title: 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.
authors.affiliation: Department of Pharmaceutical Sciences, University of Maryland , 20 Penn Street HSF II, Baltimore, Maryland 21201, United States.
authors.forename: Dhilon S
authors.initials: DS
authors.lastname: Patel
authors.forename: Xibing
authors.initials: X
authors.lastname: He
authors.forename: Alexander D
authors.initials: AD
authors.lastname: MacKerell
mesh_terms: D002236:Carbohydrate Conformation; D056004:Molecular Dynamics Simulation; D009005:Monosaccharides / Q000737:chemistry*; D011714:Pyrans / Q000737:chemistry*; D011789:Quantum Theory; D012399:Rotation; D014867:Water / Q000737:chemistry
chemical_list: D009005:Monosaccharides; D011714:Pyrans; D014867:Water