Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg².

ABSTRACT: Phosphate groups are essential components of nucleic acids and proteins, whose interactions with solvent, metal ions, and ionic side chains help control folding and binding. Methyl phosphate (MP) represents a simple analog of phosphate moieties that are post-translation modifications in proteins and present at the termini of nucleic acids, among other environments. In the present study, we optimized parameters for use in polarizable molecular dynamics simulations of MP in its mono- and dianionic forms, MP^- ≡ CH₃HPO₄^- and MP^2- ≡ CH₃PO₄^2-, along with P _i^2- ≡ HPO₄^2-, in the context of the classical Drude oscillator model. Parameter optimization was done in a mann

SUBMITTER: Villa F 

PROVIDER: S-EPMC6062457 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature