The Department of Atomic and Molecular Physics conducts multidisciplinary research focused on the computational investigation of biological and chemical interactions at the molecular level. A wide range of in silico approaches — including molecular docking, molecular dynamics simulations, ADME/Tox analyses, homology modeling, and Density Functional Theory (DFT) — are effectively utilized in areas such as elucidating the structural and dynamic properties of biomolecules, understanding biological functions, modeling disease mechanisms, and designing novel drug-like chemical agents. These studies are carried out using software tools such as PyRx, AutoDock Vina, GROMACS, Gaussian, AlphaFold, I-TASSER, and SWISS-MODEL, enabling comprehensive analyses of parameters including binding affinities, conformational changes, free energy profiles, pharmacokinetic properties, and electronic structures.

In this context, our department leverages the capabilities of computational science to develop innovative and integrated solutions for the molecular-level understanding of biological and chemical systems, while fostering a dynamic research environment open to interdisciplinary collaboration.