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

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

SUBMITTER: Kognole AA 

PROVIDER: S-EPMC7326346 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature