title: Force Fields for Carbohydrate-Divalent Cation Interactions.
abstract: We report molecular dynamics simulations to study intermolecular interactions for carbohydrate-divalent cation complexes. We observed that common force fields from literature with standard Lorentz-Berthelot combining rules are unable to reproduce the experimental stability constants for model carbohydrate monomer (α-d-Allopyranose) and alkali earth metal cation (Mg(2+), Ca(2+), Sr(2+), or Ba(2+)) complexes. A modified combining rule with rescaled effective cross-interaction radius between cations and the hydroxyl oxygens on the carbohydrates was introduced to reproduce the experimental stability constants, which the preferential carbohydrate-cation complexing structures through the ax-eq-ax sequence of O-1, O-2, and O-3 on α-d-Allopyranose were also observed. The effective radius scaling factor obtained from (α-d-Allopyranose)-Ca(2+) complexes was directly transferrable to the similar six-membered ring (α-d-Ribopyranose)-Ca(2+) complexes; however, reparameterization for the scaling factor may be necessary for the five-membered ring (α-d-Ribofuranose)-Ca(2+) complexes.
authors.affiliation: Aramco Services Company: Aramco Research Center - Boston, Cambridge, Massachusetts 02139, United States.
authors.forename: Hsieh
authors.initials: H
authors.lastname: Chen
authors.affiliation: Aramco Services Company: Aramco Research Center - Boston, Cambridge, Massachusetts 02139, United States.
authors.forename: Jason R
authors.initials: JR
authors.lastname: Cox
authors.affiliation: Department of Chemical and Biological Engineering, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Athanassios Z
authors.initials: AZ
authors.lastname: Panagiotopoulos
mesh_terms: D002241:Carbohydrates / Q000737:chemistry*; D002413:Cations, Divalent / Q000737:chemistry; D008670:Metals / Q000737:chemistry*; D056004:Molecular Dynamics Simulation
chemical_list: D002241:Carbohydrates; D002413:Cations, Divalent; D008670:Metals