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ABSTRACT:
SUBMITTER: Patel DS
PROVIDER: S-EPMC4143499 | biostudies-literature | 2015 Jan
REPOSITORIES: biostudies-literature
Patel Dhilon S DS He Xibing X MacKerell Alexander D AD
The journal of physical chemistry. B 20140224 3
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 ...[more]