Molecular Simulations and Design
Being a part of the http://www.ecostbio.eu/, I am engaged in a project which deals with controlling the spin states in biomolecular catalytic processes. We have been interested to model such a phenomenon for the Mo(V) catalytic species of Formate Dehydrogenase (FDH) enzyme. Nature mostly uses metal ions to activate the inert molecules, and modulates their reactivity. The metallic Mo-center of the FDH can activate the small inert molecule, CO2 into chemical fuel HCOO−, which is used in the chemical industries on large scales. In fact, serving as the complementary of the classical experimental chemistry tools, the computational chemistry tools, in this 21st century, are unravelling the complex mechanistic basis and operational principles, and aparrently lead us to design efficient catalysts.
My responsibilities are as followings:
- Modelling the Mo(V) intermediates of the catalytic mechanism of FDH.
- Characterizing the spectroscopic properties of Mo(V) species, specially using theoretical electron paramagnetic resonance (EPR) and x-ray spectroscopic techniques.
Fig. Active site of the Mo-FDH