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.
Masetti, M., Musiani, F., Bernetti, M., Falchi, F., Cavalli, A., Ciurli, S., et al. (2017). Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data. JOURNAL OF COMPUTATIONAL CHEMISTRY, 38(21), 1834-1843 [10.1002/jcc.24827].
Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data
MASETTI, MATTEO;MUSIANI, FRANCESCO;BERNETTI, MATTIA;FALCHI, FEDERICO;CAVALLI, ANDREA;CIURLI, STEFANO LUCIANO;RECANATINI, MAURIZIO
2017
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
