Unknown

Dataset Information

0

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 lay the foundation for a comprehensive polarizable force field for saccharides that will be compatible with the polarizable Drude parameters for lipids and proteins, allowing for simulations of glycolipids and glycoproteins.

SUBMITTER: Patel DS 

PROVIDER: S-EPMC4143499 | biostudies-literature |

REPOSITORIES: biostudies-literature

Similar Datasets

| S-EPMC2519011 | biostudies-literature
| S-EPMC3902549 | biostudies-literature
| S-EPMC5811359 | biostudies-literature
| S-EPMC2704921 | biostudies-literature
| S-EPMC2923574 | biostudies-literature
| S-EPMC6284239 | biostudies-literature
| S-EPMC5975207 | biostudies-literature
| S-EPMC4865892 | biostudies-literature
| S-EPMC4075971 | biostudies-literature
| S-EPMC3166616 | biostudies-literature