Abstract
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
ChemistryHydroxymethylSolventMolecular dynamicsPolarMoleculeSolvent effectsGlucosideMethyl groupGroup (periodic table)Computational chemistryStereochemistryCrystallographyOrganic chemistry
Related Publications
<i>Ab Initio</i> Molecular Orbital Calculation of Carbohydrate Model Compounds. 6. The Gauche Effect and Conformations of the Hydroxymethyl and Methoxymethyl Groups
Conformational properties and the gauche effect of the two functional groups, hydroxymethyl and methoxymethyl, in hexopyranosides have been studied with ab initio methods using ...
Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations
Abstract We present a CHARMM Carbohydrate Solution Force Field (CSFF) suitable for nanosecond molecular dynamics computer simulations. The force field was derived from a recentl...
Computational Study on the Properties and Structure of Methyl Lactate
A theoretical study on the properties and molecular level structure of the very important green solvent methyl lactate is carried out in the gas phase and methanol and water sol...
α-Helical stabilization by side chain shielding of backbone hydrogen bonds
We study atomic models of the thermodynamics of the structural transition of peptides that form α-helices. The effect of sequence variation on α-helix formation for alanine-rich...
P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations
Abstract Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent th...
Publication Info
- Year
- 1990
- Type
- article
- Volume
- 29
- Issue
- 8-9
- Pages
- 1243-1248
- Citations
- 81
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
81
OpenAlex
Cite This
Loes M. J. Kroon-Batenburg,
J. Kroon
(1990).
Solvent effect on the conformation of the hydroxymethyl group established by molecular dynamics simulations of methyl‐β‐<scp>D</scp>‐glucoside in water.
Biopolymers
, 29
(8-9)
, 1243-1248.
https://doi.org/10.1002/bip.360290813
Identifiers
- DOI
- 10.1002/bip.360290813