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Comparison of Linear-Scaling Semiempirical Methods and Combined Quantum Mechanical/Molecular Mechanical Methods for Enzymic Reactions. II. An Energy Decomposition Analysis.

Titmuss, Stephen; Cummins, Peter; Rendell, Alistair; Bliznyuk, Andrei; Gready, Jill


QM/MM methods have been developed as a computationally feasible solution to QM simulation of chemical processes, such as enzyme-catalyzed reactions, within a more approximate MM representation of the condensed-phase environment. However, there has been no independent method for checking the quality of this representation, especially for highly nonisotropic protein environments such as those surrounding enzyme active sites. Hence, the validity of QM/MM methods is largely untested. Here we use...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.10122


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