Elezgaray J, Sanejouand Y H
Centre de Recherche Paul Pascal, Pessac, France.
Biopolymers. 1998 Dec;46(7):493-501. doi: 10.1002/(SICI)1097-0282(199812)46:7<493::AID-BIP7>3.0.CO;2-S.
We study a dynamical model for the large-scale motions of bovine pancreatic trypsin inhibitor in vacuum. The model is obtained by projecting Newton equations onto some set of anharmonic modes. We compare the statistics of the so-obtained trajectories with those obtained by standard techniques, and conclude that our dynamical model is able to reproduce fairly well the average properties of the large-scale motions of this protein. Moreover, it allows for time steps one order of magnitude larger than the standard ones.
我们研究了牛胰蛋白酶抑制剂在真空中大规模运动的动力学模型。该模型是通过将牛顿方程投影到一组非谐模式上得到的。我们将如此获得的轨迹的统计数据与通过标准技术获得的统计数据进行比较，并得出结论，我们的动力学模型能够相当好地再现这种蛋白质大规模运动的平均特性。此外，它允许的时间步长比标准时间步长大一个数量级。
