Simulations of carbohydrate conformational dynamics and thermodynamics
Doctoral Thesis
2003
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University of Cape Town
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Abstract
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.
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Kuttel, M. 2003. Simulations of carbohydrate conformational dynamics and thermodynamics. University of Cape Town.