Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 118, Issue 9, Pages -Publisher
WILEY
DOI: 10.1002/qua.25558
Keywords
density functional theory; multiscale modeling of enzymes; QM-cluster models; QM; MM models; QM; MM; MD models
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Funding
- NSERC-Canada
- Compute Canada/WestGrid
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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.
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