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Updated: Jul 1, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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为什么实证价值债券模拟会产生准确的阿雷尼乌斯图谱?

Gabriel Oanca1, Johan Åqvist1

  • 1Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, SE-751 24 Uppsala, Sweden.

Journal of chemical theory and computation
|March 7, 2024
PubMed
概括

计算机模拟准确地预测了酶反应热力学. 经验价值键 (EVB) 方法表明激活是强大的,由过渡状态中的力场混合物决定,而不是潜在能量函数参数化.

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