Halogenated monopyridinium oximes are less effective in reactivation of phosphylated cholinesterases than bisquaternary oximes

Authors: Kohoutova, Zuzana ^a, Prchalova, Eliska ^a, Andrys, Rudolf ^a, Knittelova, Karolina ^a, Formanova, Marketa ^a, Hofmanova, Tereza ^a, Psotka, Miroslav ^{a, b}, Musilek, Kamil ^{a, b}, Derat, Etienne ^{c, ⁎}, Malinak, David ^{a, b, ⁎⁎}

Source: In Bioorganic Chemistry December 2024 153

Covalent Grafting of Polyoxometalate Hybrids onto Flat Silicon/Silicon Oxide: Insights from POMs Layers on Oxides

Authors: Laurans, Maxime, Trinh, Kelly, Francesca, Kevin Dalla, Izzet, Guillaume, Alves, Sandra, Derat, Etienne, Humblot, Vincent, Pluchery, Olivier, Vuillaume, Dominique, Lenfant, Stéphane, Volatron, Florence, Proust, Anna

Source: ACS Applied Materials and Interfaces 12, 48109-48123 (2020)

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/2011.08953

Hydrido-Cobalt Complexes for the Chemo- and Regioselective 1, 2-Silylative Dearomatization of N-Heteroarenes

Authors: Bories, Cassandre C., Gontard, Geoffrey, Barbazanges, Marion, Derat, Etienne, Petit, Marc

Source: Organic letters. 25(5):843-848

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN631681813&indx=1&recIds=ETOCRN631681813

An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Authors: Célerse, Frédéric, Inizan, Théo Jaffrelot, Lagardère, Louis, Adjoua, Olivier, Monmarché, Pierre, Miao, Yinglong, Derat, Etienne, Piquemal, Jean-Philip

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(2):968-977

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632740435&indx=1&recIds=ETOCRN632740435

Phenyl Silicates with Substituted Catecholate Ligands: Synthesis, Structural Studies and Reactivity

Authors: Levernier, Etienne, Jaouadi, Khaoula, Zhang, Heng‐Rui, Corcé, Vincent, Bernard, Aurélie, Gontard, Geoffrey, Troufflard, Claire, Grimaud, Laurence, Derat, Etienne, Ollivier, Cyril, Fensterbank, Louis

Source: Chemistry. 27(34):8782-8790

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100142037967.0x000001&indx=1&recIds=ETOCvdc_100142037967.0x000001

Journal Open Access and Plan S: Solving Problems or Shifting Burdens?

Authors: Kamerlin, Shina Caroline Lynn, Allen, David J., Bruin, Bas, Derat, Etienne, Urdal, Henrik

Source: Development and change. 52(3):627-650

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100122603951.0x000001&indx=1&recIds=ETOCvdc_100122603951.0x000001

Helical Bisphosphinites in Asymmetric Tsuji‐Trost Allylation: a Remarkable P:Pd Ratio Effect

Authors: Medena, Caleb, Aubert, Corinne, Derat, Etienne, Fensterbank, Louis, Gontard, Geoffrey, Khaled, Omar, Ollivier, Cyril, Vanthuyne, Nicolas, Petit, Marc, Barbazanges, Marion

Source: ChemCatChem. 13(21):4543-4548

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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

Authors: El Khoury, Léa, Célerse, Frédéric, Lagardère, Louis, Jolly, Luc-Henri, Derat, Etienne, Hobaika, Zeina, Maroun, Richard G., Ren, Pengyu, Bouaziz, Serge, Gresh, Nohad

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 16(4):2013-2020

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Capturing the Monomeric (L)CuH in NHC‐Capped Cyclodextrin: Cavity‐Controlled Chemoselective Hydrosilylation of α, β‐Unsaturated Ketones

Authors: Xu, Guangcan, Leloux, Sébastien, Zhang, Pinglu, Meijide Suárez, Jorge, Zhang, Yongmin, Derat, Etienne, Ménand, Mickaël, Bistri‐Aslanoff, Olivia, Roland, Sylvain, Leyssens, Tom, Riant, Olivier, Sollogoub, Matthieu

Source: Angewandte Chemie international edition. 59(19):7591-7597

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100106641934.0x000001&indx=1&recIds=ETOCvdc_100106641934.0x000001

Hierarchical Self-Assembly of Polyoxometalate-Based Organo Palladium(II) Metallomacrocycles via Electrostatic Interactions

Authors: Salles, Raphaël, Abécassis, Benjamin, Derat, Etienne, Brouri, Dalil, Bernard, Aurélie, Zhang, Qichun, Proust, Anna, Desmarets, Christophe, Izzet, Guillaume

Source: Inorganic chemistry. 59(4):2458-2463

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Photocatalytic Asymmetric Acyl Radical Truce–Smiles Rearrangement for the Synthesis of Enantioenriched α‐Aryl Amides.

Authors: Ma, Wei‐Yang¹, Leone, Matteo¹, Derat, Etienne², Retailleau, Pascal¹, Reddy, Chada Raji³, Neuville, Luc^1,4, Masson, Géraldine^1,4, geraldine.masson@cnrs.fr

Source: Angewandte Chemie International Edition; 9/9/2024, Vol. 63 Issue 37, p1-9, 9p

Electrochemically‐Driven 1,4‐Aryl Migration via Radical Fluoromethylation of N‐Allylbenzamides: a Straightforward Access to Functionalized β‐Arylethylamines.

Authors: Derat, Etienne¹ (AUTHOR), Masson, Géraldine^2,3 (AUTHOR) geraldine.masson@cnrs.fr, Claraz, Aurélie² (AUTHOR) aurelie.claraz@cnrs.fr

Source: Angewandte Chemie International Edition. Jul2024, Vol. 63 Issue 29, p1-7. 7p.

Subject Terms: *RADICALS (Chemistry), *ARYL group, *PHARMACOPHORE, *ALKENES

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

Authors: Célerse, Frédéric, Lagardère, Louis, Derat, Etienne, Piquemal, Jean-Philip

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 15(6):3694-3709

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A HELIXOL‐Derived Bisphosphinite Ligand: Synthesis and Application in Gold‐Catalyzed Enynes Cycloisomerization

Authors: Medena, Caleb, Calogero, Francesco, Lemoine, Quentin, Aubert, Corinne, Derat, Etienne, Fensterbank, Louis, Gontard, Geoffrey, Khaled, Omar, Vanthuyne, Nicolas, Moussa, Jamal, Ollivier, Cyril, Petit, Marc, Barbazanges, Marion

Source: European journal of organic chemistry. 2019(11):2129-2137

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100082936246.0x000001&indx=1&recIds=ETOCvdc_100082936246.0x000001

Artificial Chiral Metallo-pockets Including a Single Metal Serving as Structural Probe and Catalytic Center

Authors: Zhang, Pinglu, Tugny, Coralie, Meijide Suárez, Jorge, Guitet, Maxime, Derat, Etienne, Vanthuyne, Nicolas, Zhang, Yongmin, Bistri, Olivia, Mouriès-Mansuy, Virginie, Ménand, Mickaël, Roland, Sylvain, Fensterbank, Louis, Sollogoub, Matthieu

Source: In Chem 13 July 2017 3(1):174-191

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation.

Authors: Célerse, Frédéric, Lagardère, Louis, Bouchibti, Yasmine, Nachon, Florian, Verdier, Laurent, Piquemal, Jean-Philip, Derat, Etienne

Source: ACS Catalysis; 2/2/2024, Vol. 14 Issue 3, p1785-1796, 12p

Molecular Cobalt Complexes with Pendant Amines for Selective Electrocatalytic Reduction of Carbon Dioxide to Formic Acid

Authors: Roy, Souvik, Sharma, Bhaskar, Pécaut, Jacques, Simon, Philippe, Fontecave, Marc, Tran, Phong D., Derat, Etienne, Artero, Vincent

Source: Journal of the American Chemical Society. 139(10):3685-3696

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN610484692&indx=1&recIds=ETOCRN610484692

Alkenyl boost for Catellani

Authors: Maestri, Giovanni, Derat, Etienne

Source: Nature chemistry. 11(12):1082-1084

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100193380679.0x000001&indx=1&recIds=ETOCvdc_100193380679.0x000001

Regime Switch in the Dual‐Catalyzed Coupling of Alkyl Silicates with Aryl Bromides.

Authors: Jaouadi, Khaoula¹, Abdellaoui, Mehdi², Levernier, Etienne², Payard, Pierre‐Adrien¹, Derat, Etienne², Le Saux, Thomas³, Ollivier, Cyril², Torelli, Stéphane⁴, Jullien, Ludovic³, Plasson, Raphaël⁵, raphael.plasson@univ-avignon.fr, Fensterbank, Louis², louis.fensterbank@sorbonne-universite.fr, Grimaud, Laurence¹, laurence.grimaud@ens.psl.eu

Source: Chemistry - A European Journal; 10/23/2023, Vol. 29 Issue 59, p1-12, 12p

Hybrid polyoxometalate palladacycles: DFT study and application to the Heck reaction

Authors: Riflade, Benoît, Oble, Julie, Chenneberg, Ludwig, Derat, Etienne, Hasenknopf, Bernold, Lacôte, Emmanuel, Thorimbert, Serge

Source: In Tetrahedron 8 July 2013 69(27-28):5772-5779