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Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data
Author(s) -
Masetti Matteo,
Musiani Francesco,
Bernetti Mattia,
Falchi Federico,
Cavalli Andrea,
Ciurli Stefano,
Recanatini Maurizio
Publication year - 2017
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/jcc.24827
Subject(s) - kinetic energy , solvation , molecular dynamics , observable , force field (fiction) , ion , partial charge , chemistry , thermodynamics , charge (physics) , field (mathematics) , statistical physics , computational chemistry , physics , classical mechanics , mathematics , organic chemistry , quantum mechanics , pure mathematics
Force‐field parameters are developed for a multisite model of Ni(II) ions to be used in molecular dynamics simulations combined to enhanced sampling methods. The performances of two charge‐partitioning schemes are validated by taking into account structural, thermodynamic, and kinetic observables. One of the two models, featuring partial charges on the dummy atoms only, matches both Ni(II) free energy of solvation and water exchange rates. Such model is particularly suited to study complexation events at a fully dynamic description. © 2017 Wiley Periodicals, Inc.