About Us
We mainly interested in multiscale modeling in chemistry/biochemistry.
Computational studies in our laboratory are carried out in the following areas:
-Using electronic structure methods for the prediction of chemical reaction mechanisms of organic/bioinorganic molecules
- Molecular dynamic simulations of biological systems, modeling ezymatic reaction mechanisms using MD and hybrid semiemipirical QM/MM methods
- Modelling the adsorption and controlled release of drugs from mesoporous structures particularly metal-organic frameworks
- Computer-aided drug design studies