Zhang Ji-Long, Zheng Qing-Chuan, Chu Wen-Ting, Zhang Hong-Xing
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China.
Curr Comput Aided Drug Des. 2013 Dec;9(4):532-46. doi: 10.2174/15734099113099990024.
With the increasing application of various computer techniques in new drug development, molecular dynamics (MD) simulation, as a promising tool for rational drug design, is playing a more and more vital role. In this review, we initially give a brief recapitulation of relevant basic MD theories, followed by an additional introduction of the current state-of-the-art MD methodologies, mainly involving steered molecular dynamics (SMD) and constant pH molecular dynamics (CpHMD). Both of the methods extend research field of conventional MD simulations. In the end, some interesting examples using these latest MD approaches are also presented to demonstrate their practicability and validity for the study on the ligand-receptor interaction.
随着各种计算机技术在新药研发中的应用不断增加，分子动力学（MD）模拟作为合理药物设计的一种有前景的工具，正发挥着越来越重要的作用。在本综述中，我们首先简要回顾相关的基本MD理论，接着额外介绍当前最先进的MD方法，主要包括定向分子动力学（SMD）和恒定pH分子动力学（CpHMD）。这两种方法都扩展了传统MD模拟的研究领域。最后，还展示了一些使用这些最新MD方法的有趣例子，以证明它们在研究配体-受体相互作用方面的实用性和有效性。
