Yelekçi Kemal

Research and development involving studies of drug design and drug action, receptor ligand interaction and transporter protein mechanisms. 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, molecular modeling quantum mechanics (QM), lead optimization to the ADMET analysis 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 special interest.