Interaction of the H-cluster of FeFe hydrogenase with halides

Melisa del Barrio, Matteo Sensi, Laura Fradale, Maurizio Bruschi, Claudio Greco, Luca de Gioia, Luca Bertini, Vincent Fourmond, and Christophe Léger. J. Am. Chem. Soc.,  doi: 10.1021/jacs.8b01414 Publication Date (Web): March 28, 2018

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Photoinhibition of FeFe Hydrogenase

Matteo Sensi, Carole Baffert, Laura Fradale, Charles Gauquelin, Philippe Soucaille, Isabelle Meynial-Salles, Hervé Bottin, Luca de Gioia, Maurizio Bruschi, Vincent Fourmond, Christophe Léger, and Luca Bertini. ACS Catal., 2017, 7, pp 7378–7387 DOI: 10.1021/acscatal.7b02252

Reactivity of the excited states of the H-cluster of FeFe hydrogenases

M Sensi, C Baffert, C Greco, G Caserta, C Gauquelin, L Saujet, M Fontecave, S Roy, V Artero, P Soucaille, I Meynial-Salles, H Bottin, L de Gioia, V Fourmond, Christophe Leger and L Bertini, “Reactivity of the excited states of the H-cluster of FeFe hydrogenases,” J. Am. Chem. Soc.138 13162-13618 (2016) http://pubs.acs.org/doi/abs/10.1021/jacs.6b06603

Mechanism of O2 diffusion and reduction in [FeFe] hydrogenases

Adam Kubas, Christophe Orain, David De Sancho, Laure Saujet, Matteo Sensi, Charles Gauquelin, Isabelle Meynial-Salles, Philippe Soucaille, Hervé Bottin, Carole Baffert, Vincent Fourmond, Robert B. Best, Jochen Blumberger* and Christophe Léger*, Nature Chemistry, 9, 88-95 (2017), DOI: 10.1038/NCHEM.2592

Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes (open access)

Claudio Greco, Vincent Fourmond, Carole Baffert, Po-Hung Wang, Sébastien Dementin, Patrick Bertrand, Maurizio Bruschi, Jochen Blumberger, Luca de Gioia, Christophe Léger. Energy Environ. Sci., 7, 3543-3573 (2014) DOI: 10.1039/C4EE01848F (open access)

The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster

Fourmond V, Greco C, Sybirna K, Baffert C, Wang PH, Ezanno P, Montefiori M, Bruschi M, Meynial-Salles I, Soucaille P, Blumberger J, Bottin H, De Gioia L, Léger C. Nature Chemistry 6(4):336-42 (2014) doi: 10.1038/nchem.1892.

Does the environment around the H-cluster allow coordination of the pendant amine to the catalytic iron center in FeFe hydrogenases? Answers from theory

Miyake T, Bruschi M, Cosentino U, Baffert C, Fourmond V, Léger C, Moro G, De Gioia L, Greco C. J Biol Inorg Chem. 2013 Aug;18(6):693-700. doi: 10.1007/s00775-013-1014-4.

CO disrupts the reduced H-cluster of FeFe hydrogenase. A combined DFT and PFV study

Baffert C, Bertini L, Lautier T, Greco C, Sybirna K, Ezanno P, Etienne E, Soucaille P, Bertrand P, Bottin H, Meynial-Salles I, De Gioia L, Léger C.

J Am Chem Soc. 2011 Feb 23;133(7):2096-9. doi: 10.1021/ja110627b. Epub 2011 Jan 27.

Movie: the Hred-CO state of hydrogenase breaking down over the course of DFT optimization

The Hred-CO state of hydrogenase breaking down over the course of DFT optimization

(Click to enlarge)

Calculated by Claudio Greco and Luca de Gioia for this work.