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


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