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实验表明，分子力为吸引力和排斥力的矢量和。Experiments show that the molecular force of attraction and repulsion of the vector.

选择适于有机高分子的DREIDING分子力场，根据模型的原子类型，参照文献数据修改其力场参数。DREIDING was chosed as force field and its parameters is modified according to the published data.

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本文提出了一套用模型势函计算多原子分子力场的方法。A method of calculating force field of polyatomic molecule with model potential function is presented.

本文对芘LB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.

概述了近年来利用基于原子力显微镜的单分子力谱研究单个高分子分子内及分子间作用力的进展。A review is given on the development of single molecule polymer force studies by AFM-based SMFS in recent years.

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.

用分子力学方法研究了硫代双烯型过渡金属螯合物溶剂效应的分子模型及定量性能关系。The molecular dynamics simulations of the solvent effect of dithiolato metal complex dyes were studied by molecular mechanics method.

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你们可以看到我们这个,分子力有两个未配对电子,一个在π2px星，一个在π2py星轨道。You can see that we have two unpaired electrons in this molecule here one in the pi 2 p x star, and one in the pi 2 p y star orbital.

它的出现，立即引起了科学家广泛的兴趣和研究，也为分子力的教学提供了一个实例，还拓宽了学生的科学视野。It arouses intensive interest and research from scientists, and it also provides a living example for the teaching of molecular force.

在论文的第二章，我们利用单分子力谱仪器研究了凝聚糖，β-1，3连接的右旋吡喃糖环葡聚糖的超分子结构的机械力学性质。In my second chapter, we introduced curdlan, a β-1,3 linked D-glucose and its derivative CM-curdlan, and analyzed their mechanics by AFM.

当我们在分子力只有一个单键时，你可以随意旋转，你可以让它转起来，没有什么东西能固定住它。When we have just a single bond in them molecule, you have all the free rotation you want, you can just spin it around, there's nothing keeping it in place.

分子之间的相互作用产生分子力，阐述表面张力形成的基本原理。对表面张力系数的测量进行分析，讨论提高测量精度的方法。The reciprocity of molecules produces molecular force. This article expounded the principle and measurement method of surface tension, analyzed of measurement precision.

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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.

分子力学的研究发现了芘LB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.

巴基斯坦正在设法缓和西方国家和它的邻国认为它是恐怖分子藏身之地的担忧，而阿富汗则由于叛乱分子力量的加强而处于困境。Pakistan is trying to allay heightened concerns in the West and among its next-door neighbors that it is a haven for terrorists, while Afghanistan is beset by a strengthened insurgency.

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.

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?