Study on rotation mechanisms of F1 molecular motor using molecular simulations

本研究采用分子模拟的方法研究了F1分子马达的转动机理。用平衡分子动力学和自由能分子动力学模拟分析了F1分子马达发动机B亚基的构象变化。进一步，基于分子动力学模拟结果和统计热力学理论应用于XBr络合物，提出了分子马达分子马达通过亚基间的堆积交换诱导旋转运动的堆积交换模型。

In this study, the rotation mechanism of the F1 molecular motor was investigated using molecular simulations. Conformational changes in the B subunit, an engine of the F1 molecular motor, were analyzed using equilibrium and free-energy MD simulations. Further, based on the results of MD simulations and statistical thermodynamics theory applied for the XBR complex, the packing exchange model, in which the exchange of inter-subunit packing induces the rotational motion of the molecular motor, was proposed.