研究领域

Physical and Theoretical Chemistry

The reasearch of Prof. Kaila (*1983) is focused on elucidating fundamental molecular mechanisms of enzyme catalysis with 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 insight in the structure, energetics, and dynamics of biomolecules. Of special interest for his reasearch are proton-coupled electron transfer (PCET) in the respiratory enzymes Complex I (NADH:ubiquinone-oxidoreductase) and cytochrome c oxidase, and mechanisms of light-capture in biological photoreceptors and light-driven ion pumps.

近期论文

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Gamiz-Hernandez AP, Kaila VRI (2015) Conversion of Light-Energy Into Molecular Strain in the Photocycle of the Photoactive Yellow Protein (submitted) Gamiz-Hernandez AP, Neycheva IA, Send R, Sundholm D, Kaila VRI (2015) Protein-Induced Color Shift of Carotenoids in β-Crustacyanin (submitted). Sharma V, Wikström M, Róg T, Vattulainen I, Hummer G, Kaila VRI (2014) Redox-Induced Activation of the Proton Pump in the Respiratory Complex I (submitted) 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. (submitted) Wikström M, Sharma V, Kaila VRI, Hosler J, Hummer G (2015) New perspectives on proton pumping in cellular respiration. Chem. Rev. 115, 2196-2221. Shao Y, Mei Y, Kaila VRI (2014) Performance of time-dependent density functional theory methods on biochromophores (submitted) Gamiz-Hernandez AP, Magomedov A, Hummer G, Kaila VRI (2014) Linear energy relationships in ground state proton transfer and excited state proton-coupled electron transfer J. Phys. Chem. B 119, 2611-2619. 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. 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 Chemistry. 6, 258-259. Zhou X, Sundholm D, Wesolowski A, Kaila VRI (2014) Spectral Tuning of Rhodopsin and Visual Cone Pigments. J. Am. Chem. Soc. (Communication) 136, 2723-2726. Send R, Suomivuori CM, Kaila VRI , Sundholm D (2015) Coupled-Cluster Studies of Extensive Green Fluorescent Protein Models using the Reduced Virtual Space Approach. J Phys Chem B. 119, 2933-2945. Johansson MP, Kaila VRI, Sundholm D (2013) Ab initio, density functional theory, and semi-empirical calculations. Methods in Mol. Biol. 924, 3-27. Kaila VRI, Send R, Sundholm D (2012) Electrostatic Spectral Tuning Mechanism of the Green Fluorescent Protein. Phys. Chem. Chem. Phys. 15, 4491-4495. 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. Kaila VRI, Send R, Sundholm D (2012) The effect of the protein environment on primary photoexcitation events of retinal. J Phys Chem B 116, 2249-2258. Sharma V, Wikström M, Kaila VRI (2012) Dynamic water networks in cytochrome cbb3. Biochim Biophys Acta – Bioenergetics 1817, 726-734. Kaila VRI, Hummer G (2011) Energetics of direct and water-mediated proton-coupled electron transfer. J Am Chem Soc 133: 19040-19043.