Prof. Ville Kaila, Department of Chemistry, Technical University of Munich, Germany

Host: Paula Mulo

Description of research:

The research of Prof. Ville Kaila is focused on enzymatic and biomimetic catalysts for energy conversion. These processes are studied in respiratory and photosynthetic enzymes, but also in non-biological systems such as water-splitting molecular catalysts and molecular capsules. Prof. Kaila applies and develops powerful computational methodology ranging from ab initio quantum chemical techniques, hybrid quantum mechanics/classical mechanics (QM/MM) and subsystems methods, to large-scale classical molecular dynamics simulations, free-energy and continuum approaches.

Prof. Kaila will describe his recent work on the respiratory Complex I, and he will discuss how combination of experiments and multi-scale molecular simulations can provide a powerful methodology to obtain a molecular-level understanding of the structure, energetics, and dynamics of energy-capturing proteins, and how such methods can further be employed to engineer and design new proteins with desired target functions.

Selected publications:

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 Proc. Natl. Acad. Sci. USA 112:11571-11576.

Kmita K, Wirth C, Warnau J, Guerrero-Castillo S, Hunte C, Hummer G, Kaila VRI, Zwicker K, Brandt U, Zickermann V. (2015) Accessory NUMM (NDUFS6) subunit harbors a Zn-binding site and is essential for biogenesis of mitochondrial complex I.  Proc. Natl. Acad. Sci. USA 112:5685-5690.

Boczek EE, Reefschläger LG, Dehling M, Struller T, Häusler E, Seidl A, Kaila VRI, Buchner J (2014) Conformational processing of oncogenic v-Src kinase by Hsp90. Proc. Natl. Acad. Sci. USA 112: E3189-3198.

Wikström M, Sharma V, Kaila VRI, Hosler J, Hummer G (2015) New perspectives on proton pumping in cellular respiration. Chem. Rev. 115, 2196-2221.

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.

Kaila VRI ,  Wikström M, Hummer G (2014) Electrostatics, Hydration, and Proton Transfer Dynamics in the Membrane Domain of Respiratory Complex I. Proc Natl Acad Sci USA 111, 6988-6993.

Schotte F, Hyun S-C,  Kaila VRI, Kamikubo H, Dashdorja N, Henry E, Graber T, Henning R, Wulff M, Hummer G, Kataoka M, Anfinruda PA (2012) Picosecond Photobiology: Watching a Signaling Protein Function in Real Time via Time-resolved Laue Crystallography. Proc Natl Acad Sci USA 109, 19256-19261.