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

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TitlePolarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.
Publication TypeJournal Article
Year of Publication2013
AuthorsHe, X, Lopes, PEM, Mackerell, AD
JournalBiopolymers
Volume99
Issue10
Pagination724-38
Date Published2013 Oct
ISSN1097-0282
KeywordsModels, Molecular, Molecular Conformation, Static Electricity, Water
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 conformational energies and leads to the correct balance of intra- and intermolecular hydrogen bonding of glycerol as evidenced by calculated heat of vaporization being in excellent agreement with experiment. Computed condensed phase data, including crystal lattice parameters and volumes and densities of aqueous solutions are in better agreement with experimental data as compared to the corresponding additive model. Such improvements are anticipated to significantly improve the treatment of polymers in general, including biological macromolecules.

DOI10.1002/bip.22286
Alternate JournalBiopolymers
PubMed ID23703219
PubMed Central IDPMC3902549
Grant ListR01 GM070855 / GM / NIGMS NIH HHS / United States
GM051501 / GM / NIGMS NIH HHS / United States
GM070855 / GM / NIGMS NIH HHS / United States
R01 GM051501 / GM / NIGMS NIH HHS / United States
R29 GM051501 / GM / NIGMS NIH HHS / United States