α-螺旋多肽的分子动力学：温度依赖性和非简谐行为。
Molecular dynamics of an alpha-helical polypeptide: Temperature dependence and deviation from harmonic behavior.
机构信息
Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138.
出版信息
Proc Natl Acad Sci U S A. 1982 Feb;79(4):1346-50. doi: 10.1073/pnas.79.4.1346.
Abstract
The mean square amplitudes of atomic fluctuations for a polypeptide (decaglycine) alpha-helix evaluated from molecular dynamics simulations at seven temperatures between 5 and 300 K are compared with analytic harmonic results and with experimental values. Above 100 K the harmonic approximation significantly underestimates the amplitudes of the displacements. Analysis of the time dependence of the fluctuations shows that low-frequency modes (<75 cm(-1)) dominate the atomic fluctuations and that there is a contribution with a very long relaxation time (>10 ps). Quantum corrections to the amplitude of the fluctuations are found to be small above 50 K. The mean square amplitudes obtained from the molecular dynamics simulations are compared with the values derived from x-ray temperature (Debye-Waller) factors for metmyoglobin (80, 250, and 300 K) and ferrocytochrome c (300 K).
摘要
从 5 到 300 K 的七个温度下的分子动力学模拟中评估的多肽（十肽）α-螺旋的原子涨落的均方幅度与解析调和结果和实验值进行了比较。在 100 K 以上，调和近似值显著低估了位移幅度。对涨落的时间依赖性的分析表明，低频模式（<75 cm(-1)) 主导原子涨落，并且存在一个具有非常长弛豫时间（>10 ps）的贡献。在 50 K 以上发现，对涨落幅度的量子修正很小。从分子动力学模拟中获得的均方幅度与来自肌红蛋白（80、250 和 300 K）和细胞色素 c（300 K）的 X 射线温度（德拜-沃勒）因子得出的值进行了比较。
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