Back
Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments: a molecular dynamics study.
Journal article

Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments: a molecular dynamics study.

Show more…
  • 2004-06-29
Published in:
  • Carbohydrate research. - 2004
Algorithms
Amylose
Carbohydrate Conformation
Carbohydrates
Cellobiose
Cellulose
Computer Simulation
Glucans
Glycosides
Maltose
Methylation
Polysaccharides
Software
Thermodynamics
Time Factors
English Molecular dynamics (MD) simulations were used to study the stability and solvation of amylose and cellulose fragments. The recently developed gromos carbohydrate force field was further tested by simulating maltose, cellobiose, and maltoheptaose. The MD simulations reproduced fairly well the favorable conformations of disaccharides defined by the torsional angles related with the glycosidic bond and the radius gyration of maltoheptaose. The effects of methylation at different hydroxyl groups on the stability of amylose and cellulose fragments were investigated. The methylations of O-2 and O-3 reduce the stability of a single helix more than methylation at O-6, while the latter reduces the stability of a double helix more. Solvation free-energy differences between the unsubstituted amylose and cellulose fragments and the methylated species were studied using the single-step perturbation method. It was found that methylation at O-2 has the biggest effect, in agreement with experiment.
Language
  • English
Open access status
closed
Identifiers
Persistent URL
https://sonar.ch/global/documents/47153
Statistics
Document views: 19 File downloads: