We are working on two subjects using molecular modeling and simulations: Proteins and (bio)materials.

We aim to understand the functional dynamics of protein complexes and their allosteric mechanisms to determine potential drug binding sites. We use various computational techniques such as elastic network models, residue network models, molecular dynamics simulations, and molecular docking.

We are also interested in solid surface-ligand interfaces to develop controlled drug delivery systems. We employ molecular mechanics including Monte Carlo and molecular dynamics simulations.