Current Group members
Allan’s work is focused on developing molecular clips containing super electron donors developed by the Murphy group, with the aim of replacing transition-metal catalysed cross-couplings. Allan uses Density Functional Theory to aid in the design of molecular clips, and hopes to use a meta-heuristic search optimiser to rank binding conformations of substrates following design of molecular clips.
My PhD is a collaborative programme between GSK and the University of Strathclyde. My project is about applying computational methods for a rational design of biocatalyst mainly using QM/MM methods. QM/MM calculations will allow me to gain further insight into enzyme's catalytic mechanisms and simulate the effect of mutations.
Mark’s project will use a combination of computational theory and experimental work to assist in the development of novel organic super electron donors, with aim of transition metal free coupling reactions.
Inês is working towards a PhD in a collaborative project between Dr. Tell Tuttle and Prof. Rein Ulijn. Her project is on the self-assembly and molecular modelling of aromatic peptide amphiphiles. The objective is to both experimentally and computationally, evaluate these as emulsion stabilisers and to study their final supramolecular structures at the water/oil interface.
The aim of Florimond’s project is to find organic electron donors, which can promote the coupling reactions between two aryl moieties without the requirement of any transition metal. His computational studies are mainly to check the energy barriers of the electron transfer reactions from an electron donor to an aryl halide (with Marcus theory) and of the coupling reaction cycle.
Katie’s work is a combination of computational theory and synthetic studies in collaboration with Professor John Murphy. Katie applies density functional theory to gain further insight into her mechanistic studies, supporting her experimental work. Katie’s project uses an organic electron donor for the transition metal-free formation of -aryl carbonyl bonds.
Gary is working with the field of molecular dynamics to discover how the self-assembly of peptide systems are driven. In a joint experimental and theoretical project, Gary uses the predictive tool of theoretical chemistry to hand pick interesting peptides that show self-assembling behaviour. The purpose of this is for implementation in the food industry where these self-assembly features enhance the structure of products or stabilise proteins.
Armelle Le Gall
My PhD is being carried out at GSK. My project has been focussing on molecular docking in a drug discovery context. I started my studies in a rigid receptor and recently I have been concentrating on how to take protein flexibility into account in docking experiments. In particular, I have been using induced fit docking (IFD) and trying to improve the IFD protocol, in particular, focussing on modifying the scoring function.
Previous Group Members
Undergraduate Project Students
Undergraduate Summer Students
Now PhD student in the Sauer Lab, HU Berlin