Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate.

ABSTRACT: Phosphate groups are commonly observed in biomolecules such as nucleic acids and lipids. Due to their highly charged and polarizable nature, modeling these compounds with classical force fields is challenging. Using quantum mechanical studies and liquid-phase simulations, the AMOEBA force field for dimethyl phosphate (DMP) ion and trimethyl phosphate (TMP) has been developed. On the basis of ab initio calculations, it was found that ion binding and the solution environment significantly impact both the molecular geometry and the energy differences between conformations. Atomic multipole moments are derived from MP2/cc-pVQZ calculations of methyl phosphates at several conformations with their chemical environments taken into account. Many-body polarization is handled via a Thole-style induc

SUBMITTER: Zhang C 

PROVIDER: S-EPMC4768686 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature