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Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase
Author(s) -
Hall Richard J.,
Hindle Sally A.,
Burton Neil A.,
Hillier Ian H.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(200012)21:16<1433::aid-jcc2>3.0.co;2-p
Subject(s) - qm/mm , chorismate mutase , chemistry , computational chemistry , quantum , relaxation (psychology) , energy minimization , stereochemistry , molecular dynamics , enzyme , physics , organic chemistry , quantum mechanics , biosynthesis , psychology , social psychology
The location of stationary points on potential energy surfaces calculated by hybrid quantum mechanical (QM)/molecular mechanical (MM) methods, allowing for relaxation of both the QM and MM regions, is discussed and illustrated with results from a study of the enzyme chorismate mutase. Enhanced interactions between carboxylate groups and neighboring arginine residues are shown to be important in the catalysis of chorismate to prephenate by this enzyme. The treatment of the interface between the QM and MM regions is studied by calculations on a series of models of amino acids. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1433–1441, 2000