Prof. Dr. Ville R. I. Kaila

Assistant Professor

Computational Biocatalysis



Contact Details

Business card at TUMonline

Academic Career and Research Areas

The research of Professor Kaila (b.1983) focuses on elucidating the fundamental molecular mechanisms of enzyme catalysis with the main emphasis on biological energy conversion systems. He employs state-of-the-art methodology of theoretical and computational biochemistry – including first-principle quantum chemical and classical molecular simulations – to obtain an insight into the structure, energetics and dynamics of biomolecules.

Professor Kaila studied at the University of Helsinki, Finland, and was awarded a MSc in 2006 and a PhD in 2009. After a period spent doing post-doctoral research at the University of Helsinki, in 2010 he was awarded a long-term fellowship by the European Molecular Biology Organization (EMBO) and joined the Laboratory of Chemical Physics at the US National Institutes of Health (NIH). From 2011 to 2013 Professor Kaila adjunct professor in physical biochemistry at the University of Helsinki. In 2013 he was appointed professor of computational biocatalysis (W2, tenure-track) at TUM.


  • Recognition award by the Ruth & Nils-Erik Stenbäck’s Foundation, Finnish Science Foundation (2010)
  • European Molecular Biology Organization (EMBO) Fellowship (2010)
  • The Alfthan’s prize from the Finnish Chemical Society (2009)

Key Publications (alle Publikationen)

Kaila VRI, Send R, Sundholm D: “Electrostatic Spectral Tuning Mechanism of the Green Fluorescent Protein”. Phys Chem Chem Phys. 2013; 15(13): 4491-4495.


Kaila VRI, Hummer G: “Energetics of Direct and Water-Mediated Proton-Coupled Electron Transfer”. J. Am. Chem. Soc. 2011; 133(47): 19040-19043.


Kaila VRI, Hummer G: “Energetics and dynamics of proton transfer reactions along short water wires“. Phys. Chem. Chem. Phys. 2011; 13(29): 13207-13215.


Kaila VRI, Verkhovsky MI, Wikström M: “Proton-coupled electron transfer in cytochrome oxidase”. Chem. Rev. 2010; 110(12): 7062-7081.


Kaila VRI, Johansson MP, Sundholm D, Wikström M: “Interheme electron tunneling in cytochrome c oxidase”. Proc. Natl. Acad. Sci. USA. 2010; 107(50): 21470-21475.