Automatic Rhodopsin Modeling with Multiple Protonation Microstates
Cárdenas, Gustavo, Ledentu, Vincent, Huix-Rotllant, Miquel, Olivucci, Massimo, Ferré, Nicolas
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2023)
Get full text
Journal Article
Modeling pH-Dependent Biomolecular Photochemistry
Pieri, Elisa, Weingart, Oliver, Huix-Rotllant, Miquel, Ledentu, Vincent, Garavelli, Marco, Ferré, Nicolas
Published in Journal of chemical theory and computation (23.01.2024)
Published in Journal of chemical theory and computation (23.01.2024)
Get full text
Journal Article
Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyadElectronic supplementary information (ESI) available: Details of the system setup and MD parameters, simulation timings, and convergence pKa and statistical analysis of the trajectories. See DOI: 10.1039/c8cp03557a
Pieri, Elisa, Ledentu, Vincent, Huix-Rotllant, Miquel, Ferré, Nicolas
Year of Publication 19.09.2018
Year of Publication 19.09.2018
Get full text
Journal Article
CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption Spectrum
Pieri, Elisa, Ledentu, Vincent, Sahlin, Michael, Dehez, François, Olivucci, Massimo, Ferré, Nicolas
Published in Journal of chemical theory and computation (13.08.2019)
Published in Journal of chemical theory and computation (13.08.2019)
Get full text
Journal Article
pH-Dependent absorption spectrum of oxyluciferin analogues in the active site of firefly luciferase
de Almeida Barbosa, Nuno Manuel, Gosset, Pauline, Réal, Eléonore, Ledentu, Vincent, Didier, Pascal, Ferré, Nicolas
Published in Physical chemistry chemical physics : PCCP (07.10.2020)
Published in Physical chemistry chemical physics : PCCP (07.10.2020)
Get full text
Journal Article
Collision-induced dissociation of stable nitroxides: A combined tandem mass spectrometry and computational study of TEMPO • and SG1
Gaudel-Siri, Anouk, Marchal, Cathie, Ledentu, Vincent, Gigmes, Didier, Siri, Didier, Charles, Laurence
Published in European journal of mass spectrometry (Chichester, England) (01.04.2019)
Published in European journal of mass spectrometry (Chichester, England) (01.04.2019)
Get more information
Journal Article
Potential Energy Surfaces for the Reaction Al + O 2 → AlO + O
Ledentu, Vincent, Rahmouni, Ali, Jeung, Gwang-Hi, Lee, Yoon-Sup
Published in Bulletin of the Korean Chemical Society (2004)
Get full text
Published in Bulletin of the Korean Chemical Society (2004)
Journal Article
Planar and pyramidal conformers of the alkali–ethylene complexes
Hagebaum-Reignier, Denis, Ledentu, Vincent, Jeung, Gwang-Hi
Published in Chemical physics letters (05.03.2010)
Published in Chemical physics letters (05.03.2010)
Get full text
Journal Article
Energy transfer in Li(4p) + (Ar,H2,CH4) collisions
Hattaway, Brian C, Bililign, Solomon, Uhl, Lionel, Ledentu, Vincent, Jeung, Gwang-Hi
Published in The Journal of chemical physics (22.01.2004)
Published in The Journal of chemical physics (22.01.2004)
Get more information
Journal Article