Noguti T, Go N
Computation Center, Faculty of Engineering, Kyushu University, Fukuoka, Japan.
Proteins. 1989;5(2):104-12. doi: 10.1002/prot.340050204.
Conformational fluctuations in a globular protein, bovine pancreatic trypsin inhibitor, in the time range between picoseconds and nanoseconds are studied by a Monte Carlo simulation method. Multiple energy minima are derived from sampled conformations by minimizing their energy. They are distributed in clusters in the conformational space. A hierarchical structure is observed in the simulated dynamics. In the time range between 10(-14) and 10(-10) seconds dynamics is well represented by a superposition of vibrational motions within an energy well with transitions among minima within each cluster. Transitions among clusters take place in the time range of nanoseconds or longer.
利用蒙特卡罗模拟方法研究了球状蛋白牛胰蛋白酶抑制剂在皮秒到纳秒时间范围内的构象波动。通过对采样构象的能量进行最小化，得到了多个能量极小值。它们在构象空间中呈簇分布。在模拟动力学中观察到一种层次结构。在10^(-14)到10^(-10)秒的时间范围内，动力学可以很好地用能量阱内的振动运动叠加以及每个簇内极小值之间的跃迁来表示。簇间跃迁发生在纳秒或更长的时间范围内。
