用分子力学来研究表面吸附究竟是否可行呢？
Whether the studies of the surface adsorption with the molecular mechanics is actually feasible?
本文对芘l B膜的结构进行了分子力学与分子图形学的研究。
Both molecular mechanics and molecular graphics were used to study and predict the structure of pyrene LB film.
基于分子力学的原理，系统总势能的单壁碳纳米管，进行扭转唯一，被获得。
Based on the principle of molecular mechanics, the total system potential energy of SWCNT, subjected to torsion only, is obtained.
由此说明确定的分子力学参数用于计算磺酰胺类化合物时的正确性和可行性。
All above proves that the obtained parameters are right and usable, and provides a powerful reference for calculating this kind of structures.
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.
方法：采用分子力学和分子动力学计算程序，考察1：1摩尔比时的各种包结情形。
METHOD: the molecular mechanics and molecular dynamics programs were employed to calculate the inclusion cases of cyclodextrins to artemisinins at molar ratio being 1:1.
本文推导了电负性电荷与静电势电荷的关系， 并把电负性电荷用于分子力学计算。
The relationship has been derived between the electronegative charge and the electrostatic potential charge of in this paper.
分子力学的研究发现了芘l B膜的可能结构，计算过程和结果可由分子图形程序同步显示。
Molecular mechanics investigation was applied to find the most probable configuration of pyrene LB film, and the calculation processes and results were shown by molecular graphics.
从分子力学角度出发，用微观统计学的方法分析处于平衡状态时无结构土壤中水的力学特征。
Soil water distribution in balance state is studied by using statistical methods, based on the theory of molecular mechanics.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
应用量子化学MNDO程序及分子力学MMP2程序，确定了一些未知磺酰胺类常咯啉的分子力学参数。
Using quantum mechanics MNDO program and molecular mechanics MMP2 program, we determined some unknown molecular mechanical parameters in sulfonamide compounds.
那么用分子力学来研究表面吸附中的物理吸附过程忽略化学吸附，到底会对最终的吸附分析造成多大的误差呢？
Then how degree the errors can be created for the final adsorption analysis when the molecular mechanics was used to study the physisorption process but do not consider the chemical adsorption?
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
利用同源模建的方法，借助分子力学优化、分子动力学模拟退火设计构建了删除部分氨基酸序列的蓖麻毒素A链突变体（MRTA）。
Using homology method, mutant ricin toxin A-chain(MRTA) deleting part of amino acid sequence was modeled by molecular mechanics optimization and molecular dynamics simulated annealing.
表皮生长因子受体的三维结构通过同源蛋白模建的方法得到，而抑制剂和靶酶结合复合物结构则通过分子力学和分子动力学结合的方法计算得到。
The 3d structure of EGFR was constructed using homology modeling, and the complex structures between receptor and ligands were predicted by using molecular mechanics and molecular dynamics.
采用分子力学、分子动力学方法模拟研究了甘氨酸分子在单壁纳米碳管中的吸附和扩散行为，并对甘氨酸分子在纳米碳管中的构象和能量进行了优化。
Molecular Mechanics and Molecular dynamics have been performed to study the adsorption and the diffusion, and optimize the configuration and the energy of glycine molecules in carbon nanotubes.
采用分子力学和量子化学方法对某些作用于脑啡肽酶的硫乙内酰脲衍生物 （YL -2、YL -12、YL -3和YL -11）的化学结构进行了分子模拟和量化计算。
The chemical structure of YL-2, YL-12, YL-3 and YL-11, some of the Thiohydantion Derivatives, antibody of Enkephalinase, were simulated by the calculation of molecular mechanics and quantum chemistry.
采用分子力学和量子化学方法对某些作用于脑啡肽酶的硫乙内酰脲衍生物 （YL -2、YL -12、YL -3和YL -11）的化学结构进行了分子模拟和量化计算。
The chemical structure of YL-2, YL-12, YL-3 and YL-11, some of the Thiohydantion Derivatives, antibody of Enkephalinase, were simulated by the calculation of molecular mechanics and quantum chemistry.
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