Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data

作者：Masetti Matteo^*; Musiani Francesco; Bernetti Mattia; Falchi Federico; Cavalli Andrea; Ciurli Stefano; Recanatini Maurizio

来源：Journal of Computational Chemistry, 2017, 38(21): 1834-1843.

DOI：10.1002/jcc.24827

• nickel ion
• dummy model
• free energy of solvation
• water exchange rate
• force-field parameterization

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.

• 出版日期2017-8-5