Kuttel, Michelle M. (2008) Conformational free energy maps for globobiose (a-D-Galp-(1-4)-b-D-Galp) in implicit and explict aqueous solution, Carbohydrate Research, 343, 1091-1098, Elsevier.
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Abstract
Four Ramachandran maps of the conformational potential of mean force (PMF) for the galactose disaccharide globobiose(alpha-D-Galp-(1-4)-beta-D-Galp) were calculated in vacuum, explicit water, with a simple high dielectric constant and a distance dependent dielectric coefficient, respectively. This simple model of the galactanalpha-(1-4)-linkage is shown to be conformationallyrestricted, with only a small range of syn-phi syn-psi conformations predominating at standard temperature and pressure. This has implications for the preferred conformation and chain dynamics of alpha-galactosides. In addition, comparison of the relevant PMF surfaces reveals the substitution of a high dielectric constant for explicit water solution to be a valid approximation for reproducing the minimum energy conformation of this glycosidic linkage.
| Item Type: | Journal article (paginated) |
|---|---|
| Additional Information: | DOI information: 10.1016/j.carres.2008.01.038 |
| Uncontrolled Keywords: | Globobiose Digalactoside Disaccharide Distance-dependent dielectric |
| Subjects: | Computing methodologies > Modeling and simulation |
| Date Deposited: | 22 Oct 2008 |
| Last Modified: | 10 Oct 2019 15:34 |
| URI: | http://pubs.cs.uct.ac.za/id/eprint/486 |
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