One of our top researchers, Professor Michelle Kuttel, recently made the cover of the Journal of Computational Chemistry. The computational work was performed on the UCT HPC cluster using our Supermicro GPU nodes.
The cover image depicts a highly-branched repeating glycogen-like polysaccharide containing 740 glucose monomers created with the CarbBuilder software. CarbBuilder is a portable command-line tool for producing three-dimensional molecular models of carbohydrates from the simple text specification of a primary structure. CarbBuilder can generate a wide range of carbohydrate structures, from monosaccharides to large, branched polysaccharides. CarbBuilder Version 2.0, discussed on page 2098 (DOI:10.1002/jcc.24428), supports monosaccharides of both mammalian and bacterial origin and a range of substituents for derivatization of individual sugar residues. This improved version has a sophisticated building algorithm to explore the range of possible conformations for a specified carbohydrate molecule.