| 生物大分子的自由能计算方法 |
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| 引用本文： | 陈长军,黄延昭,肖奕.生物大分子的自由能计算方法[J].生物物理学报,2011(5):395-402. |
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| 作者姓名： | 陈长军 黄延昭 肖奕 |
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| 作者单位： | 华中科技大学物理学院生物分子物理与模拟小组; |
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| 基金项目： | supported by grants from The National Natural Science Foundation of China(30800166,30870678 and 30525037)~~ |
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| 摘 要： | 在本文中,我们总结了计算生物物理中广泛使用的经典的自由能计算方法,主要可以归纳为三大类:第一类是基于过渡态理论,利用路径系综得到自由能的方法;第二类方法采用一些经验势来补偿自由能表面达到均匀采样的目标;最后一种是将整个转换径分段计算,然后拼接完成得到完整自由能的方法.通过详细介绍自由能计算的重要性和实施细节,希望能够让...
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| 关 键 词： | 自由能 约束势 优化路径 分子动力学 |
Free Energy Calculation Methods of Biomolecules |
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| CHEN Changjun,HUANG Yanzhao,XIAO YiBiomolecular Physics , Modeling Group,School of Physics Huazhong University of Science , Technology,Wuhan ,China.Free Energy Calculation Methods of Biomolecules[J].Acta Biophysica Sinica,2011(5):395-402. |
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| Authors: | CHEN Changjun HUANG Yanzhao XIAO YiBiomolecular Physics Modeling Group School of Physics Huazhong University of Science Technology Wuhan China |
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| Institution: | CHEN Changjun,HUANG Yanzhao,XIAO YiBiomolecular Physics and Modeling Group,School of Physics Huazhong University of Science and Technology,Wuhan 430074,China |
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| Abstract: | In this paper,we summarize the most typical free energy calculation methods widely used in the biology-related problem.These methods can be divided into three categories: The first is based on transition state theory and use transition path ensembles to get the free energy along some order parameters.The second builds some experiment potential to complement the real free energy curves,like basins and peaks,so that the molecule could samples along order parameters successfully.The last category computes the ... |
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| Keywords: | Free energy Restraint potential Optimized path Molecular dynamics |
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