Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.

ABSTRACT: The quality of the force field is crucial to ensure the accuracy of simulations used in molecular modeling, including computer-aided drug design (CADD). To perform more accurate modeling and simulations of halogenated molecules, in this study the polarizable force field based on the classical Drude oscillator model was extended to both aliphatic and aromatic systems using halogenated ethane and benzene model compounds for the halogens F, Cl, Br, and I. The force field parameters were optimized targeting quantum mechanical dipole moments, water interactions, and molecular polarizabilities as well as experimental observables, including enthalpies of vaporization, molecular volumes, hydration free energies, and dielectric constants. The developed halogenated polarizable force field is capable

SUBMITTER: Lin FY 

PROVIDER: S-EPMC5811359 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature