QUANTUM EFFECTS IN BIOLOGICAL SYSTEMS WORKSHOP, 2024

Research in Professor Klinman's laboratory is concerned with the nature of enzyme catalysis. Despite tremendous progress over the last decades, much remains to be learned and we are far from being able to design proteins from first principles. At the current time there is a paucity of information concerning reaction barrier shapes at enzyme active sites, as well as the contribution of protein dynamics to bond cleavage processes. An extremely valuable approach to these questions involves the detection and quantitation of hydrogen tunneling in enzymatic reactions. The Klinman group has amassed evidence that room temperature nuclear tunneling occurs among a long list of enzymatic reactions.  A quantitative treatment of the data is providing insight into the role of protein/heavy atom motions in promoting C-H activation via a tunneling process. Additionally, the use of site specific mutagenesis and H/D exchange, together with homologous proteins from different temperature niches, is making it possible to address how discrete substrate-protein binding interactions and protein dynamics influence the efficiency of the tunneling process.

Research in the Hammes-Schiffer group centers on the development and application of theoretical and computational methods for describing the fundamental physical principles underlying charge transfer reactions, dynamics, and quantum mechanical effects in chemical, biological, and interfacial processes. Her group has developed theories for proton-coupled electron transfer (PCET) and applied these theories to a wide range of experimentally relevant systems. Her group has also developed the nuclear-electronic orbital (NEO) method for including nuclear quantum effects in quantum chemistry calculations and for nuclear-electronic quantum dynamics simulations.

The Olaya-Castro research group aims to elucidate fundamental quantum principles underlying energy dynamics and conversion at the biomolecular level. Furthermore to develop theoretical approaches that bring together in a complementary fashion concepts from modern quantum science, physical chemistry and biophysics. Our current focus is on the theoretical prediction of signatures and consequences of non-trivial quantum behaviour in the electronic and vibrational dynamics of photo-activated biomolecules.

The Engel Group strives to exploit femtosecond dynamics to steer and to control excited state reactivity. We use a combination of ultrafast spectroscopy, theory, synthesis, and biophysics to approach this problem. Our goal is to isolate and identify new design principles to control quantum dynamics.