Computation and Modelling
Parallel Computing | QM/MM Computations | Free Energy Computations | Coarse Grain Computations | Molecular Modelling | Ionic Liquid Property Design
Informatics and Visualisation
Glycoinformatics | Bioinformatics | Structural Biology | Cheminformatics | Visual Analytics
Cancer Translation Science Laboratory
Glycobiology | Next Generation Antimicrobials | Cancer


Friday, 20 October 2017
Scientific Computing International Lecture Series

Professor Jonathan W. Essex (Director of Research, Computational Systems Chemistry, Chemistry Department, University of Southampton) has been invited as part of the SCILS. 

He will present a DEPARTMENTAL LECTURE on Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures.
Further information about Prof Essex and his research is available at

Publication Date:
Wednesday, October 4, 2017 - 15:30
Masters in Computational Science has its first graduate

Members of the Scientific Computing Research Unit (SCRU) celebrated with Tharindu Senapathi as he became the first graduate of the Master degree in Computational Science at UCT and in South Africa.

Publication Date:
Wednesday, August 23, 2017 - 14:45
Novel Multidimensional Enzyme Reaction Dynamics method reported in ACS Catalysis

Multidimensional Reaction Dynamics Reveal How the Enzyme TcTS Suppresses Competing Side Reactions and Their Side Products. The suppression of competing reactions that lead to side products is one of the key mechanistic actions defining enzyme catalysis. The transfer of sialic acid (SA) in a water solution is susceptible to two competing side reactions, but a single product is the outcome in the glycosylation and deglycosylation.

Publication Date:
Thursday, March 23, 2017 - 06:15