Method a coarse grained molecular dynamics method is adopted to simulate the collapse of the biomolecules with two kinds of sequence composition.
方法基于粗粒化分子动力学模拟方法，研究均匀分子链和非均匀分子链的自组织坍塌过程。
By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.
采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。
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。
The effect of urea and water molecular to the S-peptide conformational transition in the protein sample was studied with all atom model by molecular dynamics method.
采用分子动力学方法和全原子模型研究尿素和水分子对模型蛋白s -肽链结构转化的影响。
Using molecular dynamics method combining with two-temperature model, the progress of femtosecond laser-metal interaction is described completely at both continuum and atomistic length scales.
采用耦合一维双温模型的分子动力学方法，从连续及原子级的角度详尽描述了飞秒激光与金属的相互作用过程。
A simulation method of molecular dynamics is introduced to simulate the interface crack initiation, from which the correlations between the interface stress and the interface fracture are acquired.
采用分子动力学模拟方法，可以对结合材料的界面起裂过程进行模拟，从而获得结合材料界面应力和界面破坏之间的关系。
By using molecular dynamics(MD) method, the axial tension and compression of the (10,10) carbon, BN nanotubes and nanopeapods were simulated.
采用分子动力学方法，模拟了（10，10）碳、氮化硼纳米管及纳米豆荚的轴向拉伸与压缩。
Cyclic mapping and reduction recursive bisection method were used to parallel the molecular dynamics.
分别用循环映射法和简化递归对剖法实现了分子动力学的并行计算。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
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）。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
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。
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 MD (Molecular dynamics) method is used to investigate the he (Hydrogen Embrittlement) fracture of single-crystal and twin-crystal aluminum under tension.
采用分子动力学方法模拟了铝单晶、双晶及其含氢模型在拉伸条件下的力学特性。
We employ the algebraic method to study the molecular highly excited vibration, especially the dynamics of dissociation and transition states.
本文利用代数方法研究了分子高激发振动态，尤其是过渡态和解离态的动力学。
It was discovered that this kind of calculation method can make molecular dynamics calculation quickly about 2.5 times.
发现使用这种计算方法，可使分子动力学计算加快约2.5倍。
With Embedded Atom Method, the surface effects of monocrystalline nickel wire and nickel film under uniaxial tension are studied by Molecular Dynamics.
对单晶镍纳米丝、纳米薄膜零温准静态拉伸破坏过程进行了分子动力学模拟。
The conductivities in Fluoroborate glasses were calculated by molecular dynamics simulation method at near and higher than glass transition temperatures.
用分子动力学模拟方法，计算了氟代硼酸锂玻璃的电导率。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
By the use of molecular dynamics (MD) method, the axial compressive process of both perfect and defective single-walled BN nanotubes was simulated.
采用分子动力学方法，分别模拟了完好的和含有缺陷的氮化硼纳米管的轴向压缩过程。
Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.
介绍了用分子动力学模拟与热力学积分法相结合 ，模拟蛋白质与配体的绝对结合自由能的方法 。
In this paper, the binding free energy between HIV protease and inhibitor is calculated by molecular dynamics simulation with MM-PBSA method.
采用分子动力学模拟和MM -PBSA相结合方法计算了HIV蛋白酶和抑制剂的结合自由能。
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。
Time-depended quantum wave packet method has became a major method of studying molecular reaction dynamics.
量子含时波包方法现在已经成为研究分子反应动力学的一个主要的理论方法。
The Cu nanoclusters with atom number of 13-1 055 have been studied by molecular dynamics simulation method.
利用分子动力学研究了原子数为13～1 055的铜纳米团簇。
Elastic dynamics method predicts that stress wave has remarkable effects on dynamic buckling of the nano crystal copper wire. Comparison with molecular dynamics resu...
用弹性动力学理论分析了应力波传播对纳米铜线的动力屈曲的影响，并与分子动力学模拟的结果进行了比较。
The present dissertation investigates the slip phenomenon and its effect on micro - and nanoscale flows by molecular dynamics simulation method.
本文主要采用分子动力学方法研究了滑移现象及其对亚微米尺度气体流动和纳米尺度液体流动的影响规律及其机制。
A new method for the acceleration of MD (molecular dynamics) simulation of ion implantation into crystalline targets is presented.
提出了一种用于分子动力学(MD)模拟晶体靶材料中离子注入的加速算法。
The molecular dynamics simulation method has been used to study the relation between the melting temperature and the cohesive energy of Pb nanofilms.
本文利用分子动力学方法研究了铅纳米薄膜的熔化温度与结合能的关系。
Elastic dynamics method predicts that stress wave has remarkable effects on dynamic buckling of the nano crystal copper wire. Comparison with molecular dynamic...
用弹性动力学理论分析了应力波传播对纳米铜线的动力屈曲的影响，并与分子动力学模拟的结果进行了比较。
Elastic dynamics method predicts that stress wave has remarkable effects on dynamic buckling of the nano crystal copper wire. Comparison with molecular dynamic...
用弹性动力学理论分析了应力波传播对纳米铜线的动力屈曲的影响，并与分子动力学模拟的结果进行了比较。
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