Ab initio extension of the AMOEBA polarizable force field to Fe 2+

David Semrouni, William C. Isley, Carine Clavaguéra, Jean Pierre Dognon, Christopher J. Cramer, Laura Gagliardi

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

We extend the AMOEBA polarizable molecular mechanics force field to the Fe2+ cation in its singlet, triplet, and quintet spin states. Required parameters are obtained either directly from first principles calculations or optimized so as to reproduce corresponding interaction energy components in a hexaaquo environment derived from quantum mechanical energy decomposition analyses. We assess the importance of the damping of point-dipole polarization at short distance as well as the influence of charge-transfer for metal-water interactions in hydrated Fe2+; this analysis informs the selection of model systems employed for parametrization. We validate our final Fe2+ model through comparison of molecular dynamics (MD) simulations to available experimental data for aqueous ferrous ion in its quintet electronic ground state.

Original languageEnglish (US)
Pages (from-to)3062-3071
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume9
Issue number7
DOIs
StatePublished - Jul 9 2013

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