Computational methods for the study of enzymic reaction mechanisms. II. An overlapping mechanically embedded method for hybrid semi-empirical-QM/MM calculations
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]
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|Source:||Journal of Molecular Structure: Theochem|
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