Solvent effect on the conformation of the hydroxymethyl group established by molecular dynamics simulations of methyl‐β‐D‐glucoside in water
Authors:
- L M J KroonbatenburgLKL M J Kroonbatenburg
- J M KroonJKJ M Kroon
- 1 July 1990
- journal article
- research article
- Published by Wiley in Biopolymers
- Vol. 29 (8-9) , 1243-1248
Abstract
Molecular dynamics simulations of methyl‐β‐D‐glucoside in water are performed. Although the tg conformation of the hydroxymethylgroup is found to be the lowest in energy for the isolated molecule, it appears to be unstable in water. The well‐known absence of a significant amount of the tg conformation in polar solvents can therefore be explained as a solvent effect.Keywords
This publication has 26 references indexed in Scilit:
- 1H NMR Analyses of Rotameric Distribution of C5-C6 bonds of D-Glucopyranoses in SolutionJournal of Carbohydrate Chemistry, 1988
- Molecular dynamics simulations of .alpha.-D-glucoseJournal of the American Chemical Society, 1986
- Estimation of statistical errors in molecular simulation calculationsMolecular Physics, 1986
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- The application of molecular mechanics to the structures of carbohydratesJournal of Computational Chemistry, 1980
- Conformations of the hydroxymethyl group in crystalline aldohexopyranosesBiopolymers, 1979
- Energy parameters in polypeptides. 8. Empirical potential energy algorithm for the conformational analysis of large moleculesThe Journal of Physical Chemistry, 1978
- Polysaccharide conformation. Part 10. Solvent and temperature effects on the optical rotation and conformation of model carbohydratesJournal of the Chemical Society, Perkin Transactions 2, 1977
- Conformational energy calculations of enzyme‐substrate complexes of lysozyme. I. Energy minimization of monosaccharide and oligosaccharide inhibitors and substrates of lysozymeBiopolymers, 1976
- Determination of the Structure of Cellulose IIMacromolecules, 1976