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Updated: Feb 14, 2026

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通过受约束距离几何学来快速生成过渡状态调整组合

Stefan P Schmid1,2, Henrik Seng1, Thibault Kläy1

  • 1Institute of Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich CH-8093, Switzerland.

Journal of chemical information and modeling
|February 12, 2026
PubMed
概括

一种新方法,racer TS,快速生成过渡状态 (TS) 符合组合用于计算催化剂设计. 这种高效的方法加速了机器学习数据集的创建,推动了可持续的催化剂发现.

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