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Updated: Feb 14, 2026

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制限された距離幾何学によるトランジション状態コンフォマー・アンサンブルの急速な生成

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
まとめ

新しい方法であるレーサーTSは,コンピューティング用触媒設計のためのトランジション状態 (TS) コンフォマー・アンサンブルを迅速に生成します. この効率的なアプローチは,機械学習データセットの作成を加速し,持続可能な触媒の発見を進めます.

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