Atomistic view of biological phenomena

The computational biochemistry research group focuses on investigating the dynamics of complex biological systems and revealing modulation mechanisms of these systems. For this purpose, our group intensively use a plethora of state-of-art computational techniques such as quantum mechanical (QM), molecular dynamics (MD) and molecular mechanics (MM-docking). These calculations help to identify structures in their dynamic forms, which are impossible to get by any experimental techniques. In addition, these calculations in collaboration with experimental thermodynamic and kinetic data provided from experimentalists increase our understanding on biological systems that reveal the effect of modulator molecules on the structures and activites of the complex biological systems. Our research also comprises the first step of design of small drug modulators (activator/inhibitor) for disease making bio-molecules.