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]
@article{PlateroRochartKGRS23,
title = {Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning},
author = {Daniel Platero-Rochart and Tatyana Krivobokova and Michael Gastegger and Gilbert Reibnegger and Pedro A. Sánchez-Murcia},
year = {2023},
month = {August},
doi = {10.1021/acs.jcim.3c00772},
url = {https://doi.org/10.1021/acs.jcim.3c00772},
researchr = {https://researchr.org/publication/PlateroRochartKGRS23},
cites = {0},
citedby = {0},
journal = {Journal of Chemical Information and Computer Sciences},
volume = {63},
number = {15},
pages = {4623-4632},
}