CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.

ABSTRACT: An empirical all-atom CHARMM polarizable force filed for aldopentofuranoses and methyl-aldopentofuranosides based on the classical Drude oscillator is presented. A single electrostatic model is developed for eight different diastereoisomers of aldopentofuranoses by optimizing the existing electrostatic and bonded parameters as transferred from ethers, alcohols, and hexopyranoses to reproduce quantum mechanical (QM) dipole moments, furanose-water interaction energies and conformational energies. Optimization of selected electrostatic and dihedral parameters was performed to generate a model for methyl-aldopentofuranosides. Accuracy of the model was tested by reproducing experimental data for crystal intramolecular geometries and lattice unit cell parameters, aqueous phase densities, and rin

SUBMITTER: Jana M 

PROVIDER: S-EPMC4483154 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature