Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides.

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TitleBalanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides.
Publication TypeJournal Article
Year of Publication2020
AuthorsKognole, AA, Aytenfisu, AH, Mackerell, AD
JournalJ Mol Model
Volume26
Issue6
Pagination152
Date Published2020 May 24
ISSN0948-5023
Abstract

Polarizable force fields are emerging as a more accurate alternative to additive force fields in terms of modeling and simulations of a variety of chemicals including biomolecules. Explicit treatment of induced polarization in charged species such as phosphates and sulfates offers the potential for achieving an improved atomistic understanding of the physical forces driving their interactions with their environments. To help achieve this, in this study we present balanced Drude polarizable force field parameters for molecular ions including phosphates, sulfates, sulfamates, and oxides. Better balance was primarily achieved in the relative values of minimum interaction energies and distances of the anionic model compounds with water at the Drude and quantum mechanical (QM) model chemistries. Parametrization involved reoptimizing available parameters as well as extending the force field to new molecules with the goal of achieving self-consistency with respect to the Lennard-Jones and electrostatic parameters targeting QM and experimental hydration free energies. The resulting force field parameters achieve consistent treatment across the studied anions, facilitating more balanced simulations of biomolecules and small organic molecules in the context of the classical Drude polarizable force field. Graphical abstract.

DOI10.1007/s00894-020-04399-0
Alternate JournalJ Mol Model
PubMed ID32447472
Grant ListR01 GM072558 / GM / NIGMS NIH HHS / United States
GM131710 / NH / NIH HHS / United States