The rationality of the results of the molecular simulations is primarily proved by water treatment experimentations.
模拟结果通过实验进行了初步验证。
The calculated critical temperature, pressure and density are also in good agreement with data from molecular simulations.
临界点温度、压力和密度的计算值和分子模拟值也基本符合。
In this regard, molecular simulations can be great helpful to the resolution procedure due to the complete control of model detail.
分子模拟方法因为能够对所用的模型提供完全的控制，在结构表征方面可能提供必要的帮助。
In order to get simulation models of polymer molecules in molecular simulations, a method to build molecular models of organic materials is proposed.
为了解决有机物分子模拟中的模型问题，提出一种有机材料单分子链模型的构建方法。
And with essentially no effort on their part, our colleagues can be running molecular electronic simulations.
而且，我们的同事基本上不需要付出任何努力，就可以运行分子的电子模拟。
Buehler's team carried out a series of atomic-level computer simulations that investigated the molecular failure mechanisms in silk.
比勒的团队进行了一系列原子水平的计算机模拟，以考察天然丝中分子失灵的机制。
Therefore, the current large-scale simulations offer a unique window to look into the details of molecular movements and critical changes involved in disease-related misfoldings.
因此，当前的大规模模拟提供了一个独特的窗口，可以看到与疾病相关的错误折叠中所涉及分子移动和重要变化的细节。
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。
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。
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。
The molecular dynamics simulations for argon at different temperatures show that the condensation coefficient increases with the decrease of the system temperature.
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 brief reviews are made in respect to molecular simulation, simulation of unit operations, simulation of process flow-sheet and the impact of supercomputer on process simulations.
本文试图就分子模拟、单元操作模拟、流程模拟以及计算机技术进步对过程模拟技术的影响等几个方面对八十年代后期的新进展做一简要评述。
Using molecular dynamic simulations, this paper studies the vortices motion in random pinning superconductors.
用分子动力学方法模拟计算了二维无序钉扎系统中磁通的运动。
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。
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。
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。
This paper summarizes some of the domestic research results in recent years, focus on the molecular dynamics simulations and simulated folding process.
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。
Molecular dynamics simulations were carried out to study the fluid flow pass a circular cylinder at different Reynolds number at microscopic level.
采用分子动力学方法，对不同雷诺数的纳米柱绕流问题进行模拟。
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 binding affinities of a series of benzamide inhibitors with trypsin were evaluated by molecular dynamics (MD) simulations with a linear response approach.
本文采用基于线性响应近似的自由能预测方法计算了胰蛋白酶和苯酰氨类抑制剂的结合自由能。
Molecular dynamic simulations were used to investigate the effect of strain rate and size on the mechanical properties of nano-bi-crystal Cu under uniaxial tension.
利用分子动力学方法研究了双晶铜在单向拉伸载荷作用下弹性性能的应变率效应和尺寸效应。
Molecular Dynamics Simulations : Simulating the gyrations that proteins make as they fold has been a combinatorial nightmare.
分子动力学模拟：模拟蛋白质在折叠时的旋转一直是一种组合上的噩梦。
Molecular Dynamics Simulations : Simulating the gyrations that proteins make as they fold has been a combinatorial nightmare.
分子动力学模拟：模拟蛋白质在折叠时的旋转一直是一种组合上的噩梦。
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