【摘要】 以6种不同的方式来定义蛋白质内存在的接触,进而运用分子动力学模拟等不同方法,对10个小蛋白进行分析,研究了不同的接触定义及不同的拓扑参数计算方法下,蛋白质的折叠速度与其拓扑参数的关系.结果表明,用含主链重原子的方式定义接触,所计算的拓扑参数与蛋白质折叠速度的相关性较好;用含侧链原子的方式定义接触,得到的拓扑参数与β型蛋白质的折叠速度的相关性较好.对不同的蛋白质,其拓扑结构与相应折叠速度间的相关程度不同.更多还原

【Abstract】 In this paper,we define contact inside protein with six different ways,and study ten small proteins with molecular dynamics simulation technique to reveal the relation between protein folding rate and topological parameter under different contact definitions and different calculation methods of topological parameter.By studying 17 small proteins,we investigate the relation between folding rate and topological parameter of different types of protein under dif- ferent contact definitions.The result is that the pertinences between the topological parameters with contact definition having relation to main-chain atoms and the folding rates are better than others;As forβproteins,the pertinences between the topological parameters with contact defini- tion having relation to side-chain atoms and the folding rates are better than others.Another conclusion is that the correlative degree of topological structure and folding rate is different with different proteins.更多还原