朗之万分子动力学，数值研究粗糙固体边界层表面单层流体的脱钉特性。

In this paper we have calculated the vibrational relaxation rate by molecular dynamics simulation for homonuclear diatomic molecular crystal.

本文用分子动力学模拟方法计算同核双原子分子晶体的振动弛豫速率。

By using molecular dynamics(MD) method, the axial tension and compression of the (10,10) carbon, BN nanotubes and nanopeapods were simulated.

采用分子动力学方法，模拟了（10，10）碳、氮化硼纳米管及纳米豆荚的轴向拉伸与压缩。

The shock compression of condensed matter can be effectively dealt with by molecular dynamics, and has been applied to many fields of science.

用分子动力学方法可以有效地研究凝聚介质的激波压缩，并在许多领域得到了广泛应用。

The differences of diffusion properties between class I and class II hybrid membranes were also investigated by molecular dynamics simulation.

本文还通过分子动力学模拟考察了第i类杂化膜与第ii类杂化膜扩散性质的差别。

The isospin fractionation in intermediate energy heavy ion collisions is studied by using isospin dependence quantum molecular dynamics model.

利用同位旋相关的量子分子动力学模型研究了中能重离子碰撞中同位旋分馏过程。

Molecular Dynamics simulation was used in this paper to study the adsorption behaviors of various succinimide dispersants on pseudo-soot surface.

本文应用分子动力学模拟方法，研究了丁二酰亚胺类分散剂模型分子在伪烟炱表面的吸附行为。

According to the time correlation function theory, the infrared spectrum of clusters can be calculated by using the molecular dynamics simulation.

根据时间关联函数理论，可以结合分子动力学模拟而计算团簇的红外吸收谱。

By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.

采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。

The three dimensional structure of homoserine transsuccinylase from Escherichia coli(EcHTS) was modeled by using homology and molecular dynamics methods.

利用同源模建和分子动力学模拟方法，模建了大肠杆菌中高丝氨酸琥珀酰基转移酶的三维结构。

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 MD (Molecular dynamics) method is used to investigate the he (Hydrogen Embrittlement) fracture of single-crystal and twin-crystal aluminum under tension.

采用分子动力学方法模拟了铝单晶、双晶及其含氢模型在拉伸条件下的力学特性。

With classical molecular dynamics it is, of course, possible to look at system sizes several orders of magnitude larger and to run dynamics up to milliseconds.

当然，比系统尺寸大几个数量级的经典分子的动力学过程是可以看到且这个过程最长可达到毫秒级别。