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    Balanced and Efficient Precise Force Field ff03CMAP of Intrinsically Disordered and Folded Proteins

报告人Dr. Hai-Feng Chen

Professor, State Key Laboratory of Microbial metabolism, Department of Bioinformatics and Biostatistics, National Experimental Teaching Center for Life Sciences and Biotechnology, College of Life Sciences and Biotechnology, Shanghai Jiao Tong University

*Email: haifengchen@sjtu.edu.cn



主持人: 裴剑锋 研究员

摘 要: Intrinsically disordered proteins (IDPs) or intrinsically disordered regions have not fixed tertiary structure, but play key roles in signal regulation, molecule recognition, and drug target. However it is difficult to study the structure and function of IDPs by traditional experimental methods because of their diverse conformations. Limitations of current generic protein force fields were reported in the previous simulations of IDPs. We have also explored to overcome these limitations by developing precise force fields to correct the dihedral distribution for all 20 naturally occurring amino acids, and environmental specific residues to further improve the quality in the modeling of IDPs. Extensive tests of IDPs and unstructured short peptides show that the simulated Cα chemical shifts with the precise force field are in quantitative agreement with those from NMR experiment and are more accurate than the base generic force field. Furthermore, the simulation effectiveness is also higher than other force fields. These findings confirm that the newly developed precise force field can improve the conformer sampling of intrinsically disordered proteins. 


陈海峰,上海交通大学生命科学技术学院教授,博士生导师。Chemical Biology & Drug Design 杂志副主编。上海市浦江人才。本科毕业于西安交通大学,硕士毕业于四川大学,博士毕业于法国巴黎第七大学。在加州大学尔湾分校进行博士后研究。主要从事天然无规蛋白的精准分子力场以及计算机辅助创新药物发现。最近发展的分子力场受到美国加州大学圣地亚哥分校的美国科学院院士Andrew McCammon实验室等国内外研究机构的广泛关注。迄今为止已在JACS, PNAS, BioinformaticsNAR等国际著名学术期刊发表了100多篇SCI论文。分别获上海市科技进步一等奖及教育部自然科学二等奖。主持四项国家自然科学基金面上项目两项国家重点研发计划子课题。课题组介绍见http://cbb.sjtu.edu.cn/~hfchen/