Dr. David Wifling

Providing project support in High Performance Computing, Biomedical HPC Applications, Big Data as well as Data Management and Analytics to CompBioMed2, a European Commission H2020 funded Centre of Excellence focussed on the use and development of computational methods for biomedical applications.

Conducting computational studies in the search for selective ligands binding with high affinity to G-protein coupled receptors or ABC transporters (structure based drug design). Performing long time-scale molecular dynamics simulations and applying (enhanced sampling) free energy techniques to investigate the binding modes of ligands and to determine their free energy. Establishing and maintaining a Linux (CentOS 7) GPU cluster consisting of a head node and two nodes.

Molecular modelling and molecular pharmacological studies to determine key amino acids accounting for the high constitutive activity of the human histamine H4 receptor.

Studies of pharmaceutical sciences including education in personally most favoured subjects such as medicinal chemistry, pharmacology, biochemistry, organic chemistry and chemical analysis.