Computational chemistry is a fast emerging field and today is widely applied to solve
complex chemical and biochemical problems in both academia and the chemical and pharmaceutical
industries. In this field, highly accurate quantum chemical methods implemented in
the advanced commercial software and state-of-the-art computers including super computing
facilities are used to explore chemistry. In our research group, we apply computational
approaches, namely pure quantum mechanical (QM), hybrid quantum mechanics/ molecular
mechanics (QM/MM), molecular dynamics (MD) simulations and molecular docking, to
investigate reaction mechanisms catalyzed by both enzymatic and non-enzymatic systems.