Research Outline

My research background is in computational biophysics, specializing in multi-scale molecular modelling and MD simulation.
My current research topics here at PRIMe center on understanding molecular mechanisms of human disease and designing peptide drugs with computational methods.
First, we perform enhanced sampling MD simulations to study substrate peptide binding to Abl kinase, aiming to design novel cyclic peptides as kinase inhibitors.

Second, we use MD simulations to investigate the recognition and signaling of peptide ligands at GPCRs, aiming to design novel therapeutic peptides.

Third, we model disease-related condensates at multiple scales, aiming to understand condensate-related pathology and treatment.