Karplus M, Gelin B R, McCammon J A
Biophys J. 1980 Oct;32(1):603-18. doi: 10.1016/S0006-3495(80)84993-9.
Theoretical approaches to the internal dynamics of proteins are outlined and illustrated by application to the aromatic sidechain motions of tyrosines in the bovine pancreatic trypsin inhibitor. High frequency torsional oscillations are obtained from a molecular dynamics simulation, while the longer time ring rotations are analyzed by use of adiabatic energy minimization and special transition-state trajectory techniques.
概述了蛋白质内部动力学的理论方法，并通过应用于牛胰蛋白酶抑制剂中酪氨酸的芳香族侧链运动进行了说明。高频扭转振荡是通过分子动力学模拟获得的，而较长时间的环旋转则通过绝热能量最小化和特殊的过渡态轨迹技术进行分析。
