The main contents include homology modeling, molecular docking, molecular dynamics simulation.
主要包括同源模建、分子对接、分子动力学等的研究。
The Cu nanoclusters with atom number of 13-1 055 have been studied by molecular dynamics simulation method.
利用分子动力学研究了原子数为13～1 055的铜纳米团簇。
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。
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。
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。
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 present dissertation investigates the slip phenomenon and its effect on micro - and nanoscale flows by molecular dynamics simulation method.
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。
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。
The molecular dynamics simulation method has been used to study the relation between the melting temperature and the cohesive energy of Pb nanofilms.
本文利用分子动力学方法研究了铅纳米薄膜的熔化温度与结合能的关系。
In the present paper a study on thermal conductivity of the quasi-ordered liquid layer on a solid surface was performed by molecular dynamics simulation.
本文用分子动力学模拟方法研究了近固体壁面拟有序液体边界层及其导热特性。
The conductivities in Fluoroborate glasses were calculated by molecular dynamics simulation method at near and higher than glass transition temperatures.
用分子动力学模拟方法，计算了氟代硼酸锂玻璃的电导率。
Molecular dynamics simulation was employed in this paper to investigate the relation between the properties of ultra thin films and their microstructure.
为揭示超薄膜的特性与其微观结构的关系，运用分子动力学模拟的方法进行了研究。
Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.
介绍了用分子动力学模拟与热力学积分法相结合 ，模拟蛋白质与配体的绝对结合自由能的方法 。
Based on the results of phage display, the interactions between three glyco replica peptides and glucoamylase were investigated by molecular dynamics simulation.
基于噬菌体展示的结果，对三种拟糖多肽与葡糖淀粉酶的相互作用进行了分子动力学模拟。
The molecular dynamics simulation was adopted to investigate the crystallization in water solution under the conditions of various magnetic fields and temperatures.
采用分子动力学模拟方法对不同磁场、温度条件下水溶液的结晶过程进行了模拟研究。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
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。
The diffusion process of the vacancy near diamond (001) surface and the effects of temperature on the vacancy diffusion were investigated by molecular dynamics simulation.
用分子动力学方法模拟了空位在金刚石近(0 0 1)表面的扩散过程，研究了温度对空位扩散的影响。
As an important branch of molecular simulation, molecular dynamics simulation has been widely used in chemistry, chemical engineering, materials science, biology and many other fields.
分子动力学模拟作为分子模拟的重要分支已经在化学、化工、材料、生物等领域受到了广泛的关注。
In order to investigate the origin of the oscillation of friction force on the atomic scale, Molecular dynamics simulation is employed to research it from the period of the oscillation.
为了研究原子尺度下摩擦力波动现象产生的本质，利用分子动力学模拟的方法从摩擦力波动周期的角度对其进行探讨。
In this paper fundamental principle of molecular dynamics simulation is introduced and applications of molecular dynamics to the study of the thermal decomposition of polymers are elaborated.
介绍了分子动力学模拟的基本原理，阐述了分子动力学模拟在高分子聚合物热解反应机理研究中的应用。
In molecular dynamics simulation, a quite simplified model was used, but the simulation for the process of interface fracture also helps to acquire some rules about bi-material interface fracture.
虽然在分子动力学模拟中采用了高度简化的界面模型，但对界面破坏过程的模拟，仍可以帮助人们获得结合材料界面破坏过程的规律性认识。
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。
Therefore, it is shown that shell-model molecular dynamics simulation at constant pressure indeed provides a useful tool for studying the melting temperatures of other materials under high pressures.
因此，常压下壳层模型分子动力学方法为研究物质熔化提供了一个很好的方法。
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。
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.
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.
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。
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