蛋白质分子多尺度模型的比较研究

Comparative Study on Multi-scale Models of Protein

多尺度模型是分析蛋白质结构-功能关系的有效方法。采用分子动力学和粗粒化模型从不同尺度分别计算了Pin1肽脯氨酰顺反异构酶的残基波动性,运动交叉相关和低频运动模式。两种模型均能较好描述实验结构附近的运动特征,而分子动力学方法更准确地模拟了突变后引起的构象变化。

Multi - scale models are effective tools for analysis of protein structure - function relationship. In this work,the molecular dynamics and coarse grained model are applied to investigate the Pinl PPIase domain. The root mean square fluctuation, dynamical cross - correlated motion and slow functional motion are calculated by using these multi - scale models, respectively. Both two models can describe the dynamics properties of the experiment structures. The molecular dynamics model simulates the conformational changes caused by mutation more accurately than the coarse grained model.