I'm a PhD student in the Michel research group based in the Edinburgh University School of Chemistry. I'm specialising in the development of physics-based methodologies (particularly free energy calculations and enhanced sampling) to aid the rational design of small-molecule therapeutics within the field of targeted protein degradation.
I am currently developing a path-based free energy calculation protocol for various Protein-Protein Interactions (PPIs) targeted by molecular glue degraders. This includes systems such as BRD4-DCAF16 and CRBN-CK1a. By implementing Umbrella Sampling simulations within a framework based on Woo and Roux's geometrical route with Boresch-style orientational restraints, this allows for precise calculation of the standard binding free energy for various systems related to the ternary complex exploited by proteasomal degradation. Combining this free energy protocol with restraint-guided docking in HADDOCK allows for structural prediction of native PPIs targetable by glues and PROTACs.
Other work includes:
- Contribution to the Sire open-source molecular modelling framework
- Automated processing of order forms for customised PlayerLayer kit (Edinburgh University Badminton Club)