Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review

descriptionPublicationkeyboard_double_arrow_right Article 17 Jan 2018 English Publisher:WileyJournal:International Journal of Quantum Chemistry, volume 118 (issn: 0020-7608, eissn: 1097-461X,

Copyright policy )Funded by:NSERC | unidentified

Authors: Shideh Ahmadi; Lizandra Barrios Herrera; Morteza Chehelamirani; Jiří Hostaš; Said Jalife; Dennis R. Salahub;

doi: 10.1002/qua.25558

Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review

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Abstract

AbstractExemplars of the state of the art in modeling enzymes are reviewed through a selection of works from leading schools using QM‐only cluster models, QM/MM models and QM/MM/MD models. A computational protocol is proposed, intended to guide neophytes through the myriad of methodological choices that are necessary for the successful study of chemical reactions in the complex enzymatic environment.

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