Theoretical and quantum chemistry is the discipline in which the laws of quantum mechanics are applied to understand and predict molecular behaviour in semiconducting and biological systems. Theoretical modelling of electronic structure and intermolecular interactions is carried out in our laboratory. We perform simulations of the organic reactions and simulations of carrier mobility in organic semiconductors and in bioorganic systems. A Marcus theory and DFT have been recently applied to evaluate the potential transfer of charge carriers between glucose oxidase (GOx) and organic semiconductors as functional materials. Besides, the polypyrrole and polyaniline-based molecularly imprinted polymers (MIPs) for the detection of tryptophan have theoretically been studied to find new supramolecular systems for small biomolecule detection. These theoretical results correlate with the experimental data and provide a promising opportunity for the design and construction of stable and effective biosensors.
Figure. Transport of charge carriers through the moieties of aromatic amino acids, and reorganization energies and energy levels of these moieties from theoretical calculations.