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Representation of Zn(II) Complexes in Polarizable Molecular Mechanics. Further Refinements of the Electrostatic and Short-Range Contribution of the Intermolecular Interaction Energy. Comparisons With Parallel Ab Initio Computations

Published

Author(s)

N. Gresh, F M. Piquemal, Morris Krauss

Abstract

Accurate molecular mechanics potentials are required for the representation of metal binding sites in proteins. These potentials must reproduce accurate quantum mechanics potential energy surfaces. This study is the most recent refinement of the SIBFA (Sum of Interactions Between Fragments Ab initio computed) polarizable molecular mechanics method. The study describes the fitting of the potentials of representative metal complexes and their ultimate use for the active site of a metallolactamase active site. The ultimate goal is the use of these potentials in a QM /MM dynamics methodology where the atoms represented by quantum mechanics are now represented by SIBFA, QM .
Citation
Journal of Computational Chemistry

Keywords

ab initio computations, energy-decomposition, intermolecular interactions, metalloprotein binding sites, polarizable molecular mechanics, Zn(II) cation

Citation

Gresh, N. , Piquemal, F. and Krauss, M. (2021), Representation of Zn(II) Complexes in Polarizable Molecular Mechanics. Further Refinements of the Electrostatic and Short-Range Contribution of the Intermolecular Interaction Energy. Comparisons With Parallel Ab Initio Computations, Journal of Computational Chemistry (Accessed April 20, 2024)
Created October 12, 2021