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Updated: Jul 9, 2025

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
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Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

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在机器学习热力学扰动理论的催化中,参考质量的自由能量障碍

Jérôme Rey1, Céline Chizallet2, Dario Rocca1

  • 1Laboratoire de Physique et Chimie Théoriques LPCT UMR 7019-CNRS, Université de Lorraine, Vandœuvre-lés-Nancy, France.

Angewandte Chemie (International ed. in English)
|December 6, 2023
PubMed
概括

高级电子结构计算对于准确预测烯裂变和异构化反应能量至关重要. 本研究使用随机阶段近似 (RPA) 和机器学习,与实验数据达成前所未有的协议.

关键词:
一开始的分子动力学.催化剂是一种催化剂.在水力裂解过程中,水力裂解机器学习是机器学习.泽奥利特人是什么意思

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

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