DYNAMICS OF A SMALL GLOBULAR PROTEIN IN TERMS OF LOW-FREQUENCY VIBRATIONAL-MODES
DYNAMICS OF A SMALL GLOBULAR PROTEIN IN TERMS OF LOW-FREQUENCY VIBRATIONAL-MODES
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DOI：
10.1073/pnas.80.12.3696
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发表时间：
1983-01-01
期刊：
影响因子：
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通讯作者：
NISHIKAWA, T
中科院分区：
文献类型：
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作者：
GO, N;NOGUTI, T;NISHIKAWA, T
低频振动的正常模式计算的小球状蛋白质，牛胰蛋白酶抑制剂。在频率低于120 cm-1的模式下，蛋白质分子表现得像一个连续的弹性体。在室温下，大多数频率高于50 cm-1的模式在热涨落范围内表现为谐波。那些频率低于50 cm-1的显示出一定的非谐性。原子位移的大小主要取决于频率低于30 cm-1的模式。这些非常低频的模式对系统的熵有很大的贡献。球状蛋白质的动态结构被描述为对应于正常振动模式的集体变量的谐波高频运动和耦合的非谐波低频运动的叠加。
Normal modes of low-frequency vibrations are calculated for a small globular protein, bovine pancreatic trypsin inhibitor. In modes with frequencies below 120 cm-1 the protein molecule behaves like a continuous elastic body. Most modes with frequencies above 50 cm-1 behave harmonically within the range of thermal fluctuations at room temperature. Those with frequencies below 50 cm-1 show some anharmonicity. Magnitudes of displacements of atoms are mainly determined by the modes with frequencies below 30 cm-1. These very-low-frequency modes contribute significantly to the entropy of the system. The dynamic structure of the globular protein is described as a superposition of harmonic high-frequency motions and coupled anharmonic low-frequency motions of collective variables corresponding to the normal modes of vibration.