| 小蛋白天然结构与折叠速度关系的分子动力学模拟研究 |
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| 引用本文： | 赵立岭,王吉华,窦相华,苏希玉. 小蛋白天然结构与折叠速度关系的分子动力学模拟研究[J]. 山东大学学报(理学版), 2005, 40(4): 114-117 |
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| 作者姓名： | 赵立岭 王吉华 窦相华 苏希玉 |
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| 作者单位： | 德州学院,生命科学与技术研究所,山东,德州,253023;曲阜师范大学,物理工程学院,山东,曲阜,273100;德州学院,生命科学与技术研究所,山东,德州,253023;曲阜师范大学,物理工程学院,山东,曲阜,273100 |
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| 基金项目： | 国家自然科学基金重点资助项目（90403120） |
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| 摘 要： | 用分子动力学模拟方法研究了小蛋白天然结构集合与其折叠速度的关系．根据蛋白质内存在接触的不同定义方式．利用分子动力学模拟方法得到了10个小蛋白的一系列构象集合，分析了其拓扑参数与折叠速度的关系，并与PDB单构象的情况进行了比较．用含主链重原子的方式定义接触，所计算的结果较好，天然结构集合所计算的拓扑参数与蛋白质折叠速度的关系可以更真实地反映实际情况．
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| 关 键 词： | 小蛋白天然结构集合 二态小蛋白 折叠速度 分子动力学模拟 |
| 文章编号： | 1671-9352（2005）04-0114-04 |
| 收稿时间： | 2004-10-29 |
| 修稿时间： | 2004-10-29 |
Study of molecular dynamics simulations on the relation between small protein native structure and its folding rate |
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| ZHAO Li-ling,WANG Ji-hua,DOU Xiang-hua,SU Xi-yu. Study of molecular dynamics simulations on the relation between small protein native structure and its folding rate[J]. Journal of Shandong University, 2005, 40(4): 114-117 |
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| Authors: | ZHAO Li-ling WANG Ji-hua DOU Xiang-hua SU Xi-yu |
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| Abstract: | The relation between folding rate and native structure ensemble of small protein was studied with molecular dynamics simulations. A series of conformations ensembles of ten small proteins were obtained from molecular dynamics simulations depending on the different definition of contact inside protein. The relation between topological parameters of ensembles and folding rate was studied, and the results were also compared with those from PDB single conformation. The pertinences with contact definition of main-chain atoms are better than others, and the relation between topological parameter obtained from native structure ensembles and folding rate can truly reflect the fact, |
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| Keywords: | small protein native structures ensemble small two-state protein folding rate molecular dynamics simulation |
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