| Year |
Citation |
Score |
| 2022 |
Célerse F, Inizan TJ, Lagardère L, Adjoua O, Monmarché P, Miao Y, Derat E, Piquemal JP. 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. PMID 35080892 DOI: 10.1021/acs.jctc.1c01024 |
0.734 |
|
| 2021 |
Célerse F, Lagardère L, Derat E, Piquemal JP. 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. PMID 33908765 DOI: 10.1021/acs.jctc.1c00405 |
0.728 |
|
| 2020 |
El Khoury L, Célerse F, Lagardère L, Jolly LH, Derat E, Hobaika Z, Maroun RG, Ren P, Bouaziz S, Gresh N, Piquemal JP. Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Journal of Chemical Theory and Computation. PMID 32178519 DOI: 10.1021/Acs.Jctc.9B01204 |
0.725 |
|
| 2019 |
Célerse F, Lagardère L, Derat E, Piquemal JP. 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. PMID 31059250 DOI: 10.1021/Acs.Jctc.9B00199 |
0.744 |
|
| 2018 |
Medici F, Gontard G, Derat E, Lemière G, Fensterbank L. Synthesis of Stable Pentacoordinate Silicon(IV)–NHC Adducts: An Entry to Anionic N-Heterocyclic Carbene Ligands Organometallics. 37: 517-520. DOI: 10.1021/Acs.Organomet.7B00838 |
0.3 |
|
| 2017 |
Wang Y, Monfredini A, Deyris PA, Blanchard F, Derat E, Maestri G, Malacria M. All-metal aromatic cationic palladium triangles can mimic aromatic donor ligands with Lewis acidic cations. Chemical Science. 8: 7394-7402. PMID 29163890 DOI: 10.1039/C7Sc03475J |
0.302 |
|
| 2017 |
Roy S, Sharma B, Pecaut J, Simon P, Fontecave M, Tran PD, Derat E, Artero V. Molecular cobalt complexes with pendant amines for selective electrocatalytic reduction of carbon dioxide to formic acid. Journal of the American Chemical Society. PMID 28206761 DOI: 10.1021/Jacs.6B11474 |
0.334 |
|
| 2017 |
Driant T, Nachon F, Ollivier C, Renard PY, Derat E. 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. PMID 28106328 DOI: 10.1002/Cbic.201600646 |
0.305 |
|
| 2016 |
Fallon BJ, Derat E, Amatore M, Aubert C, Chemla F, Ferreira F, Perez-Luna A, Petit M. C2-Alkylation and Alkenylation of Indoles Catalyzed by a Low-Valent Cobalt Complex in the Absence of Reductant. Organic Letters. PMID 27082935 DOI: 10.1021/Acs.Orglett.6B00939 |
0.353 |
|
| 2015 |
Porcher JP, Fogeron T, Gomez-Mingot M, Derat E, Chamoreau LM, Li Y, Fontecave M. A Bioinspired Molybdenum Complex as a Catalyst for the Photo- and Electroreduction of Protons. Angewandte Chemie (International Ed. in English). PMID 26404460 DOI: 10.1002/Anie.201505607 |
0.305 |
|
| 2015 |
Corcé V, Chamoreau LM, Derat E, Goddard JP, Ollivier C, Fensterbank L. Silicates as Latent Alkyl Radical Precursors: Visible-Light Photocatalytic Oxidation of Hypervalent Bis-Catecholato Silicon Compounds. Angewandte Chemie (International Ed. in English). 54: 11414-8. PMID 26216069 DOI: 10.1002/Anie.201504963 |
0.328 |
|
| 2015 |
de Courcy B, Derat E, Piquemal JP. Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination. Journal of Computational Chemistry. 36: 1167-75. PMID 25899703 DOI: 10.1002/Jcc.23911 |
0.54 |
|
| 2015 |
Shurki A, Derat E, Barrozo A, Kamerlin SC. How valence bond theory can help you understand your (bio)chemical reaction. Chemical Society Reviews. 44: 1037-52. PMID 25352378 DOI: 10.1039/C4Cs00241E |
0.319 |
|
| 2015 |
Fallon BJ, Garsi JB, Derat E, Amatore M, Aubert C, Petit M. Synthesis of 1,2-Dihydropyridines Catalyzed by Well-Defined Low-Valent Cobalt Complexes: C-H Activation Made Simple Acs Catalysis. 5: 7493-7497. DOI: 10.1021/Acscatal.5B02138 |
0.313 |
|
| 2015 |
Vanitcha A, Gontard G, Vanthuyne N, Derat E, Mouriès-Mansuy V, Fensterbank L. Synthesis of Allenes Bearing Phosphine Oxide Groups and Investigation of Their Reactivity toward Gold Complexes Advanced Synthesis and Catalysis. 357: 2213-2218. DOI: 10.1002/Adsc.201500345 |
0.309 |
|
| 2014 |
Salanouve E, Bouzemame G, Blanchard S, Derat E, Desage-El Murr M, Fensterbank L. Tandem C-H activation/arylation catalyzed by low-valent iron complexes with bisiminopyridine ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4754-61. PMID 24634349 DOI: 10.1002/Chem.201304459 |
0.321 |
|
| 2013 |
Braïda B, Derat E, Chaquin P. Theoretical design of strong neutral radical-boron adducts: trisubstituted boranes as potential radical scavengers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 2759-63. PMID 23824833 DOI: 10.1002/Cphc.201300361 |
0.333 |
|
| 2013 |
Mallorquin RM, Vincent G, Derat E, Malacria M, Goddard JP, Fensterbank L. New elements on the behaviour of a bissulfinylmethyl radical Australian Journal of Chemistry. 66: 346-353. DOI: 10.1071/Ch12545 |
0.3 |
|
| 2013 |
Ventre S, Derat E, Amatore M, Aubert C, Petit M. Hydrido-cobalt catalyst as a selective tool for the dimerisation of arylacetylenes: Scope and theoretical studies Advanced Synthesis and Catalysis. 355: 2584-2590. DOI: 10.1002/Adsc.201300486 |
0.305 |
|
| 2012 |
Braïda B, Derat E, Humbel S, Hiberty PC, Shaik S. The valence bond workshop in Paris: the phoenix rises from the ashes or, has a love story with MO-based theories begun? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 4029-30. PMID 23055334 DOI: 10.1002/Cphc.201200784 |
0.697 |
|
| 2012 |
Blanchard S, Derat E, Desage-El Murr M, Fensterbank L, Malacria M, Mouriès-Mansuy V. Non-innocent ligands: New opportunities in iron catalysis European Journal of Inorganic Chemistry. 376-389. DOI: 10.1002/Ejic.201100985 |
0.304 |
|
| 2012 |
Derat E, Costuas K, Volatron F. Theory of Ferrocenyl Compounds Patai's Chemistry of Functional Groups. DOI: 10.1002/9780470682531.Pat0662 |
0.345 |
|
| 2011 |
Maestri G, Motti E, Della Ca' N, Malacria M, Derat E, Catellani M. Of the ortho effect in palladium/norbornene-catalyzed reactions: a theoretical investigation. Journal of the American Chemical Society. 133: 8574-85. PMID 21563760 DOI: 10.1021/Ja110988P |
0.313 |
|
| 2011 |
Brebion F, Vincent G, Chelli S, Kwasnieski O, Najera F, Delouvrié B, Marek I, Derat E, Goddard JP, Malacria M, Fensterbank L. Conjugate additions to alkylidene bis(sulfoxides). Chemistry, An Asian Journal. 6: 1825-33. PMID 21400664 DOI: 10.1002/Asia.201000904 |
0.314 |
|
| 2010 |
Monot J, Solovyev A, Bonin-Dubarle H, Derat É, Curran DP, Robert M, Fensterbank L, Malacria M, Lacôte E. Generation and reactions of an unsubstituted N-heterocyclic carbene boryl anion. Angewandte Chemie (International Ed. in English). 49: 9166-9. PMID 20853388 DOI: 10.1002/Anie.201004215 |
0.307 |
|
| 2010 |
Vidossich P, Fiorin G, Alfonso-Prieto M, Derat E, Shaik S, Rovira C. On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation. The Journal of Physical Chemistry. B. 114: 5161-9. PMID 20345187 DOI: 10.1021/Jp911170B |
0.518 |
|
| 2008 |
de Visser SP, Derat E, Kumar D. A tribute to Sason Shaik. The Journal of Physical Chemistry. A. 112: 12721-3. PMID 19072248 DOI: 10.1021/Jp8063454 |
0.428 |
|
| 2008 |
Cho KB, Hirao H, Chen H, Carvajal MA, Cohen S, Derat E, Thiel W, Shaik S. Compound I in heme thiolate enzymes: a comparative QM/MM study. The Journal of Physical Chemistry. A. 112: 13128-38. PMID 18850694 DOI: 10.1021/Jp806770Y |
0.574 |
|
| 2008 |
Ueng SH, Brahmi MM, Derat E, Fensterbank L, Lacôte E, Malacria M, Curran DP. Complexes of borane and N-heterocyclic carbenes: a new class of radical hydrogen atom donor. Journal of the American Chemical Society. 130: 10082-3. PMID 18611014 DOI: 10.1021/Ja804150K |
0.337 |
|
| 2008 |
Chen H, Hirao H, Derat E, Schlichting I, Shaik S. Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymes. The Journal of Physical Chemistry. B. 112: 9490-500. PMID 18597525 DOI: 10.1021/Jp803010F |
0.526 |
|
| 2008 |
Chen H, Moreau Y, Derat E, Shaik S. Quantum mechanical/molecular mechanical study of mechanisms of heme degradation by the enzyme heme oxygenase: the strategic function of the water cluster. Journal of the American Chemical Society. 130: 1953-65. PMID 18201087 DOI: 10.1021/Ja076679P |
0.525 |
|
| 2008 |
Beaume A, Courillon C, Derat E, Malacria M. Unprecedented aromatic homolytic substitutions and cyclization of amide-iminyl radicals: experimental and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 1238-52. PMID 18046682 DOI: 10.1002/Chem.200700884 |
0.332 |
|
| 2007 |
Moreau Y, Chen H, Derat E, Hirao H, Bolm C, Shaik S. NR transfer reactivity of azo-compound I of P450. How does the nitrogen substituent tune the reactivity of the species toward C-H and C=C activation? The Journal of Physical Chemistry. B. 111: 10288-99. PMID 17676893 DOI: 10.1021/Jp0743065 |
0.513 |
|
| 2007 |
Derat E, Shaik S, Rovira C, Vidossich P, Alfonso-Prieto M. The effect of a water molecule on the mechanism of formation of compound 0 in horseradish peroxidase. Journal of the American Chemical Society. 129: 6346-7. PMID 17472375 DOI: 10.1021/Ja0676861 |
0.476 |
|
| 2007 |
Cho KB, Derat E, Shaik S. Compound I of nitric oxide synthase: the active site protonation state. Journal of the American Chemical Society. 129: 3182-8. PMID 17319660 DOI: 10.1021/Ja066662R |
0.526 |
|
| 2007 |
Kühnel K, Derat E, Terner J, Shaik S, Schlichting I. Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes. Proceedings of the National Academy of Sciences of the United States of America. 104: 99-104. PMID 17190816 DOI: 10.1073/Pnas.0606285103 |
0.485 |
|
| 2006 |
Derat E, Shaik S. An efficient proton-coupled electron-transfer process during oxidation of ferulic acid by horseradish peroxidase: coming full cycle. Journal of the American Chemical Society. 128: 13940-9. PMID 17044722 DOI: 10.1021/Ja065058D |
0.484 |
|
| 2006 |
Derat E, Kumar D, Neumann R, Shaik S. Catalysts for monooxygenations made from polyoxometalate: an iron(V)-oxo derivative of the Lindqvist anion. Inorganic Chemistry. 45: 8655-63. PMID 17029376 DOI: 10.1021/Ic0610435 |
0.466 |
|
| 2006 |
Derat E, Shaik S. Two-state reactivity, electromerism, tautomerism, and "surprise" isomers in the formation of compound II of the enzyme horseradish peroxidase from the principal species, compound I. Journal of the American Chemical Society. 128: 8185-98. PMID 16787083 DOI: 10.1021/Ja0600734 |
0.483 |
|
| 2006 |
Derat E, Shaik S. The Poulos-Kraut mechanism of Compound I formation in horseradish peroxidase: a QM/MM study. The Journal of Physical Chemistry. B. 110: 10526-33. PMID 16722763 DOI: 10.1021/Jp055412E |
0.495 |
|
| 2006 |
Derat E, Kumar D, Hirao H, Shaik S. Gauging the relative oxidative powers of compound I, ferric-hydroperoxide, and the ferric-hydrogen peroxide species of cytochrome P450 toward C-H hydroxylation of a radical clock substrate. Journal of the American Chemical Society. 128: 473-84. PMID 16402834 DOI: 10.1021/Ja056328F |
0.48 |
|
| 2006 |
Derat E, Bouquant J, Bertus P, Szymoniak J, Humbel S. Reactivity of dialkylzirconium species and solvent polarity International Journal of Quantum Chemistry. 106: 704-711. DOI: 10.1002/Qua.20834 |
0.633 |
|
| 2005 |
Kumar D, Derat E, Khenkin AM, Neumann R, Shaik S. The high-valent iron-oxo species of polyoxometalate, if it can be made, will be a highly potent catalyst for C-H hydroxylation and double-bond epoxidation. Journal of the American Chemical Society. 127: 17712-8. PMID 16351100 DOI: 10.1021/Ja0542340 |
0.495 |
|
| 2005 |
Derat E, Cohen S, Shaik S, Altun A, Thiel W. Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study. Journal of the American Chemical Society. 127: 13611-21. PMID 16190726 DOI: 10.1021/Ja0534046 |
0.555 |
|
| 2005 |
Kumar D, de Visser SP, Sharma PK, Derat E, Shaik S. The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 181-9. PMID 15723206 DOI: 10.1007/S00775-004-0622-4 |
0.674 |
|
| 2004 |
Derat E, Bouquant J, Bertus P, Szymoniak J, Humbel S. Hydrometalation or condensation in the reaction of Cl2ZrEt 2 with H2CO. A theoretical account Organometallics. 23: 2892-2899. DOI: 10.1021/Om0499512 |
0.632 |
|
| 2003 |
Derat E, Bouquant J, Humbel S. On the link atom distance in the ONIOM scheme. An harmonic approximation analysis Journal of Molecular Structure: Theochem. 632: 61-69. DOI: 10.1016/S0166-1280(03)00288-4 |
0.568 |
|
| 2002 |
Derat E, Bouquant J, Bertus P, Szymoniak J, Humbel S. Specific solvent effect on R2ZrCl2 (R = butyl, ethyl) reactivity, a density functional study Journal of Organometallic Chemistry. 664: 268-276. DOI: 10.1016/S0022-328X(02)02020-X |
0.607 |
|
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