Theoretical and Computational Biochemistry Group

Professor (W3) in Computational Biocatalysis, Computergestützte Biokatalyse

Our research is focused on understanding molecular principles of enzyme catalysis, with special emphasis on biological energy conversion machinery involved in cell respiration and photosynthesis. To this end we employ and develop state-of-the-art methodology of Theoretical and Computational Biochemistry in combination with biophysical protein design approches to obtain insight in the structure, energetics, and dynamics of the biomolecules. 

Please also visit our research group home page.

Selected key publications (see full publication list)

  • Warnau J, Sharma V, Gamiz-Hernandez AP, Di Luca A, Haapanen O, Vattulainen I, Wikström M, Hummer G, Kaila VRI (2018) Redox-Coupled Quinone Dynamics in the Respiratory Complex I. PNAS 115: E8413-E8420.
  • Mader SL, Bräuer A, Groll M, Kaila VRI (2018) Catalytic mechanism and molecular engineering of quinolone biosynthesis in dioxygenase AsqJ. Nature Comm 9, 1168:1-8.
  • Supekar S, Kaila VRI (2018) Activation dynamics of the K-channel in cytochrome c oxidase. Chem Science 9:6703-6710.
  • Gamiz-Hernandez AP, Jussupow A, Johansson MP, Kaila VRI (2017) Terminal Electron-Proton Transfer Dynamics coupled to Quinone reduction in Respiratory Complex I. JACS 139:16282-16288.
  • Suomivuori C-M, Gamiz-Hernandez AP, Sundholm D, Kaila VRI (2017) Energetics and dynamics of a light-driven sodium-pumping rhodopsin. PNAS 114:7043-7048. Cover issue.
  • Di Luca A, Gamiz-Hernandez AP, Kaila VRI (2017) Symmetry related proton transfer pathways in respiratory Complex I. PNAS 114:E6314-E6321.
  • Sharma V, Belevich G, Gamiz-Hernandez AP, Róg T, Vattulainen I, Wikström M, Hummer G, Kaila VRI (2015) Redox-Induced Activation of the Proton Pump in the Respiratory Complex I. PNAS 112:11571-11576.
  • Supekar S, Gamiz-Hernandez AP, Kaila VRI (2016) A Protonated Water Cluster as a Transient Proton Loading Site in Cytochrome c Oxidase. Angew Chemie Intl Ed 55:11940-11944.
  • Kaila VRI, Wikström M, Hummer G (2014) Electrostatics, Hydration, and Proton Transfer Dynamics in the Membrane Domain of Respiratory Complex I. PNAS 111:6988-6993.
  • Kaila VRI, Schotte F, Hyun S-C, Hummer G, Anfinrud PA (2014) Reconciling contradictions in time-resolved x-ray structures of early intermediates in the photocycle of photoactive yellow protein. Nature Chem 6:258-259.

The Kaila research team - spring 2017

From left to right: Mikko, Mona, Daniel, David, Ruth, Sven, Ville, Lukas, Sophie, Alex, Judith, Ina, Michael, Patricia, Ana, Andrea, Shreyas, Calle (not on picture).

Group spring 2014 (from left: Shreyas, Ilke, Calle, Ville, Lucas, Ruth, Artiom, Ana)
Group autumn 2014 (from left: Shreyas, Ilke, Alex, Qi, Ville, Judith, Ana, Mikael, Tom)