...上一内容 下一内容 回主目录 返回 2012-7-18 分子动力学模拟 基本原理： 分子动力学模拟(molecular dynamics simulations)是 一种用来计算一个经典多体体系的平衡和传递性质的方 法。
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the molecular dynamics simulations 分子动力学模拟
tight binding molecular dynamics simulations 紧束缚分子动力学模型
Molecular dynamics simulations are able to achieve equilibrium with various chain lengths under different temperature.
发现在不同链长和不同的温度范围内,分子动力学的模拟均能达到平衡状态。
参考来源 - 防文物风化的材料设计与适用性研究For the studies described in the second chapter, basic theory and computational methods of homology modeling, molecular mechanics, molecular dynamics simulations, molecular docking and three-dimensional quantitative structure-activity relationships (3D-QSAR) were briefly introduced.
第二章中我们对同源模建、分子力学、分子动力学、分子对接和三维定量构效关系(3D-QSAR)原理和方法作了简单介绍。
参考来源 - 人类神经氨酸酶N1活性中心与配体相互作用的理论研究·2,447,543篇论文数据，部分数据来源于NoteExpress
With such a system one can run short ab initio molecular dynamics simulations for perhaps up to 100 ps.
在这样的体系里面，可以进行一个短的从头算来进行分子动力学模拟，或许可以达到100 ps。
The molecular dynamics simulations were adopted to investigate the mechanism of magnetization increasing injection.
采用分子动力学模拟方法，从分子水平对磁化增注的机理进行了模拟研究。
Evaporation and condensation in the liquid vapor coexistent system are studied with molecular dynamics simulations.
采用分子动力学方法研究了气液共存体系的蒸发与凝结现象。
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