We aim to understand the dynamic processes in proteins and how these are linked to their functions.
Properly regulated enzymes ensure the catalytic functions of life. We combine time-resolved structural biology and QM/MM methods to decipher the detailed mechanisms of these reactions with remarkable temporal and spatial resolution, enabling us to track proton and electron transfers during enzyme catalysis.
We are keen to harness computational power to study protein dynamics, from dramatic conformational changes to large-scale intermolecular interactions.
We develop a deep understanding of the structural aspects of key targets and use active learning-based high-throughput virtual screening (HTVS) methods to identify potent small molecule regulators.
We have developed a method called Ligand-Enriched Site Identification (LESI) to investigate a wide range of disease-related targets and their potential for binding with potent molecules. A comprehensive sweep of the Network of Cancer Genes has identified a handful of key targets with strong potential for drug discovery. We plan to conduct structural studies on the top candidates and expand our exploration to other diseases.
