结果与分子模拟数据吻合良好。
所得结果与分子模拟数据吻合良好。
所得结论与计算机分子模拟结果一致。
The results are in accord with computer-aided molecular simulation.
详细介绍了分子模拟技术和其主要计算方法。
The development and main computational methods of molecular simulation were reviewed.
在该领域的研究中，分子模拟将发挥重要作用。
In the study of the field, molecular simulation will play an important role.
分子模拟已经越来越广泛的应用于高分子科学领域。
Molecular simulation is widely used in polymer science field.
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。
The calculated critical temperature, pressure and density are also in good agreement with data from molecular simulations.
并通过分子模拟方法模拟了噻吩和正庚烷在PEG膜中的扩散系数。
Molecular simulation is used to calculate the diffusion coefficient of thiophene and n-heptane in PEG membrane.
为此，研究人员使用计算算法和分子模拟来预测冰的这种新分子形式。
To do just that, the researchers used a computational algorithm and molecular simulation to predict their new molecular form of frozen water.
采用计算机分子模拟技术，在分子尺度上研究了哈密惰质组结构性质。
The paper USES computer molecular simulation technology and studies the Humul coal inertinite structure on the molecular scale.
本文利用分子模拟的方法模拟了氢气分子在平板状碳纳米纤维中的吸附。
Hydrogen adsorption in carbon nanofibres termed platelet has been simulated with molecule simulation method in the paper.
分子模拟用于炼油生产的建模和优化能比传统集总方法提供更多分子信息。
Molecular modeling is a better method for refinery modeling and optimization, which can supply more detailed molecular in-formation than conventional lumped methods.
指出将实验方法和计算机分子模拟方法二者结合起来，能够加快研究进程。
One of both experimental and the computer molecular simulation can not meet the demands of the study on the supporting mechanism.
碳纳米管模型的建立是用分子模拟法研究碳纳米管结构、性能、应用的基础。
The modeling of carbon nanotubes is essential to the research of their structure, characteristics and application.
随后，综述了采用蒙特卡罗分子模拟方法来模拟化学反应的一些算法和应用；
Then, we summarize the arithmetic and applications of monte carlo methods for simulating chemical reactions.
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.
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。
In order to get simulation models of polymer molecules in molecular simulations, a method to build molecular models of organic materials is proposed.
本论文首先介绍了计算机分子模拟，以及计算机分子模拟下的材料计算的现状及发展趋势。
In this paper, we first introduced computer molecular simulation status and development trend of materials computation with computer molecular simulation.
该文就目前以分子模拟为手段的紫杉醇类分子的定量结构-抗癌活性关系研究进行了综述。
The up-to-date quantitative structure-antitumor activity relationship studies of taxol analogues based on molecular modeling techniques were reviewed in the present paper.
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 this regard, molecular simulations can be great helpful to the resolution procedure due to the complete control of model detail.
分子模拟技术利用分子图形学和计算化学技术来构建、展示和分析分子结构，计算分子性质。
Using Molecular Figure and Computational Chemistry, molecular modeling can build up, bring forth and analyze molecular structure, computing its characters.
概括叙述了用分子模拟方法研究聚合物共混相容性的现状及应用，对分子模拟发展趋势作了展望。
Then the actuality and application of molecular simulation study of polymer blends were generally described. Finally, molecular modeling trends were also prospected.
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。
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.
过滤金属化合物与硫化物相互作用的分子模拟研究结果表明，低氧化数钒的氧化物有利于促进硫化物的转化。
Molecular simulation modeling study indicated that vanadium oxides with vanadium of low oxidation number facilitated the conversion of sulfides.
随着计算机技术的迅猛发展，应用高性能计算和一些新的算法进行分子模拟的研究已经成为一个新的研究方向。
With the development of computer science and technology, the research on the molecular simulation with the high performance computing and the new algorithm are becoming a new hot topic.
随着统计力学理论和计算机技术的飞速发展，计算机分子模拟已经成为在分子水平上研究流体的一种强有力工具。
With the rapid development of statistic mechanics theory and computer technology, computer molecular simulation has became a powerful tool to study the fluid in molecular level.
这种分子模拟，意即当免疫系统对口腔感染有反应时，它也同时攻击了机体的蛋白质，因此导致了动脉疾病的发生。
This molecular mimicry means that when the immune system reacts to oral infection, it also attacks host proteins, causing arterial disease.
这种分子模拟，意即当免疫系统对口腔感染有反应时，它也同时攻击了机体的蛋白质，因此导致了动脉疾病的发生。
This molecular mimicry means that when the immune system reacts to oral infection, it also attacks host proteins, causing arterial disease.
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