Computer Molecular Dynamics(CMD) methods are playing an increasingly important role in the investigation of the structure and properties of materials. 王禹计算机分子动力学(CMD)方法在对材料的结构和性质的研究中正扮演着一个重要的角色。
To make rational structural optimization and design for GK compounds, we also carried out related study of the GK substrate-catalyzing mechanisms on the basis of computer molecular dynamics simulations. 为了对GK化合物进行合理的结构改造和设计,在计算机分子动力学(CMD)模拟基础上,我们通过定点突变研究了GK与底物的可能作用机理。
Computer simulation using molecular dynamics are increasingly used in biomolecular simulations. 分子动力学的计算机模拟方法被越来越多得应用于生物大分子的模拟。
Along with the development of computer science, molecular dynamics simulation provided a way to investigate the micro behavior of the molecules of real gases. 随着计算机科学的发展,分子动力学模拟技术为研究实际气体的微观性质提供了有力的工具。
Interatomic potentials are the important method to research materials in the microscopic scale, and they are the basis of computer simulation like molecular dynamics. 原子间势是在微观层次上研究材料性能的重要手段,是分子动力学等计算机模拟方法的基础。