| 约化密度矩阵和蛋白质研究中的原子对势能 |
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| 引用本文： | 李勇超,曾宗浩.约化密度矩阵和蛋白质研究中的原子对势能[J].分子科学学报,2005,21(6):34-37. |
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| 作者姓名： | 李勇超 曾宗浩 |
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| 作者单位： | 中国科学院生物物理研究所,北京,100101 |
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| 摘 要： | 讨论为得到在蛋白质折叠和结合研究中所使用的原子对势能,应该建立怎样的物理化学模型和如何应用统计力学．在尽力澄清统计方法背后的物理化学模型的同时,强调了使用平均力势的优点,和应用二阶约化密度矩阵正确计算了平均力势的公式．
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| 关 键 词： | 蛋白质折叠和结合 原子对势能 平均力势 统计势能 基于知识的势能 |
| 文章编号： | 1000-9035(2005)06-0034-04 |
| 收稿时间： | 11 15 2005 12:00AM |
| 修稿时间： | 2005年11月15 |
Reduced density matrices and pair potentials in protein folding and binding |
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| LI Yong-chao,ZENG Zong-Hao.Reduced density matrices and pair potentials in protein folding and binding[J].Journal of Molecular Science,2005,21(6):34-37. |
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| Authors: | LI Yong-chao ZENG Zong-Hao |
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| Institution: | Institute of Biophysics, Chinese Academy Sciences,Beijing 100101,China |
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| Abstract: | It is discussed that how to construct the physicochemical models and how to use statistical mechanics for the purpose of obtaining pair-potentials used in protein folding and binding from statistical data. While making the physicochemical models as clear as possible, the advantages of using the methods of "potential of mean force" are stressed and formulas for using these methods are given by making use of the second order reduced density matrices. |
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| Keywords: | protein folding and binding pair-potentials potential of mean force statistical potentials knowledge based potentials |
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