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首页> 外文期刊>Journal of Molecular Biology >MOLECULAR DYNAMICS SIMULATION OF E-COLI RIBONUCLEASE H-1 IN SOLUTION - CORRELATION WITH NMR AND X-RAY DATA AND INSIGHTS INTO BIOLOGICAL FUNCTION
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MOLECULAR DYNAMICS SIMULATION OF E-COLI RIBONUCLEASE H-1 IN SOLUTION - CORRELATION WITH NMR AND X-RAY DATA AND INSIGHTS INTO BIOLOGICAL FUNCTION

机译：溶液中核糖核酸酶H-1的分子动力学模拟-与NMR和X射线数据的关系以及对生物功能的认识

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摘要

A 500 ps molecular dynamics simulation of Escherichia coli RNase H-1 in the presence of explicit water molecules has been carried out to aid in the interpretation of NMR N-H backbone model free parameters and X-ray B-factor values of the free enzyme. Both experimental techniques have revealed unusual structural and dynamic features of the protein. Atomic fluctuations (B-factors) and re-orientational motions of the backbone heteronuclear bonds (order parameters) computed from the simulation are compared with results obtained from experiments. Qualitative agreement is obtained between the computed and X-ray B-factors, whereas the agreement between the computed and NMR generalized order parameters is as good as quantitative for most residues. Reasons for significant discrepancies, the physical basis and the plausible biological consequences of the observed protein dynamics are discussed. (C) 1995 Academic Press Limited [References: 54]
机译：在存在明确的水分子的情况下，对大肠杆菌RNase H-1进行了500 ps的分子动力学模拟，以帮助解释NMR N-H主链模型自由参数和X射线B因子值。两种实验技术都揭示了蛋白质的异常结构和动态特征。将模拟计算出的主链异核键的原子涨落（B因子）和重新取向运动（有序参数）与实验结果进行了比较。在计算出的X射线B因子和X射线B因子之间获得了定性一致性，而对于大多数残基，计算出的NMR和NMR广义阶次参数之间的一致性就好于定量。讨论了显着差异的原因，观察到的蛋白质动力学的物理基础和合理的生物学后果。 （C）1995 Academic Press Limited [参考号：54]

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