利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
用量子力学递推方法研究分子光谱和动力学已成为当今理论化学研究的重要趋势之一。
Quantum recursive methods have been one of the major trends in studying molecular spectroscopy and dynamics in current theoretical chemical research.
本文应用分子动力学模拟方法，讨论了NVE系综中不同初始晶格类型对模拟系统平衡温度和截断半径对模拟系统平衡总能的影响。
The effects of initial different crystal lattice of simulated system on balance temperature and cut-off radius on total balance energy were discussed in NVE ensemble by molecular dynamics simulation.
本文主要采用分子动力学方法研究了滑移现象及其对亚微米尺度气体流动和纳米尺度液体流动的影响规律及其机制。
The present dissertation investigates the slip phenomenon and its effect on micro - and nanoscale flows by molecular dynamics simulation method.
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。
The more detailed introduction was given to the basic principles, processes and methods of molecular dynamics simulations.
采用分子动力学方法，分别模拟了完好的和含有缺陷的氮化硼纳米管的轴向压缩过程。
By the use of molecular dynamics (MD) method, the axial compressive process of both perfect and defective single-walled BN nanotubes was simulated.
采用分子动力学模拟方法，可以对结合材料的界面起裂过程进行模拟，从而获得结合材料界面应力和界面破坏之间的关系。
A simulation method of molecular dynamics is introduced to simulate the interface crack initiation, from which the correlations between the interface stress and the interface fracture are acquired.
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。
By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.
采用分子动力学方法和全原子模型研究尿素和水分子对模型蛋白s -肽链结构转化的影响。
The effect of urea and water molecular to the S-peptide conformational transition in the protein sample was studied with all atom model by molecular dynamics method.
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.
介绍国外应用分子动力学研究超精密切削机理的现状和方法。
A review of the recent oversea research on the mechanism of ultra-precision cutting and the research methods are given.
采用非平衡分子动力学(NEMD)方法分别模拟碳和锗纳米薄膜的法向热导率。
NEMD calculations are employed for the thermal conductivity of single crystal carbon and germanium films in normal direction.
总结了通过分子动力学模拟方法求得导热系数的物理模型和基本算法。
The physical models and fundamental algorithms of MD simulations appropriate for thermal conductivity computations are summarized.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
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.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
用分子动力学方法和弹性动力学方法研究了纳米铜线的动力屈曲，并对两种方法进行了比较。
This study focuses on the dynamic buckling of a nano crystal copper wire under compression stress wave.
本文运用分子对接和分子动力学模拟的方法，对精氨酸酶进行手性选择性研究。
In this study, the chiral selectivity of arginase was investigated by means of molecular dynamics and molecular docking.
采用分子动力学模拟和MM -PBSA相结合方法计算了HIV蛋白酶和抑制剂的结合自由能。
In this paper, the binding free energy between HIV protease and inhibitor is calculated by molecular dynamics simulation with MM-PBSA method.
采用分子动力学和MM/PBSA相结合的方法预测了表皮生长因子受体和4-苯胺喹 啉类抑制剂的相互作用模式。
The possible binding mode between EGFR and a 4-anilinoqunazoline inhibitor was predicted by using molecular dynamics and MM/PBSA.
方法：采用分子力学和分子动力学计算程序，考察1：1摩尔比时的各种包结情形。
METHOD: the molecular mechanics and molecular dynamics programs were employed to calculate the inclusion cases of cyclodextrins to artemisinins at molar ratio being 1:1.
方法基于粗粒化分子动力学模拟方法，研究均匀分子链和非均匀分子链的自组织坍塌过程。
Method a coarse grained molecular dynamics method is adopted to simulate the collapse of the biomolecules with two kinds of sequence composition.
通过实验方法和分子动力学模拟方法研究了91%（质量分数，下同）细化颗粒钨合金材料的塑性力学问题。
Abstract :Based on the combination of experiments and numerical simulations, the plastic properties of a 91%(mass fraction, the same below) refined particle tungsten alloy were investigated.
表皮生长因子受体的三维结构通过同源蛋白模建的方法得到，而抑制剂和靶酶结合复合物结构则通过分子力学和分子动力学结合的方法计算得到。
The 3d structure of EGFR was constructed using homology modeling, and the complex structures between receptor and ligands were predicted by using molecular mechanics and molecular dynamics.
目的应用人工神经网络方法对6 1种抗生素进行药物分子结构和药物血浆蛋白结合率的定量结构-药物动力学关系的研究（QSPR）。
OBJECTIVE To study and demonstrate the application of neural network to research the quantitative structure-pharmacokinetic relationship(QSPR)of 61 kinds of antimicrobial agents.
目的应用人工神经网络方法对6 1种抗生素进行药物分子结构和药物血浆蛋白结合率的定量结构-药物动力学关系的研究（QSPR）。
OBJECTIVE To study and demonstrate the application of neural network to research the quantitative structure-pharmacokinetic relationship(QSPR)of 61 kinds of antimicrobial agents.
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