Category:
Theoretical and Computational Chemistry
,
Working Paper
, Title:
Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM Molecular Dynamics Simulations and Machine Learning
, Authors:
Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro Alejandro Sánchez-Murcia
Version 1 posted 01 February 2023
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