Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

Despite recent advances in the development of machine learning potentials (MLPs) for biomolecular simulations, there has been limited effort on developing stable and accurate MLPs for enzymatic reactions. Here we report a protocol for performing machine-learning-assisted free energy simulation of so...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-09, Vol.17 (9), p.5745-5758
Hauptverfasser:	Pan, Xiaoliang, Yang, Junjie, Van, Richard, Epifanovsky, Evgeny, Ho, Junming, Huang, Jing, Pu, Jingzhi, Mei, Ye, Nam, Kwangho, Shao, Yihan
Format:	Artikel
Sprache:	eng
Schlagworte:	Enzymes Free energy Machine Learning Quantum Theory Reaction Mechanisms Simulation Thermodynamics
Online-Zugang:	Volltext
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