SCRU, in collaboration with researchers from the UK (from universities including the University of Southampton and Cambridge) have developed a Python library which automates relative protein−ligand binding free energy calculations in GROMACS. These free energy calculations are an increasingly promising approach for facilitating drug discovery.
SARS-CoV-2, more commonly known as COVID-19 or simply the coronavirus, has consumed the medical and scientific research community for the majority of 2020. In particular, the foci have been a search for a vaccine to prevent illness and therapeutics to treat the critically ill. A recent article in GEN makes the point that the secret to a vaccine for COVID-19 or therapeutic may lie with glycans.
Congratulations to Matthew Coulson, who graduated in March with a MSc in Computational Science with distinction, his thesis entitled “Machine Learning Algorithm Development for Separating Cancer Sub-Classes”.
Researchers from across South Africa gathered in Johannesburg for the Centre for High Performance Computing (CHPC) Conference. The conference was held from the 1-5 of December 2019 and attracted researchers from South Africa’s top research institutions, including Wits University, University of Kwazulu Natal and Stellenbosch University.
The Scientific Computing Research Unit will be a hosting the Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE) workshop on Thursday 5th December 2019. Professor Kevin Naidoo will open the workshop which will be presented by Dr Chris Barnett and Mr Tharindu Senapathi (PhD student). Dr Gerhard Venter presented a talk entitled "Predicting Thermodynamic Properties of Ionic Liquids — from Molecular Simulation to Machine Learning". Emre Kaya, Tharindu Senapathi, Tomás Bruce-Chwatt, Lenard Carroll and Tayla Wilson all presented posters at the conference. Lenard Carroll won 1st prize for the poster presentation.