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Latest news for the Scientific Computing Research Unit

Public Lecture - Prof Michael Levitt, Stanford University, 2013 Nobel Prize Laureate for Chemistry
Friday, November 17, 2017 - 15:30

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.

Breast Cancer Awareness Month
Monday, October 23, 2017 - 14:15

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.

Scientific Computing International Lecture Series
Wednesday, October 4, 2017 - 15:30

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

In memory of Dr Karl Wilkinson : 19-02-1981 to 25-08-2017
In memory of Dr Karl Wilkinson
Friday, August 25, 2017 - 10:00


Dr Karl Wilkinson : 19-02-1981 to 25-08-2017

There are moments in the lives of even the most rationale amongst us when we are reminded of our frailty and of the strength we draw from being amongst like minded souls. Today is such a day for the colleagues and students in the Scientific Computing Research Unit and the Department of Chemistry.  We have lost Karl Wilkinson a friend, a colleague, a mentor, a young mind that gave us so much.


Masters in Computational Science has its first graduate
Wednesday, August 23, 2017 - 14:45

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.

Novel Multidimensional Enzyme Reaction Dynamics method reported in ACS Catalysis
Thursday, March 23, 2017 - 06:15

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.

Mr Ian Rogers receives the South African Chemical Institute (SACI) award
Tuesday, November 22, 2016 - 10:00

As a SACI Post-Graduate Awardee, Mr Rogers was nominated as a young innovative chemist and is the University of Cape Town recipient. 

The recipients of the award should be considered as being “young innovative chemists”. The characteristics of such a person are: Innovation, Independence, Enterprise. This award is made to students engaged in research towards an MSc or PhD degree at a University, or a MTech or DTech degree at a University of Technology. The number of medals awarded shall not exceed five per annum, and the awards are limited to one per institution.

Glycosyltransferase Gene Expression Profiles Classify Cancer Types and Propose Prognostic Subtypes
Tuesday, May 24, 2016 - 16:00

The combined effect of differential expression leading to cancer segregation and highly ranked importance of GT genes in cancer identification emphasizes that the biochemical pathways underlying key phenotypes across cancers differ significantly.

SCRU Launches the Masters in Computational Science degree
Friday, January 1, 2016 - 16:00

This Degree programme aims to prepare students in the methodology required to undertake research in computational science as applied to chemistry, chemical biology, biophysics and chemical physics.