Conformation, dynamics, solvation and relative stabilities of selected β-hexopyranoses in water: a molecular dynamics study with the gromos 45A4 force field
Authors:
- Martin MüllerMMMartin Müller
- Philippe H. HünenbergerPhilippe H. Hünenberger
- 1 October 2007
- journal article
- review article
- Published by Elsevier in Carbohydrate Research
- Vol. 342 (14) , 2097-2124
Abstract
No abstract availableKeywords
This publication has 353 references indexed in Scilit:
- Empirical force fields for biological macromolecules: Overview and issuesJournal of Computational Chemistry, 2004
- An improved OPLS–AA force field for carbohydratesJournal of Computational Chemistry, 2002
- Solvated ensemble averaging in the calculation of partial atomic chargesJournal of Computational Chemistry, 2001
- Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulationsJournal of Computational Chemistry, 2001
- Comparison of two force fields by molecular dynamics simulations of glucose crystals: Effect of using ewald sumsJournal of Computational Chemistry, 1993
- Validation of the general purpose QUANTA ®3.2/CHARMm® force fieldJournal of Computational Chemistry, 1992
- Structural information from OH stretching frequencies—conformations of cyclohexanol and cyclohexandiolsSpectrochimica Acta Part A: Molecular Spectroscopy, 1989
- The relation between partial molar heat capacities and the number of equatorial hydroxyl groups of saccharides in aqueous solutionThe Journal of Chemical Thermodynamics, 1985
- Conformational equilibrium of unsulphated iduronate in heparan sulphate tetrasaccharidesGlycoconjugate Journal, 1985
- Hydration of monosaccharides: A study by dielectric and nuclear magnetic relaxationJournal of Solution Chemistry, 1972