生物大分子周围溶剂结构的计算机模拟。
Computer simulation of the solvent structure around biological macromolecules.
作者信息
Hagler A T, Moult J
出版信息
Nature. 1978 Mar 16;272(5650):222-6. doi: 10.1038/272222a0.
DOI:10.1038/272222a0
PMID:628447
Abstract
The structure and energetics of the solvent, both ordered and disordered, in a small peptide crystal and in the triclinic lysozyme crystal have been simulated using the Monte Carlo method. The results are in good agreement with the experimental data and provide insight into the role of solvent structure around biological macromolecules in solution.
摘要
使用蒙特卡罗方法模拟了小肽晶体和三斜晶系溶菌酶晶体中有序和无序溶剂的结构与能量。结果与实验数据高度吻合，并为溶液中生物大分子周围溶剂结构的作用提供了深入见解。
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