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用TS-DAR进行生物分子模拟的过渡状态分析的实用指南

Eshani C Goonetilleke1, Bojun Liu1, Yue Wu1

  • 1Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.

The journal of physical chemistry. B
|November 18, 2025
PubMed
概括

本研究介绍了通过分散和变异原理规范的神经网络 (TS-DAR) 进行过渡状态识别,这是一个新的深度学习框架. TS-DAR准确地识别了蛋白质动态中的高能量过渡状态,推进了计算生物物理学.

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