NDLI: Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field

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Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field

Content Provider	PubMed Central
Author	Wu, Johnny C. Piquemal, Jean-philip Robin, Chaudret Reinhardt, Peter Ren, Pengyu
Abstract	The hydration free energy, structure, and dynamics of the zinc divalent cation are studied using a polarizable force field in molecular dynamics simulations. Parameters for the Zn2+ are derived from gas-phase ab initio calculation of Zn2+-water dimer. The Thole-based dipole polarization is adjusted based on the Constrained Space Orbital Variations (CSOV) calculation while the Symmetry Adapted Perturbation Theory (SAPT) approach is also discussed. The vdW parameters of Zn2+ have been obtained by comparing the AMOEBA Zn2+-water dimerization energy with results from several theory levels and basis sets over a range of distances. Molecular dynamics simulations of Zn2+ solvation in bulk water are subsequently performed with the polarizable force field. The calculated first-shell water coordination number, water residence time and free energy of hydration are consistent with experimental and previous theoretical values. The study is supplemented with extensive Reduced Variational Space (RVS) and Electron Localization Function (ELF) computations in order to unravel the nature of the bonding in Zn2+(H2O)n (n=1,6) complexes and to analyze the charge transfer contribution to the complexes. Results show that the importance of charge transfer decreases as the size of Zn-water cluster grows due to anticooperativity and to changes in the nature of the metal-ligand bonds. Induction could be dominated by polarization when the system approaches condensed-phase and the covelant effects are eliminated from the Zn(II)-water interaction. To construct an “effective” classical polarizable potential for Zn2+ in bulk water, one should therefore avoid over-fitting to the ab initio charge transfer energy of Zn2+-water dimer. Indeed, in order to avoid overestimation of condensed-phase many-body effects, which is crucial to the transferability of polarizable molecular dynamics, charge transfer should not be included within the classical polarization contribution and should preferably be either incorporated in to the pairwise van der Waals contribution or treated explicitly.
Related Links	http://dx.doi.org/10.1021/ct100091j
Ending Page	2070
Page Count	12
Starting Page	2059
File Format	PDF
ISSN	15499618
e-ISSN	15499626
Journal	Journal of chemical theory and computation
Issue Number	7
Volume Number	6
Language	English
Publisher Date	2010-07-13
Access Restriction	Open
Subject Keyword	Physical and Theoretical Chemistry Computer Science Applications Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Computer Science Applications

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