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Computational methods for the study of enzymic reaction mechanisms. II. An overlapping mechanically embedded method for hybrid semi-empirical-QM/MM calculations

Cummins, Peter; Gready, Jill


Semi-empirical quantum mechanics (QM) methods sometimes fail to describe molecular interactions adequately. The description of intermolecular forces, in particular, those associated with strong hydrogen bonding, poses a major problem for the study of protein systems using the semi-empirical AM1 or PM3 methods. Deficiencies in the description of these interactions at the semi-empirical QM level may lead to unphysical proton transfers and, in some instances, cleavage of covalent bonds, due to the...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
Source: Journal of Molecular Structure: Theochem
DOI: 10.1016/S0166-1280(03)00303-8


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