Multiscale biomolecular simulations applied to cellular respiration and photosynthesis
Principal Investigators: Prof. Dr. Ville R. I. Kaila (Stockholm University)
Ville Kaila’s work is focused on understanding molecular principles of enzyme catalysis, with a special emphasis on how biological systems capture and store chemical and light energy. These processes are of key importance for elucidating the molecular basis of cell respiration and photosynthesis, and a main research theme within the CRC1078. To obtain insight into the structure, energetics, and dynamics of these membrane-bound proteins, Kaila’s research team employs and develops new methodologies of computational biochemistry that are combined with biochemical and biophysical experiments
Allgöwer, F., Gamiz-Hernandez, A.P., Rutherford, A.W., and Kaila, V.R.I. (2022). Molecular Principles of Redox-Coupled Protonation Dynamics in Photosystem II. J Am Chem Soc, 144, 16: 7171-7180. doi: 10.1021/jacs.1c13041.
Katsyv, A., Kumar, A., Saura, P., Pöverlein, M.C., Freibert, S.A., T. Stripp, S., Jain, S., Gamiz-Hernandez, A.P., Kaila, V.R.I., Müller, V. and Schuller, J.M. (2023). Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. J. Am. Chem. Soc. doi: 10.1021/jacs.2c11683.
Saura, P., Riepl, D., Frey, D.M., Wikström, M. and Kaila, V.R.I. (2022). Electric fields control water-gated proton transfer in cytochrome c oxidase. PNAS, 119, 38. doi: 10.1073/pnas.2207761119.