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.

Includes bibliographical references.

Country

South Africa

Related Organizations

University of Cape Town
South Africa

Keywords

Chemistry

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