Official Project Description
Protein function is closely linked to its dynamic structural behavior, particularly in regions involved in molecular recognition.
Using large-scale molecular dynamics simulations, we are studying intrinsic conformational variability across a diverse set of enzymes.
By analyzing binding pocket flexibility, structural rearrangements, and transient conformations, we aim to understand how active-site dynamics influence ligand binding.
These insights can support advances in drug discovery, enzyme engineering, and a deeper understanding of protein function.