水合蛋白质晶体动力学的计算机模拟及其与X射线数据的比较。
Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data.
作者信息
van Gunsteren W F, Berendsen H J, Hermans J, Hol W G, Postma J P
出版信息
Proc Natl Acad Sci U S A. 1983 Jul;80(14):4315-9. doi: 10.1073/pnas.80.14.4315.
Abstract
The structure and dynamics of the full unit cell of a protein (bovine pancreatic trypsin inhibitor) containing 4 protein molecules and 560 water molecules have been simulated by using the molecular dynamics method. The obtained structure, atom positional fluctuations, and structure factors are compared with x-ray values. A way of calculating the motional contributions to structure factors is proposed.
摘要
利用分子动力学方法模拟了含有4个蛋白质分子和560个水分子的蛋白质（牛胰蛋白酶抑制剂）完整晶胞的结构和动力学。将得到的结构、原子位置涨落和结构因子与X射线值进行了比较。提出了一种计算结构因子运动贡献的方法。
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