Melisa del Barrio, Matteo Sensi, Christophe Orain, Carole Baffert, Sébastien Dementin, Vincent Fourmond, and Christophe Léger. Acc. Chem. Res., 2018, 51 (3), pp 769–777 DOI: 10.1021/acs.accounts.7b00622 Publication Date (Web): March 8, 2018
Tag Archives: MD
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
Movie: MD “pulling” experiment showing O2 access to the H-cluster of FeFe hydrogenase
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)
Movie: MD trajectory showing the flexibility of the protein around the H-cluster of FeFe hydrogenase
Based on the trajectory calculated for this work by Jochen Blumberger and Po-hung Wang.
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.