Essex Research Group

Computational Simulation of Biomolecular Systems

Leonie Windeln

I work on a project, which centres around α-Conotoxins, which are a class of disulfide-rich cyclic peptides that target human nicotinic acetylcholine receptors (nAChRs). The specificity of these toxins against different isoforms of nAChRs make them attractive pharmacophore candidates.

For using these compounds in a safe way, we aim to elucidate the mechanism of action as well as develop anti-toxins by screening genetically encoded libraries (DELs). In both of these processes, molecular dynamics (MD) simulations are crucial to predict solution structures under physiological conditions.

In collaboration with Prof. Jeremy Frey I am developing machine learning methods for the characterisation of molecular dynamics simulations to better capture the structural changes within the simulations. Furthermore, I will develop bio- and cheminformatics methods to analyse the Next Generation Sequencing data from DEL screens.