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Updated: May 7, 2025

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通过在超球潜伏空间中通过分布外检测探索蛋白质构造变化的过渡状态

Bojun Liu1,2, Jordan G Boysen1, Ilona Christy Unarta1,2

  • 1Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI, 53706, USA.

Nature communications
|January 3, 2025
PubMed
概括

本研究介绍了通过分散和vAriational原则规范神经网络 (TS-DAR) 进行过渡状态识别,这是一种深度学习方法,用于从分子动力学模拟中识别蛋白质过渡状态. TS-DAR有效地检测到这些关键的中间状态,优于以前的方法.

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