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Enhanced Sampling and Metastable State Analysis of Biologic Molecules

 

Prof. Xin Zhou (周昕 教授)

School of Physics,

University of Chinese Academy of Sciences, Beijing

  Email: xzhou@ucas.ac.cn

 
Abstract: Complex fluids and biological polymers, such as solution of proteins or DNA, have very rugged potential energy surface in their conformational spaces. The simulations of equilibrium properties and dynamical behaviors in these systems are usually difficult due to too long required simulation time. We develop some simulation techniques, such as temperature walking on continuous paths, re-weighting ensemble dynamics simulations, for enhanced sampling in these systems. A direct network representation in high-dimensional conformational space, based on meta-stable states and interstate transitions, is also presented to accelerate the molecular dynamics simulations and to understand results of simulations. We illustrate the application of the techniques in Lattice spin models, Lennard-Jones fluids, and polypeptide.
 
报告人简介: 周昕,中国科学院大学物理学院教授,中国科学院“百人计划”入选者。2001年中国科学院理论物理研究所博士。2001年-2003年日本东京工业大学JSPS Fellow;2003-2005年德国马普高分子研究所Humboldt Fellow;2005-2008美国Los Alamos 国家实验室研究助理;2008-2011年韩国亚太理论物理中心(APCTP)独立研究组负责人,韩国蒲项工业大学(POSTECH)物理系兼职教授。2011年至今为中国科学院大学教授。主要从事分子动力学计算机模拟软物质与生物高分子等的平衡态与动力学,以及纳米材料、低维系统的计算模拟,和非平衡统计物理理论等方面的研究。在Phys. Rev., J Phys. Chem, J Chem. Phys., Europhys. Lett. 等杂志上发表30多篇研究论文。
 
Date&Time: June 5, 2014 (Thursday), 10:00 - 11:00 a.m.
Location: 610 Meeting Room


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