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

Bibliographic Details
Title:	Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning
Authors:	Platero-Rochart, Daniel, Krivobokova, Tatyana, Gastegger, Michael, Reibnegger, Gilbert, Sánchez-Murcia, Pedro A.
Source:	Journal of chemical information and modeling. 63(15):4623-4632
Availability:	http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633571802&indx=1&recIds=ETOCRN633571802
Database:	British Library Document Supply Centre Inside Serials & Conference Proceedings

More Details
ISSN:	15499596
Published in:	Journal of chemical information and modeling
Language:	English