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Solvent effect on the conformation of the hydroxymethyl group established by molecular dynamics simulations of methyl‐β‐ D ‐glucoside in water
Author(s) -
KroonBatenburg L. M. J.,
Kroon J.
Publication year - 1990
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360290813
Subject(s) - chemistry , hydroxymethyl , solvent , molecular dynamics , polar , molecule , solvent effects , glucoside , methyl group , group (periodic table) , computational chemistry , stereochemistry , crystallography , organic chemistry , medicine , physics , alternative medicine , pathology , astronomy
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.