Simulations of carbohydrate conformational dynamics and thermodynamics

• Main Author: Kuttel, Michelle Mary
• Other Authors: Naidoo, Kevin J
• Format: Doctoral Thesis
• Language: English
• Published: University of Cape Town 2014
• Subjects: Chemistry
• Online Access: http://hdl.handle.net/11427/6322

Includes bibliographical references. === 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.