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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。
Molecular auto-docking has made great progress and success over the past two decades, but it still faces the challenge of how to deal with molecular flexibility. This review summarizes the advances in molecular flexible docking technology and focuses on molecular dynamics simulation techniques.