Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning - researchr publication authors

researchr

You are not signed in
Sign in
Sign up

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. Journal of Chemical Information and Computer Sciences, 63(15):4623-4632, August 2023. [doi]

This author has not been identified. Look up 'Daniel Platero-Rochart' in GoogleThis author has not been identified. Look up 'Tatyana Krivobokova' in GoogleThis author has not been identified. Look up 'Michael Gastegger' in GoogleThis author has not been identified. Look up 'Gilbert Reibnegger' in GoogleThis author has not been identified. Look up 'Pedro A. Sánchez-Murcia' in Google

runs on WebDSL