Whether the studies of the surface adsorption with the molecular mechanics is actually feasible?
用分子力学来研究表面吸附究竟是否可行呢？
Both molecular mechanics and molecular graphics were used to study and predict the structure of pyrene LB film.
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。
Soil water distribution in balance state is studied by using statistical methods, based on the theory of molecular mechanics.
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。
Based on the principle of molecular mechanics, the total system potential energy of SWCNT, subjected to torsion only, is obtained.
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。
Using quantum mechanics MNDO program and molecular mechanics MMP2 program, we determined some unknown molecular mechanical parameters in sulfonamide compounds.
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。
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.
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。
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.
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。
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.
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）。
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.
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。
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.
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。
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?
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？
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、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。
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 relatively new discipline of molecular gastronomy, especially, relies on understanding the mechanics of aroma to manipulate flavor for maximum impact.
尤其是分子美食学，它是一门相对较新的学科，依赖于对香气作用机制的理解，从而最大限度地利用香气。
So, molecular orbital theory, on the other hand, is based on quantum mechanics.
另一方面分子轨道理论，是基于量子力学的。
In this article, we systematically review several general molecular simulation methods: quantum mechanics methods, Monte Carlo method and molecular dynamics method.
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 paper, the symmetry analysis method is used to compute and analyse the rotation inertia, polarizability, selection rule in mechanics, electricity, atomic and molecular spectroscopy.
本文用对称分析方法，分析计算了力学、电学、固体物理学、原子和分子光谱学中的转动惯量、极化率、选择定则等。
Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry.
将量子力学应用于原子结构，分子键及光谱学即形成量子化学。
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.
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。
In particular, it is emphasized that the physical mechanics method, the theoretical basic of which is the atomic and molecular theory, is important to the radiation characteristic research for plume.
特别对以原子分子理论为基础的物理力学方法研究尾喷焰辐射特性的重要性进行了论述。
On this basis, the mechanics of electronic transition in these molecules has been discussed through molecular orbital analysis.
在此基础上通过轨道分析，探索了分子内部电子跃迁的机理。
Due to the fact that VMIB inherited the advantages of traditional mechanics and the molecular dynamics, it made the numerical simulation of material failure more efficient and easier.
由于VMIB模型兼顾了连续介质力学和分子动力学的特点，这使得材料破坏的数值模拟变得更为简单和高效。
It implicitly assumes that the physics of complex systems as observed is connected to fundamental physical laws represented at the molecular level by Newtonian mechanics or quantum mechanics.
它含蓄以为复杂系统的物理学而遵守连接基本物质法在分子水平以牛顿力学或者量力学描述。
Molecular Quantum Mechanics established itself as a classic as soon as the original edition appeared.
原版一出版，分子量力学就确立自己作为一部经典作品的地位。
Molecular Quantum Mechanics established itself as a classic as soon as the original edition appeared.
原版一出版，分子量力学就确立自己作为一部经典作品的地位。
应用推荐