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    
Abstract/OtherAbstract:
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.
Authors:
Jin Yu Xiang; Jay W Ponder
Related Documents :
23239899 - A comparative study of stabilities and coordination modes of β-alaninephosphonic acid ...
24180289 - Application of catalyst-free click reactions in attaching affinity molecules to tips of...
23817539 - New perspectives on potential hydrogen storage materials using high pressure.
23339039 - Study of adsorption and preconcentration by using a new silica organomodified with [3-(...
23053009 - Modeling the effect of h-bonding interactions and molecular packing on the molecular st...
24577529 - A semiconducting microporous framework of cd6ag4(sph)16 clusters interlinked using rigi...
20602929 - A label-free colorimetric detection of lead ions by controlling the ligand shells of go...
19524839 - Bond failure rates with a self-etching primer: a randomized controlled trial.
18391419 - Crystallization and preliminary x-ray crystallographic analysis of a carbonyl reductase...
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.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:
Cations, Divalent
Coordination Complexes / chemistry*
Copper / chemistry*
Gases
Models, Chemical
Molecular Dynamics Simulation
Quantum Theory
Solutions
Static Electricity
Thermodynamics
Water / chemistry*
Zinc / chemistry*
Grant Support
ID/Acronym/Agency:
R01 GM069553/GM/NIGMS NIH HHS; R01 GM58712/GM/NIGMS NIH HHS
Chemical
Reg. No./Substance:
0/Cations, Divalent; 0/Coordination Complexes; 0/Gases; 0/Solutions; 059QF0KO0R/Water; 789U1901C5/Copper; J41CSQ7QDS/Zinc
Comments/Corrections

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  Immunological and reproductive health assessment in herring gulls and black-crowned night herons in ...
Next Document:  Perceptions of readmitted patients on the transition from hospital to home.