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2011年学术活动

生物成像中心系列报告:Computational Investigation of Molecular Machinery: Structure, Dynamics, and Function

发布时间:2011年11月06日

报告题目:Computational Investigation of Molecular Machinery:  Structure, Dynamics, and Function

报告人:Yanxin Liu, University of Illinois at Urbana-Champaign

时间:10:00 am,Nov. 9th,2011

地点:9408会议室

主持人:孙飞

摘要:

Molecular dynamics simulation has been successfully applied to  many biological systems to investigate the relation between structure, dynamics, and unction. I will present what we can learn from  molecular dynamics simulation through two case studies:protein folding  and motor proteins.In the case of protein folding, a five-helix bundle  lambda repressor fragment is chosen as a model system. It is known to  be a fast folding protein experimentally with folding time 15  microseconds. The protein folded ab initio into its native state in  the simulation, revealing the folding process with unprecedented  spatial and temporal resolution,  rendering it as the largest protein  one can fold on a computer. For the motor protein, stepping mechanism  of myosin VI is investigated. We demonstrated how myosin VI realize  its large step size with a short lever arm (or legs).  If time  permits, I will give a brief introduction of molecule dynamics  flexible fitting (MDFF),  a computational method that can fit high- resolution X-ray crystallographic structure into cryo-EM density maps.

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