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时间:2017年6月13日(星期二)下午4:00
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Enabling Long-Timescale Sampling of Protein Motions

( 2017-06-15 )

  【报  告  人】Lianqing Zheng, Associate Research Professor

  Institute of Molecular Biophysics,

  Florida State University, USA

  【时     间】2017年6月16日(星期五)下午4:00

  【地     点】力一楼227会议室

  Abstract: Achieving accurate prediction of free energy using molecular dynamics simulations has been a central topic in computational biophysics in the past few decades. However, it is still very challenging due to slow environment responses in biological systems. Local, fast events are often enslaved by global, slow motions. Without sufficient sampling of the essential long-timescale motions, the simulation results are often incorrect and even misleading in some cases.

  We introduce the recently developed orthogonal space sampling (OSS) method to effectively and accurately sample inter-coupled multi-timescale protein motions. The new method allows for energy flow to be selectively accelerated so as to efficiently activate essential degrees of freedom that are unknown a priori and thereby enables robust sampling of long-timescale motions that enslave target consequential events. The OSS method can be applied for chemical perturbation and geometrical perturbation based free energy sampling; in addition, based on our solvation force energy landscape model, it can enable general "predictive" sampling of protein functional dynamics. Challenging case studies will be presented in this talk.

  Biography: After receiving his Bachelor degree from the Department of Mechanics and Mechanical Engineering at USTC in 1998, Lianqing Zheng pursued his graduate study in the Department of Mechanical Engineering at the University of Rochester (Rochester, New York). His doctoral thesis focused on UV-laser-induced densification of fused silica, which was done using molecular dynamics simulations. After graduation, he first moved on as a postdoc at the University of Missouri-Columbia, studying the melting mechanism of molecular crystals, especially energetic materials, and then finally settled down at Florida State University. Since 2007, he has been a member of a very vibrant research group in the Institute of Molecular Biophysics at FSU, studying proteins and developing methods to achieve quantitative predictions using molecular dynamics simulations.

  


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