高效分子动力学模拟方法的开发及其在生物分子体系中的应用



活动地点:校本部E106

活动时间:2017-12-08 10:30:00

报告题目(Title):The Development of Effective Molecular Dynamics Simulation Methods and Their Application in Biomolecular Systems(高效分子动力学模拟方法的开发及其在生物分子体系中的应用)

报 告 人(Speaker):: Qiang Shao (Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China,中科院上海药物研究所)

报告时间(Time):2017年12月8日(周五)10:30-11:30

报告地点(Place):校本部E106 (ICQMS conference room)

邀 请 人: Jeffrey Reimers,任伟,李永乐

报告简介(Abstract):Biomolecular systems are inherently dynamic which display a broad range of structural dynamics in functional motions spanning from protein folding, allosteric regulation, to ligand binding, etc. These conformational transitions involve barrier-crossing transitions on the complex free-energy surfaces, which are difficult to sample in brute-force all-atom molecular dynamics (MD) simulations. Although the application of specialized computer hardware has extended the time scale of the MD simulations toward hundreds of microseconds or longer, efficient enhanced sampling algorithms are still useful to simulate biomolecular rare events, especially on general-purpose computers. We tried to develop multiple enhanced sampling methods that are hopefully to be easily set up and meanwhile computationally inexpensive. In this talk, I will summarize our works on the developed enhanced sampling methods and their applications in the theoretical investigation of protein structure modeling, protein folding and conformational transitions.