Research in computational chemistry uses computers as tools. Molecular modeling can be used for the design or investigation what happens in a variety of experiments.

• Drug design and prediction of drug molecule bound to the active site of the enzyme involved in the desired disease using molecular docking and molecular dynamics techniques.

• The study of the binding between sensor molecules and heavy metal ions using Geometry optimization techniques. This will enable the design of a new type of sensor that is optimized and highly effective in the trapping of heavy metal ions.

• The study of the in situ forming matrix in drug delivery system using molecular dynamics technique.

• The application of density functional theory (DFT) to gain insights into various aspects of chemical processes at surfaces, including molecular binding, adsorption mechanism, thermodynamics and kinetics of chemical reaction, electrocatalysis, heterogeneous catalysis, as well as the structural and electronic properties of advanced functional nanomaterials.