Roles of hyper-anisotropic dynamics and frustration on protein function investigated in sub-msec order

为了在较宽的时间和空间范围内阐明蛋白质的详细功能原理，我们重点研究了纳秒级到亚毫秒级的动力学，通过分子模拟观察了与功能相关的蛋白质动力学，并研究了系统的超各向异性和阻挫。我们还发展了从大规模并行模拟中计算自由能景观和提取高维动力学中相关运动的方法，并用它们来研究蛋白质动力学与功能之间的关系。

To elucidate the detailed protein functional principle in broad time and space ranges, we focused on the dynamics of nano to sub-milli sec order, observed function relevant protein dynamics by molecular simulation, and studied the hyper anisotropy and frustration of the systems. We also have developed the methods to calculate free energy landscape from massive parallel simulations and to extract correlated motions in high dimensional dynamics and used them to investigate the relation between protein dynamics and function.