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

Ahmadi, S; Herrera, LB; Chehelamirani, M; Hostas, J; Jalife, S; Salahub, DR

Ahmadi, S; Salahub, DR (reprint author), Univ Calgary, Dept Chem, CMS, IQST, 2500 Univ Dr NW, Calgary, AB T2N 1N4, Canada.; Ahmadi, S; Salahub, DR (reprint author), Univ Calgary, Quantum Alberta, 2500 Univ Dr NW, Calgary, AB T2N 1N4, Canada.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018; 118 (9):

Abstract

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/......

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