Our research is focused on elucidating fundamental molecular mechanisms of enzyme catalysis with a special emphasis on biological energy conversion. Our work concentrates on mechanistic aspects of charge transfer processes, in particular, on understanding proton-coupled electron transfer (PCET) reactions in respiratory and photosynthetic enzymes. We are interested in how the catalysis couples to conformational, hydration, and electrostatic changes, and how these process mediate long-range couplings effects. We further aim to capture and employ the functional principles to design new man-made artificial catalysts in simpler (bio)chemical frameworks. Of particular interest for our research is the respiratory complex I superfamily, cytochrome oxidases, and photosystem II, where we aim to understand how chemical reactions are employed for thermodynamically driving ion transport processes, and how mutations may lead to development of disease.
To address the function of these complex systems, we employ and develop different computational multi-scale methodology that ranges from quantum chemical and hybrid quantum/classical (QM/MM) methods to large-scale classical and coarse-grained molecular dynamics (MD) simulations, which are combined with different free-energy methods to study rare events. This allow us to address the structure, energetics, and dynamics of the complex chemical systems on fs-μs/ms timescales for system up to millions of particles. Methods of computational biochemistry provide complementary information to many experimental techniques, and therefore offer powerful tools for probing mechanistic hypotheses at a molecular level. To obtain complementary information to the computational studies, we perform biochemical, structural, and biophysical experiments within our biochemistry wet-lab, and use methods of protein design to test and validate functional motifs.
Our work on photobiological systems aims to explain how different chemical environments affect light-capturing properties of molecules by imposing electrostatic or mechanical strain, and/or polarization effects on the chromophore. We work on chromophores and photocatalysts in different chemical and biochemical environments. Our work has focused on explaining molecular basis for optical shifts in bacterial light receptors and light-driven ion pumps, as well as light-capturing properties of both artificial and natural proteins.