Document Detail

A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field.
MedLine Citation:
PMID:  23212979     Owner:  NLM     Status:  MEDLINE    
A general molecular mechanics (MM) model for treating aqueous Cu(2+) and Zn(2+) ions was developed based on valence bond (VB) theory and incorporated into the atomic multipole optimized energetics for biomolecular applications (AMOEBA) polarizable force field. Parameters were obtained by fitting MM energies to that computed by ab initio methods for gas-phase tetra- and hexa-aqua metal complexes. Molecular dynamics (MD) simulations using the proposed AMOEBA-VB model were performed for each transition metal ion in aqueous solution, and solvent coordination was evaluated. Results show that the AMOEBA-VB model generates the correct square-planar geometry for gas-phase tetra-aqua Cu(2+) complex and improves the accuracy of MM model energetics for a number of ligation geometries when compared to quantum mechanical (QM) computations. On the other hand, both AMOEBA and AMOEBA-VB generate results for Zn(2+)-water complexes in good agreement with QM calculations. Analyses of the MD trajectories revealed a six-coordination first solvation shell for both Cu(2+) and Zn(2+) ions in aqueous solution, with ligation geometries falling in the range reported by previous studies.
Jin Yu Xiang; Jay W Ponder
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.     Date:  2012-12-05
Journal Detail:
Title:  Journal of computational chemistry     Volume:  34     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2013 Apr 
Date Detail:
Created Date:  2013-02-27     Completed Date:  2013-08-05     Revised Date:  2014-04-10    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  739-49     Citation Subset:  IM    
Copyright Information:
Copyright © 2012 Wiley Periodicals, Inc.
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MeSH Terms
Cations, Divalent
Coordination Complexes / chemistry*
Copper / chemistry*
Models, Chemical
Molecular Dynamics Simulation
Quantum Theory
Static Electricity
Water / chemistry*
Zinc / chemistry*
Grant Support
Reg. No./Substance:
0/Cations, Divalent; 0/Coordination Complexes; 0/Gases; 0/Solutions; 059QF0KO0R/Water; 789U1901C5/Copper; J41CSQ7QDS/Zinc

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