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。
This lysozyme modeling work has used an average of four racks of BlueGene/L processors for several months to generate an aggregate of more than 10 microseconds of molecular dynamics data.
这项溶解酵素建模工作平均要使用 4 组BlueGene/L处理器花费几个月的时间来生成超过10微秒的分子动态数据。
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。
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。
Homology modeling; molecular docking; Steered molecular dynamics; Inhibitor; Selectivity.
同源模建；分子对接；拉伸分子动力学；抑制剂；选择性。
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。
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。
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。
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。
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。
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。
A new method for the acceleration of MD (molecular dynamics) simulation of ion implantation into crystalline targets is presented.
提出了一种用于分子动力学(MD)模拟晶体靶材料中离子注入的加速算法。
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 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。
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。
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。
Especially, with the emergence of femtosecond laser techniques, many phenomena of the molecular dynamics can be detected and tracked at real time.
特别是飞秒激光技术的出现，使得人们能够对分子反应动力学中的很多现象进行实时跟踪和探测。
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。
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。
The theoretical calculation agrees well with the experimental results. The fluorescence depletion reflects the molecular dynamics of the excited states.
荧光亏蚀谱的快衰减过程描述了激发态的振动弛豫过程，慢衰减过程反映了溶剂化效应。
The theoretical calculation agrees well with the experimental results. The fluorescence depletion reflects the molecular dynamics of the excited states.
荧光亏蚀谱的快衰减过程描述了激发态的振动弛豫过程，慢衰减过程反映了溶剂化效应。
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