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）。
The effects of initial different crystal lattice of simulated system on balance temperature and cut-off radius on total balance energy were discussed in NVE ensemble by molecular dynamics simulation.
本文应用分子动力学模拟方法，讨论了NVE系综中不同初始晶格类型对模拟系统平衡温度和截断半径对模拟系统平衡总能的影响。
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。
This paper summarizes some of the domestic research results in recent years, focus on the molecular dynamics simulations and simulated folding process.
本文总结了国内近几年的一些研究成果，重点讲述了分子动力学模拟和折叠过程的模拟。
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。
The survival, ionization, dissociation and coulomb explode dynamics of a one-dimensional model of molecular hydrogen H2 under intense ultrashort laser pulses were classically simulated.
利用经典理论采用辛算法计算了一维氢分子在超短强激光脉冲作用下的存活、电离、解离和库仑爆炸的动力学行为。
The survival, ionization, dissociation and coulomb explode dynamics of a one-dimensional model of molecular hydrogen H2 under intense ultrashort laser pulses were classically simulated.
利用经典理论采用辛算法计算了一维氢分子在超短强激光脉冲作用下的存活、电离、解离和库仑爆炸的动力学行为。
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