Theoretical Biochemistry (GBQT)

The Theoretical Biochemistry Research Group (GBQT) investigates photochemical, photophysical, physical, and chemical processes in small molecules and proteins at the microscopic level through computational simulations. The methods employed depend on the nature of the problem and the size of the system under study. For investigations involving small molecules, the group applies a wide range of quantum mechanics (QM) methods, including semiempirical methods, density functional theory (DFT), and post-Hartree–Fock methods such as MP2 and Coupled Cluster. For the study of large molecules, such as proteins, molecular mechanics (MM) and QM/MM hybrid methods are implemented. In addition, chemotypological methods and quantitative structure–activity relationship (QSAR) approaches are employed.