Force Fields for Carbohydrate-Divalent Cation Interactions

Hsieh Chen, Jason R. Cox, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

7 Scopus citations

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 (Mg2+, Ca2+, Sr2+, or Ba2+) 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)-Ca2+ complexes was directly transferrable to the similar six-membered ring (α-d-Ribopyranose)-Ca2+ complexes; however, reparameterization for the scaling factor may be necessary for the five-membered ring (α-d-Ribofuranose)-Ca2+ complexes.

Original languageEnglish (US)
Pages (from-to)5203-5208
Number of pages6
JournalJournal of Physical Chemistry B
Volume120
Issue number23
DOIs
StatePublished - Jun 16 2016

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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