Informatics and Visualisation
Glycoinformatics | Bioinformatics | Structural Biology | Cheminformatics | Visual Analytics
Computation and Modelling
QM/MM Computations | Free Energy Computations | Coarse Grain Computations | Molecular Modelling | Ionic Liquid Property Design
Accelerated Code for Life Science Applications
GPU Hardware acceleration | InfiniBand CPU clusters
Cancer Translational Science Laboratory
Glycobiology | Next Generation Antimicrobials | Cancer
Glycoenzyme Kinetics
Synthesis | High Throughput Screening | Glycoenzyme Assays | Computational Design | Kinetics


Friday, 15 February 2019
Public Lecture - Prof Michael Levitt, Stanford University, 2013 Nobel Prize Laureate for Chemistry

Public Lecture by Prof Michael Levitt, Stanford University 

Birth & Future of Multiscale Modeling

Date:     Friday 17th November, 2017
Venue:  PD Hahn Lecture Theatre 3
Time:    15h30-16h30

Public Lecture available at

Born in South Africa in 1947, Prof Levitt was awarded the 2013 Nobel Prize for Chemistry (shared with Martin Karplus and Arieh Warshel). Prof Levitt’s diverse interests have included RNA & DNA modelling, protein folding simulation, classification of protein folds & protein geometry, antibody modelling, x-ray refinement, antibody humanisation, side-chain geometry, torsional normal mode, molecular dynamics in solution, secondary structure prediction, aromatic hydrogen bonds, structure databases, and mass spectrometry. He has a passion in helping today’s young scientists gain the recognition and independence that his generation enjoyed.

In his talk, Prof Levitt will review how the development of multiscale models for complex chemical systems began in 1967. These same multiscale models have become increasingly popular in applications that range from simulation of atomic protein motion, to protein folding and explanation of enzyme catalysis.

Publication Date:
Fri, 17 Nov 2017 - 15:30
Breast Cancer Awareness Month

October is Breast Cancer Awareness Month, which is an annual campaign to increase awareness of the disease

This is relevant to our research unit as we aim to classify cancer at the genetic and molecular (Glycan) level. Using our mechanistic understanding of glycosylation and glycolysis of tumours we design leads for molecular classes of Cancer. SCRU laboratories collaborate closely with medicinal laboratories as well as human biology laboratories to translate basic research findings into new clinical strategies for diagnosis and therapy.

Publication Date:
Mon, 23 Oct 2017 - 14:15
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:
Wed, 04 Oct 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:
Wed, 23 Aug 2017 - 14:45