Dr Rizqah Kamies joined the Scientific Computing Research Unit in 2017 as a postdoctoral fellow. Rizqah managed the Cancer Translation Laboratory and worked on testing computational designs of key cancer targets inhibitors.
Dr Chris Barnett attended the Galaxy Community Conference 2019 in Freiburg, Germany. He presented on "Galaxy Computational Chemistry" and overviewed his collaborative research on creating computational tools, the BRIDGE platform (see the publication) and the Galaxy computational chemistry community. Applications for the tools include investigation of molecular conformation, protein dynamics and bio-orthogonal sugars. Tools for analysis of bio-orthogonal sugars and post analysis of ab initio MD simulations are in further development. Many of the tools are currently available at https://cheminformatics.usegalaxy.eu in collaboration with Björn Grüning, Simon Bray and the University of Freiburg.
Congratulations to Ananya Gangopadhyay, who graduated in April with a Masters Degree in Computational Science, with distinction, her thesis titled Accelerator-based Look-up Table for Coarse-grained simulations.
Matthew Coulson is a Master student in the informatics group of the Scientific Computing Research Unit. His research has dealt mainly with unsupervised learning techniques, creating software to aid in the separation of samples into clusters. This research formed the subject for his Masters in Computational Science. One of the key research themes in the SCR Unit is a molecular understanding of cancer. The software Matthew developed uses gene-expression data to provide a visualization which assists in differentiation between different types of cancer cells, as well as cancer vs. non-cancer cells.