Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.

ABSTRACT: A polarizable empirical force field based on the classical Drude oscillator is presented for the hexopyranose form of selected monosaccharides. Parameter optimization targeted quantum mechanical (QM) dipole moments, solute-water interaction energies, vibrational frequencies, and conformational energies. Validation of the model was based on experimental data on crystals, densities of aqueous-sugar solutions, diffusion constants of glucose, and rotational preferences of the exocylic hydroxymethyl of d-glucose and d-galactose in aqueous solution as well as additional QM data. Notably, the final model involves a single electrostatic model for all sixteen diastereomers of the monosaccharides, indicating the transferability of the polarizable model. The presented parameters are anticipated to la

SUBMITTER: Patel DS 

PROVIDER: S-EPMC4143499 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature