Research Areas

Our research areas are as following:

Computer-Aided Drug Design & Discovery:

Some technics we use are:

QSAR (Quantitative structure–activity relationship), pharmacophore analysis, molecular docking studies, database preparation, virtual screening, molecular dynamics.
Summary of an example of what we do:
Using experimentally known active ligand series, we generate a pharmacophore model. We collect commercially available small ligand databases and generate big database of molecules by calculating conformations of each ligand at desired pH states. Using the aforementioned pharmacophore model, we search through that database to see best mapped ligand. Then, in order to see interaction of those ligands with the desired target, we prepare target receptor structure and dock the ligands into the active site. Finally, after analyzing the interactions, we can offer those ligands as promising drug candidates or optimize those ligands to increase their activities or decrease toxic effects without losing desired interactions.

Electronic structure calculations.

Some of the calculations that we study:

⚪Reaction path analysis,
⚪PES (Potential energy surface) analysis,
⚪Frontier molecular orbital analysis.

Reactive intermediates:

⚪Intermediates that involve in organic reactions,
⚪Organometallic chemistry.