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"Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via ..."

Daniel Platero-Rochart et al. (2023)

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DOI: 10.1021/ACS.JCIM.3C00772

access: closed

type: Journal Article

metadata version: 2023-10-27

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  - journals/jcisd/PlateroRochartKGRS23
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  - https://dblp.org/rec/journals/jcisd/PlateroRochartKGRS23
Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro A. Sánchez-Murcia:
Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning. J. Chem. Inf. Model. 63(15): 4623-4632 (2023)

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