锂-，钠-，钾水化蒙脱石层间结构的分子动力学模拟。
Molecular Dynamics Simulation Studies of Interlayered Structure in Lithium -, Sodium - and Potassium-Montmorillonite Hydrate.
用分子动力学模拟方法，计算了氟代硼酸锂玻璃的电导率。
The conductivities in Fluoroborate glasses were calculated by molecular dynamics simulation method at near and higher than glass transition temperatures.
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 simulations are performed to study the behaviors of dense carbon dioxide on amorphous silica surface.
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.
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。
With the aid of molecular dynamics simulations, we obtained the proper structure of kinesin's nucleotide-free leading head.
本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。
Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation.
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 we have calculated the vibrational relaxation rate by molecular dynamics simulation for homonuclear diatomic molecular crystal.
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.
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。
The interatomic interactions of molecular dynamics model are described by embedded atom potential given by Doyama et al.
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 molecular dynamics simulations were adopted to investigate the mechanism of magnetization increasing injection.
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。
According to the time correlation function theory, the infrared spectrum of clusters can be calculated by using the molecular dynamics simulation.
对单晶镍纳米丝、纳米薄膜零温准静态拉伸破坏过程进行了分子动力学模拟。
With Embedded Atom Method, the surface effects of monocrystalline nickel wire and nickel film under uniaxial tension are studied by Molecular Dynamics.
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。
This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.
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。
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。
The aluminum and carbon clusters impacting on gold thin films have been studied by molecular dynamics (MD) simulation.
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.
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。
The molecular dynamics simulations for argon at different temperatures show that the condensation coefficient increases with the decrease of the system temperature.
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 was employed in this paper to investigate the relation between the properties of ultra thin films and their microstructure.
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 growth of diamond_like carbon (DLC) films on the atomic scale.
本文借助分子动力学模拟研究了极高应变率下固体铜和液体铜由平面冲击导致的断裂。
MD simulations are carried out to study spallation in solid and liquid copper incuded by planar shock loading at exteme strain rates.
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。
This paper summarizes some of the domestic research results in recent years, focus on the molecular dynamics simulations and simulated folding process.
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。
The molecular dynamics simulation was adopted to investigate the crystallization in water solution under the conditions of various magnetic fields and temperatures.
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。
Based on the results of phage display, the interactions between three glyco replica peptides and glucoamylase were investigated by molecular dynamics simulation.
本文利用分子动力学模拟技术从分子水平上解释这种现象，计算结果和实验结果吻合良好。
In the present study, it was expected to explain the unusual phenomenon by MDs method, and the MD results agreed well with the experimental results.
分子动力学模拟和宏微观分析均得到裂纹起始扩展的临界时刻、裂尖应力场和原子平均能量。
When crack starts to grow, the normal stress and average atom energy at the crack tip in atomistic simulation agree well with the results of continuum analysis.
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。
The three dimensional structure of homoserine transsuccinylase from Escherichia coli(EcHTS) was modeled by using homology and molecular dynamics methods.
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。
Molecular Dynamics simulation was used in this paper to study the adsorption behaviors of various succinimide dispersants on pseudo-soot surface.
（包含剂量效应的稀有事件算法）方法可以很好的加速含剂量效应的离子注入的分子动力学模拟。
The READE (Rare Event Algorithm with Dose Effect) method can well speed up the MD simulation of ion implantation with dose effect.
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。
With such a system one can run short ab initio molecular dynamics simulations for perhaps up to 100 ps.
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.
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