分子动力学模拟的柔性对接(英文)

Flexible docking by molecular dynamics simulation

分子自动对接技术在过去二十年里取得很大发展和成功,但是仍然面对如何处理分子柔性这样一个难题。这篇综述概要介绍分子柔性对接技术的进展并重点介绍分子动力学模拟技术。

Computational molecular docking has obtained increasingly success ＂in the past two decades. However molecular conformational flexibility remains a major challenge. This review will outline the recent progress inflexible docking and focus on the molecular dynamics simulation techniques.