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发信人: apollo (ant(小蚂蚁啃骨头)), 信区: ZCAM.THU
标  题: [学术报告]Rice大学马剑鹏教授(清华千人)生物物理学术报告
发信站: 水木社区 (Mon Apr 18 15:19:21 2011), 站内

Algorithms for Enhanced Sampling and Applications in Protein Folding in Explicit Solvent

Jianpeng Ma

Lodwick T. Bolin Professor in Biochemsitry
Department of Biochemistry and Molecular Biology, Baylor College Medicine
Department of Bioengineering, Rice University, Houston, Texas, USA

时间：4月19日 10:30（周二上午）
地点：科学馆104会议室

We report a single-copy tempering method for simulating large complex systems. In a generalized ensemble, the method uses runtime estimate of the thermal average energy computed from a novel integral identity to guide a continuous temperature-space random walk. We first validated the method in a two-dimensional Ising model and a Lennard-Jones liquid system. It was then applied to folding of three small proteins, trpzip2, trp-cage, and villin headpiece in explicit solvent. Within 0.5 ~ 1 microsecond, all three systems were folded into atomic accuracy: the alpha carbon root mean square deviations of the best folded conformations from the native states were 0.2, 0.4, and 0.4 ?, for trpzip2, trp-cage, and villin headpiece, respectively. Results of folding of larger proteins will also be discussed.

马剑鹏教授是美国贝勒医学院生物化学系和Rice大学生物工程系教授，贝勒医学院Lodwick T. Bolin 生物化学讲席教授，美国物理学会会员。他的研究领域包括复杂大分子多分辨率/多尺度模拟，蛋白质晶体结构细化，蛋白质结构预测等，马剑鹏教授是Michael E. DeBakey, M.D., Excellence in Research Award和Hackerman Award等多项奖项的获得者。马剑鹏教授于2010年正式受聘为清华大学千人计划。
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