The relevance of motions in biological macromolecules has been clear since the early structural analyses of proteins by X-ray crystallography. Computer simulations have been applied to provide a deeper understanding of the dynamics of biological macromolecules since 1976, and are now a standard tool in many labs working on the structure and function of biomolecules. In this mini-review we highlight some areas of current interest and active development for simulations, in particular all-atom molecular dynamics simulations.

中文翻译：

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21世纪的生物分子动力学

自从早期通过 X 射线晶体学对蛋白质进行结构分析以来，生物大分子运动的相关性就已经很清楚了。自 1976 年以来，计算机模拟已被应用于更深入地了解生物大分子的动力学，现在已成为许多研究生物分子结构和功能的实验室的标准工具。在这篇简短的评论中，我们重点介绍了当前感兴趣的一些领域和模拟的积极发展，特别是全原子分子动力学模拟。