Yelekci Research Lab

In general, I am interested in the research and development of drug design and drug action to treat certain diseases. Specifically, I am interested in the synthesis and characterization of biologically active compounds and testing these compounds against enzymes targets and receptors showing anticancer properties, antiparkinsonian diseases, and neurodegenerations.

Computer-Aided Drug Design, Artificial Intelligence (AI), and machine learning (ML), in silico screening, calculation of free energy profile, elucidation of the flexibility, and dynamical behavior of the protein-substrate complex are some of the major goals. To these aims, our research group exploits computational techniques such as classical molecular dynamics (MD) simulations, AI, ML, quantum mechanics (QM), homology modeling and docking methods to investigate the structure, kinetics and thermodynamics of biological molecules, especially enzyme-ligand complexes. Applications of drug design tools to case studies are of particular interest.