Ville R I Kaila

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 56

Top Venues

Journal of the American Chemical Society

Nature communications

Proceedings of the National Academy of Sciences of the United States of America

Journal of chemical theory and computation

Technical University Munich

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Technical University Munich Oct 01 2013

Germany

Professor :: Department Chemie

Publications

Abhishek Sirohiwal, Ana P Gamiz-Hernandez, Ville R I Kaila
Mechanistic Principles of Hydrogen Evolution in the Membrane-Bound Hydrogenase. Journal of the American Chemical Society 146 (26) (2024)
Markel Martínez-Carranza, Jana Škerlová, Pyung-Gang Lee, Jie Zhang, Ajda Krč, Abhishek Sirohiwal, Dave Burgin, Mark Elliott, Jules Philippe, Sarah Donald, Fraser Hornby, Linda Henriksson, Geoffrey Masuyer, Ville R I Kaila, Matthew Beard, Min Dong, Pål Stenmark
Activity of botulinum neurotoxin X and its structure when shielded by a non-toxic non-hemagglutinin protein. Communications chemistry 7 (1) (2024)
Daniel Riepl, Ana P Gamiz-Hernandez, Terezia Kovalova, Sylwia M Król, Sophie L Mader, Dan Sjöstrand, Michael Haumann, Peter Brzezinski, Ville R I Kaila
Long-range charge transfer mechanism of the III 2 IV 2 mycobacterial supercomplex. Nature communications 15 (1) (2024)
Maximilian C Pöverlein, Andreas Hulm, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld, Ville R I Kaila
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. Journal of chemical theory and computation 20 (13) (2024)
Daniel Riepl, Ana P Gamiz-Hernandez, Terezia Kovalova, Sylwia M Król, Sophie L Mader, Dan Sjöstrand, Michael Haumann, Peter Brzezinski, Ville R I Kaila
Long-range charge transfer mechanism of the III 2 IV 2 mycobacterial supercomplex. Nature communications 15 (1) (2024)
Daniel Riepl, Ana P Gamiz-Hernandez, Terezia Kovalova, Sylwia M Król, Sophie L Mader, Dan Sjöstrand, Michael Haumann, Peter Brzezinski, Ville R I Kaila
Long-range charge transfer mechanism of the III 2 IV 2 mycobacterial supercomplex. Nature communications 15 (1) (2024)
Markel Martínez-Carranza, Jana Škerlová, Pyung-Gang Lee, Jie Zhang, Ajda Krč, Abhishek Sirohiwal, Dave Burgin, Mark Elliott, Jules Philippe, Sarah Donald, Fraser Hornby, Linda Henriksson, Geoffrey Masuyer, Ville R I Kaila, Matthew Beard, Min Dong, Pål Stenmark
Activity of botulinum neurotoxin X and its structure when shielded by a non-toxic non-hemagglutinin protein. Communications chemistry 7 (1) (2024)
Abhishek Sirohiwal, Ana P Gamiz-Hernandez, Ville R I Kaila
Mechanistic Principles of Hydrogen Evolution in the Membrane-Bound Hydrogenase. Journal of the American Chemical Society 146 (26) (2024)
Abhishek Sirohiwal, Ana P Gamiz-Hernandez, Ville R I Kaila
Mechanistic Principles of Hydrogen Evolution in the Membrane-Bound Hydrogenase. Journal of the American Chemical Society 146 (26) (2024)
Markel Martínez-Carranza, Jana Škerlová, Pyung-Gang Lee, Jie Zhang, Ajda Krč, Abhishek Sirohiwal, Dave Burgin, Mark Elliott, Jules Philippe, Sarah Donald, Fraser Hornby, Linda Henriksson, Geoffrey Masuyer, Ville R I Kaila, Matthew Beard, Min Dong, Pål Stenmark
Activity of botulinum neurotoxin X and its structure when shielded by a non-toxic non-hemagglutinin protein. Communications chemistry 7 (1) (2024)
Maximilian C Pöverlein, Andreas Hulm, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld, Ville R I Kaila
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. Journal of chemical theory and computation (2024)
Abhishek Sirohiwal, Ana P Gamiz-Hernandez, Ville R I Kaila
Mechanistic Principles of Hydrogen Evolution in the Membrane-Bound Hydrogenase. Journal of the American Chemical Society (2024)
Alexander Katsyv, Anuj Kumar, Patricia Saura, Maximilian C Pöverlein, Sven A Freibert, Sven T Stripp, Surbhi Jain, Ana P Gamiz-Hernandez, Ville R I Kaila, Volker Müller, Jan M Schuller
Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. Journal of the American Chemical Society 145 (10) (2023)
Hyunho Kim, Patricia Saura, Maximilian C Pöverlein, Ana P Gamiz-Hernandez, Ville R I Kaila
Quinone Catalysis Modulates Proton Transfer Reactions in the Membrane Domain of Respiratory Complex I. Journal of the American Chemical Society (2023)
Alexander Katsyv, Anuj Kumar, Patricia Saura, Maximilian C Pöverlein, Sven A Freibert, Sven T Stripp, Surbhi Jain, Ana P Gamiz-Hernandez, Ville R I Kaila, Volker Müller, Jan M Schuller
Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. Journal of the American Chemical Society 145 (10) (2023)
Alexander Katsyv, Anuj Kumar, Patricia Saura, Maximilian C Pöverlein, Sven A Freibert, Sven T Stripp, Surbhi Jain, Ana P Gamiz-Hernandez, Ville R I Kaila, Volker Müller, Jan M Schuller
Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. Journal of the American Chemical Society (2023)
Alexander Katsyv, Anuj Kumar, Patricia Saura, Maximilian C Pöverlein, Sven A Freibert, Sven T Stripp, Surbhi Jain, Ana P Gamiz-Hernandez, Ville R I Kaila, Volker Müller, Jan M Schuller
Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. Journal of the American Chemical Society 145 (10) (2023)
Alexander Jussupow, Ville R I Kaila
Effective Molecular Dynamics from Neural Network-Based Structure Prediction Models. Journal of chemical theory and computation (2023)
Hugo Lebrette, Vivek Srinivas, Juliane John, Oskar Aurelius, Rohit Kumar, Daniel Lundin, Aaron S Brewster, Asmit Bhowmick, Abhishek Sirohiwal, In-Sik Kim, Sheraz Gul, Cindy Pham, Kyle D Sutherlin, Philipp S Simon, Agata Butryn, Pierre Aller, Allen M Orville, Franklin D Fuller, Roberto Alonso Mori, Alexander Batyuk, Nicholas K Sauter, Vittal K Yachandra, Junko Yano, Ville R I Kaila, Britt-Marie Sjöberg, Jan F Kern, Katarina Roos, Michael Haumann
Structure of a ribonucleotide reductase R2 protein radical. Science (New York, N.Y.) 382 (6666) (2023)
Alexander Katsyv, Anuj Kumar, Patricia Saura, Maximilian C Pöverlein, Sven A Freibert, Sven T Stripp, Surbhi Jain, Ana P Gamiz-Hernandez, Ville R I Kaila, Volker Müller, Jan M Schuller
Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. Journal of the American Chemical Society 145 (10) (2023)
Luiz Schubert, Jheng-Liang Chen, Tobias Fritz, Florina Marxer, Pit Langner, Kirsten Hoffmann, Ana P Gamiz-Hernandez, Ville R I Kaila, Ramona Schlesinger, Joachim Heberle
Proton Release Reactions in the Inward H + Pump Ns XeR. The journal of physical chemistry. B (2023)
Alexander Katsyv, Anuj Kumar, Patricia Saura, Maximilian C Pöverlein, Sven A Freibert, Sven T Stripp, Surbhi Jain, Ana P Gamiz-Hernandez, Ville R I Kaila, Volker Müller, Jan M Schuller
Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. Journal of the American Chemical Society 145 (10) (2023)
Friederike Allgöwer, Ana P Gamiz-Hernandez, Alfred William Rutherford, Ville R I Kaila
Molecular Principles of Redox-Coupled Protonation Dynamics in Photosystem II. Journal of the American Chemical Society 144 (16) (2022)
Dirk Auman, Felix Ecker, Sophie L Mader, Kevin M Dorst, Alois Bräuer, Göran Widmalm, Michael Groll, Ville R I Kaila
Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. Journal of the American Chemical Society 144 (34) (2022)
Patricia Saura, Daniel Riepl, Daniel M Frey, Mårten Wikström, Ville R I Kaila
Electric fields control water-gated proton transfer in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America 119 (38) (2022)
Juliane John, Oskar Aurelius, Vivek Srinivas, Patricia Saura, In-Sik Kim, Asmit Bhowmick, Philipp S Simon, Medhanjali Dasgupta, Cindy Pham, Sheraz Gul, Kyle D Sutherlin, Pierre Aller, Agata Butryn, Allen M Orville, Mun Hon Cheah, Shigeki Owada, Kensure Tono, Franklin D Fuller, Alexander Batyuk, Aaron S Brewster, Nicholas K Sauter, Vittal K Yachandra, Junko Yano, Ville R I Kaila, Jan F Kern, Hugo Lebrette, Michael Haumann
Redox-controlled reorganization and flavin strain within the ribonucleotide reductase R2b-NrdI complex monitored by serial femtosecond crystallography. eLife 11 (2022)
Justin M Di Trani, Agnes Moe, Daniel Riepl, Patricia Saura, Ville R I Kaila, Peter Brzezinski, John L Rubinstein
Structural basis of mammalian complex IV inhibition by steroids. Proceedings of the National Academy of Sciences of the United States of America 119 (30) (2022)
Andrea Fantuzzi, Friederike Allgöwer, Holly Baker, Gemma McGuire, Wee Kii Teh, Ana P Gamiz-Hernandez, Ville R I Kaila, Alfred William Rutherford
Bicarbonate-controlled reduction of oxygen by the Q A semiquinone in Photosystem II in membranes. Proceedings of the National Academy of Sciences of the United States of America 119 (6) (2022)
Ville R I Kaila
Resolving Chemical Dynamics in Biological Energy Conversion: Long-Range Proton-Coupled Electron Transfer in Respiratory Complex I. Accounts of chemical research 54 (24) (2021)
Mona Baumgart, Michael Röpke, Max E Mühlbauer, Sam Asami, Sophie L Mader, Kai Fredriksson, Michael Groll, Ana P Gamiz-Hernandez, Ville R I Kaila
Design of buried charged networks in artificial proteins. Nature communications 12 (1) (2021)
Ville R I Kaila, Mårten Wikström
Architecture of bacterial respiratory chains. Nature reviews. Microbiology 19 (5) (2021)
Raphael Lauenstein, Sophie L Mader, Henrieta Derondeau, Oaikhena Z Esezobor, Matthias Block, Armin J Römer, Christian Jandl, Eberhard Riedle, Ville R I Kaila, Jürgen Hauer, Erling Thyrhaug, Corinna R Hess
The central role of the metal ion for photoactivity: Zn- vs. Ni-Mabiq. Chemical science 12 (21) (2021)
Michael Röpke, Daniel Riepl, Patricia Saura, Andrea Di Luca, Max E Mühlbauer, Alexander Jussupow, Ana P Gamiz-Hernandez, Ville R I Kaila
Deactivation blocks proton pathways in the mitochondrial complex I. Proceedings of the National Academy of Sciences of the United States of America 118 (29) (2021)
Max E Mühlbauer, Ana P Gamiz-Hernandez, Ville R I Kaila
Functional Dynamics of an Ancient Membrane-Bound Hydrogenase. Journal of the American Chemical Society (2021)
Michael Röpke, Patricia Saura, Daniel Riepl, Maximilian C Pöverlein, Ville R I Kaila
Functional Water Wires Catalyze Long-Range Proton Pumping in the Mammalian Respiratory Complex I. Journal of the American Chemical Society 142 (52) (2020)
Jan Michael Schuller, Patricia Saura, Jacqueline Thiemann, Sandra K Schuller, Ana P Gamiz-Hernandez, Genji Kurisu, Marc M Nowaczyk, Ville R I Kaila
Redox-coupled proton pumping drives carbon concentration in the photosynthetic complex I. Nature communications 11 (1) (2020)
Sophie L Mader, Abraham López, Jannis Lawatscheck, Qi Luo, Daniel Andreas Rutz, Ana P Gamiz-Hernandez, Michael Sattler, Johannes Buchner, Ville R I Kaila
Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90. Nature communications 11 (1) (2020)
Alexandra Rehn, Jannis Lawatscheck, Marie-Lena Jokisch, Sophie L Mader, Qi Luo, Franziska Tippel, Birgit Blank, Klaus Richter, Kathrin Lang, Ville R I Kaila, Johannes Buchner
Author Correction: A methylated lysine is a switch point for conformational communication in the chaperone Hsp90. Nature communications 11 (1) (2020)
Alois Bräuer, Qiuqin Zhou, Gina L C Grammbitter, Maximilian Schmalhofer, Michael Rühl, Ville R I Kaila, Helge B Bode, Michael Groll
Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis. Nature chemistry 12 (8) (2020)
Judith Warnau, David Wöhlert, Kei-Ichi Okazaki, Özkan Yildiz, Ana P Gamiz-Hernandez, Ville R I Kaila, Werner Kühlbrandt, Gerhard Hummer
Ion Binding and Selectivity of the Na+/H+ Antiporter MjNhaP1 from Experiment and Simulation. The journal of physical chemistry. B 124 (2) (2020)
Hannah R Bridges, Justin G Fedor, James N Blaza, Andrea Di Luca, Alexander Jussupow, Owen D Jarman, John J Wright, Ahmed-Noor A Agip, Ana P Gamiz-Hernandez, Maxie M Roessler, Ville R I Kaila, Judy Hirst
Structure of inhibitor-bound mammalian complex I. Nature communications 11 (1) (2020)
Max E Mühlbauer, Patricia Saura, Franziska Nuber, Andrea Di Luca, Thorsten Friedrich, Ville R I Kaila
Water-Gated Proton Transfer Dynamics in Respiratory Complex I. Journal of the American Chemical Society 142 (32) (2020)
Mikael P Johansson, Lukas Niederegger, Markus Rauhalahti, Corinna R Hess, Ville R I Kaila
Dispersion forces drive water oxidation in molecular ruthenium catalysts. RSC advances 11 (1) (2020)
Alexandra Rehn, Jannis Lawatscheck, Marie-Lena Jokisch, Sophie L Mader, Qi Luo, Franziska Tippel, Birgit Blank, Klaus Richter, Kathrin Lang, Ville R I Kaila, Johannes Buchner
A methylated lysine is a switch point for conformational communication in the chaperone Hsp90. Nature communications 11 (1) (2020)
Maximilian Fottner, Andreas-David Brunner, Verena Bittl, Daniel Horn-Ghetko, Alexander Jussupow, Ville R I Kaila, Anja Bremm, Kathrin Lang
Site-specific ubiquitylation and SUMOylation using genetic-code expansion and sortase. Nature chemical biology 15 (3) (2019)
Alexander Jussupow, Andrea Di Luca, Ville R I Kaila
How cardiolipin modulates the dynamics of respiratory complex I. Science advances 5 (3) (2019)
Ville R I Kaila
Long-range proton-coupled electron transfer in biological energy conversion: towards mechanistic understanding of respiratory complex I. Journal of the Royal Society, Interface 15 (141) (2019)
Qiuqin Zhou, Alois Bräuer, Hélène Adihou, Maximilian Schmalhofer, Patricia Saura, Gina L C Grammbitter, Ville R I Kaila, Michael Groll, Helge B Bode
Molecular mechanism of polyketide shortening in anthraquinone biosynthesis of Photorhabdus luminescens. Chemical science 10 (25) (2019)
Patricia Saura, Ville R I Kaila
Energetics and Dynamics of Proton-Coupled Electron Transfer in the NADH/FMN Site of Respiratory Complex I. Journal of the American Chemical Society 141 (14) (2019)
Yihan Shao, Ye Mei, Dage Sundholm, Ville R I Kaila
Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores. Journal of chemical theory and computation 16 (1) (2019)
Judith Warnau, Vivek Sharma, Ana P Gamiz-Hernandez, Andrea Di Luca, Outi Haapanen, Ilpo Vattulainen, Mårten Wikström, Gerhard Hummer, Ville R I Kaila
Redox-coupled quinone dynamics in the respiratory complex I. Proceedings of the National Academy of Sciences of the United States of America 115 (36) (2018)
Shreyas Supekar, Ville R I Kaila
Dewetting transitions coupled to K-channel activation in cytochrome c oxidase. Chemical science 9 (32) (2018)
Rudolf Wachtel, Bastian Bräuning, Sophie L Mader, Felix Ecker, Ville R I Kaila, Michael Groll, Aymelt Itzen
The protease GtgE from Salmonella exclusively targets inactive Rab GTPases. Nature communications 9 (1) (2018)
Sophie L Mader, Alois Bräuer, Michael Groll, Ville R I Kaila
Catalytic mechanism and molecular engineering of quinolone biosynthesis in dioxygenase AsqJ. Nature communications 9 (1) (2018)
Shreyas Supekar, Anna C Papageorgiou, Gerd Gemmecker, Raphael Peltzer, Mikael P Johansson, Konstantinos Tripsianes, Michael Sattler, Ville R I Kaila
Conformational Selection of Dimethylarginine Recognition by the Survival Motor Neuron Tudor Domain. Angewandte Chemie (International ed. in English) 57 (2) (2017)
Ana P Gamiz-Hernandez, Alexander Jussupow, Mikael P Johansson, Ville R I Kaila
Terminal Electron-Proton Transfer Dynamics in the Quinone Reduction of Respiratory Complex I. Journal of the American Chemical Society 139 (45) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Ville R I Kaila