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.

Publications

2021-2024

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.

Poverlein, M.C., Hulm, A., Dietschreit, J.C.B., Kussmann, J., Ochsenfeld, C. and Kaila, V.R.I. (2024). QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. J Chem Theory Comput, 20, 13: 5751-5762. doi: 10.1021/acs.jctc.4c00199.

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.

Schubert, L., Chen, J.-L., Fritz, T., Marxer, F., Langner, P., Hoffmann, K., Gamiz-Hernandez, A.P., Kaila, V.R.I., Schlesinger, R. and Heberle, J. (2023). Proton Release Reactions in the Inward H+ Pump NsXeR. J Phys Chem B. doi: 10.1021/acs.jpcb.3c04100.

Sirohiwal, A., Gamiz-Hernandez, A.P. and Kaila, V.R.I. (2024). Mechanistic Principles of Hydrogen Evolution in the Membrane-Bound Hydrogenase. J Am Chem Soc, 146, 26: 18019-18031. doi: 10.1021/jacs.4c04476.