Recently published in the Journal of Chemical information and Modelling from the SCRU Lab is BRIDGE see citation : An Open Platform for Reproducible High-Throughput Free Energy Simulations. This research was undertaken by Tharindu Senepathi as a part of his PhD project supervised by Prof. Kevin J. Naidoo and co-supervised by Dr. Christopher Barnett.
The paper presents BRIDGE (or the Biomolecular Reaction and Interaction Dynamics Global Environment), an open-source web platform developed with the aim to provide an environment for the design of reliable methods to conduct reproducible biomolecular simulations. Built on the Galaxy bioinformatics platform, BRIDGE is able to centralize components of workflow, including protocols for experimentation. This construction improves the accessibility, shareability, and reproducibility of computational methods for molecular simulations.
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.
An international effort aiming to alert the public to the prevalence of breast cancer. Breast cancer is, in South Africa as well as worldwide, one of the most common types of cancer and is the most commonly occurring cancer amongst South African women. According to statistics sourced from the National Cancer Registry, breast cancer mainly affects older women, with an estimated lifetime risk of 1 in 27. Breast cancer also affects men, although the lifetime risk is significantly lower affecting 1 in 763 men.
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.