Our research is focused on elucidating fundamental molecular mechanisms of catalysis with a special emphasis on enzymatic and biomimetic catalysts for energy conversion. Our work concentrates on mechanistic aspects of charge transfer processes, in particular, proton-coupled electron transfer (PCET), in both natural and biomimetic systems. We study these processes in respiratory and photosynthetic enzymes, but also in non-biological systems such as water-splitting molecular catalysts and molecular capsules. We are interested in how conformational and electrostatic switching is involved in mediating long-range couplings effects, as well as in the function of molecular locks and gates that make the biological systems highly efficient. We further aim to employ these functional principles to design new man-made artificial catalysts in simpler (bio)chemical frameworks. Of particular interest in 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.
To address these complex systems, we develop computational methodology ranging from quantum chemical and hybrid quantum/classical-methods (QM/MM), subsystems approaches, to large-scale classical and corse-grained molecular dynamics (MD) simulations. To study rare events, we use free-energy and continuum approaches. 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 also perform biochemical and biophysical experiments, and use methods of protein design.
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 recent 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.