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Updated: Sep 12, 2025

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机器学习增强计算量子古典结合自由能量的计算

Moritz Bensberg1, Marco Eckhoff1, F Emil Thomasen2

  • 1Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich 8093, Switzerland.

Journal of chemical theory and computation
|August 5, 2025
PubMed
概括

本研究引入了一种使用量子力学/分子力学 (QM/MM) 和机器学习 (ML) 潜力的自动化工作流程,用于准确的蛋白质-药物结合自由能量计算,特别是用于金属药物.

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The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
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