3 years ago

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

Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review
Lizandra Barrios Herrera, Shideh Ahmadi, Said Jalife, Jiří Hostaš, Morteza Chehelamirani, Dennis R. Salahub
Exemplars 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. Computational chemists seeking to model chemical reactions in complex enzymatic environments are confronted with a myriad of methodological choices. This tutorial review aims to help them find a good computational approach.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25558

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