Etienne Derat, Ph.D.
Affiliations: | Chemistry | Université Pierre et Marie Curie, Paris, Île-de-France, France |
Website:
http://www.ipcm.fr/DERAT-Etienne,523Google:
"Etienne Derat"Mean distance: 8.45 | S | N | B | C | P |
Parents
Sign in to add mentor| Stéphane Humbel | grad student | 2001-2004 | |
| Sason S. Shaik | post-doc | 2004-2006 | Hebrew University |
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Publications
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| Célerse F, Inizan TJ, Lagardère L, et al. (2022) An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems. Journal of Chemical Theory and Computation |
| Célerse F, Lagardère L, Derat E, et al. (2021) Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems". Journal of Chemical Theory and Computation |
| El Khoury L, Célerse F, Lagardère L, et al. (2020) Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Journal of Chemical Theory and Computation |
| Célerse F, Lagardère L, Derat E, et al. (2019) Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems. Journal of Chemical Theory and Computation. 15: 3694-3709 |
| Medici F, Gontard G, Derat E, et al. (2018) Synthesis of Stable Pentacoordinate Silicon(IV)–NHC Adducts: An Entry to Anionic N-Heterocyclic Carbene Ligands Organometallics. 37: 517-520 |
| Wang Y, Monfredini A, Deyris PA, et al. (2017) All-metal aromatic cationic palladium triangles can mimic aromatic donor ligands with Lewis acidic cations. Chemical Science. 8: 7394-7402 |
| Roy S, Sharma B, Pecaut J, et al. (2017) Molecular cobalt complexes with pendant amines for selective electrocatalytic reduction of carbon dioxide to formic acid. Journal of the American Chemical Society |
| Driant T, Nachon F, Ollivier C, et al. (2017) On the influence of the protonation states of active site residues on AChE reactivation: a QM/MM approach. Chembiochem : a European Journal of Chemical Biology |
| Fallon BJ, Derat E, Amatore M, et al. (2016) C2-Alkylation and Alkenylation of Indoles Catalyzed by a Low-Valent Cobalt Complex in the Absence of Reductant. Organic Letters |
| Porcher JP, Fogeron T, Gomez-Mingot M, et al. (2015) A Bioinspired Molybdenum Complex as a Catalyst for the Photo- and Electroreduction of Protons. Angewandte Chemie (International Ed. in English) |