CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates, and Inositol

TLDR: In this article, the additive all-atom CHARMM force field for acyclic polyalcohols, inositol, and carbonyls was optimized targeting quantum mechanical interaction data for solute−water pairs and pure solvent thermodynamic data.

Abstract: Parametrization of the additive all-atom CHARMM force field for acyclic polyalcohols, acyclic carbohydrates, and inositol is conducted. Initial parameters were transferred from the alkanes and hexopyranose carbohydrates, with subsequent development and optimization of parameters unique to the molecules considered in this study. Using the model compounds acetone and acetaldehyde, nonbonded parameters for carbonyls were optimized targeting quantum mechanical interaction data for solute−water pairs and pure solvent thermodynamic data. Bond and angle parameters were adjusted by comparing optimized geometries to small molecule crystal survey data and by performing vibrational analyses on acetone, acetaldehyde, and glycerol. C−C−C−C, C−C−C−O, C−C−O−H, and O−C−C−O torsional parameters for polyol chains were fit to quantum mechanical dihedral potential-energy scans comprising over 1500 RIMP2/cc-pVTZ//MP2/6-31G(d) conformations using an automated Monte Carlo simulated annealing procedure. Comparison of computed co...