Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.

ABSTRACT: A polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator is presented. The model is optimized with an emphasis on the transferability of the developed parameters among molecules of different sizes in this series and on the condensed-phase properties validated against experimental data. The importance of the explicit treatment of electronic polarizability in empirical force fields is demonstrated in the cases of this series of molecules with vicinal hydroxyl groups that can form cooperative intra- and intermolecular hydrogen bonds. Compared to the CHARMM additive force field, improved treatment of the electrostatic interactions avoids overestimation of the gas-phase dipole moments resulting in significant improvement in the treatment of the confor

SUBMITTER: He X 

PROVIDER: S-EPMC3902549 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature