Simulations of carbohydrate conformational dynamics and thermodynamics

In this thesis, free energy calculations are employed to establish the conformation freedom of selected carbohydrates. The focus is on the biologically important (1-4)-linked glucans, although the α(1-1) α and α(1-6) linkages are also investigated. Two principal types of potential of mean force (PMF) caltulation are used: free energy calculations for ratations about dihedral angles and end-to-end distance free energy calculations for the extension and compression of oligosaccharide strands.

Grantor dc:publisher.institution

Department of Chemistry

Year dc:date.issued

2003

Author dc:creator

• Kuttel, Michelle Mary

Advisor dc:contributor.advisor

• Naidoo, Kevin J

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/11427/6322

OAI identifier oai:identifier

oai:open.uct.ac.za:11427/6322