Solvation properties of N-acetyl-β-glucosamine: molecular dynamics study incorporating electrostatic polarization.

ABSTRACT: N-Acetyl-β-glucosamine (NAG) is an important moiety of glycoproteins and is involved in many biological functions. However, conformational and dynamical properties of NAG molecules in aqueous solution, the most common biological environment, remain ambiguous due to limitations of experimental methods. Increasing efforts are made to probe structural properties of NAG and NAG-containing macromolecules, like peptidoglycans and polymeric chitin, at the atomic level using molecular dynamics simulations. In this work, we develop a polarizable carbohydrate force field for NAG and contrast simulation results of various properties using this novel force field and an analogous nonpolarizable (fixed charge) model. Aqueous solutions of NAG and its oligomers are investigated; we explore conformational

SUBMITTER: Zhong Y 

PROVIDER: S-EPMC3193586 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature