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Best matches for Maréchal J[au]:

The folding of a metallopeptide. Gamba I et al. Dalton Trans. (2016)

GaudiMM: A modular multi-objective platform for molecular modeling. Rodríguez-Guerra Pedregal J et al. J Comput Chem. (2017)

Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations. Sciortino G et al. Inorg Chem. (2017)

Search results

Items: 1 to 50 of 249

1.

An Approximation of Inner Boundary Conditions for Wells Intersecting Highly Conductive Structures.

Giese M, Reimann T, Liedl R, Dewandel B, Maréchal JC, Sauter M.

Ground Water. 2019 Oct 1. doi: 10.1111/gwat.12947. [Epub ahead of print]

PMID:
31576553
2.

Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins.

Sciortino G, Garribba E, Rodríguez-Guerra Pedregal J, Maréchal JD.

ACS Omega. 2019 Feb 19;4(2):3726-3731. doi: 10.1021/acsomega.8b03457. eCollection 2019 Feb 28.

3.

Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4L6]12- Metallocage.

Norjmaa G, Maréchal JD, Ujaque G.

J Am Chem Soc. 2019 Aug 21;141(33):13114-13123. doi: 10.1021/jacs.9b04909. Epub 2019 Aug 7.

PMID:
31390202
4.

Defective AMH signaling disrupts GnRH neuron development and function and contributes to hypogonadotropic hypogonadism.

Malone SA, Papadakis GE, Messina A, Mimouni NEH, Trova S, Imbernon M, Allet C, Cimino I, Acierno J, Cassatella D, Xu C, Quinton R, Szinnai G, Pigny P, Alonso-Cotchico L, Masgrau L, Maréchal JD, Prevot V, Pitteloud N, Giacobini P.

Elife. 2019 Jul 10;8. pii: e47198. doi: 10.7554/eLife.47198.

5.

GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm.

Sánchez-Aparicio JE, Sciortino G, Herrmannsdoerfer DV, Chueca PO, Pedregal JR, Maréchal JD.

Int J Mol Sci. 2019 Jun 28;20(13). pii: E3155. doi: 10.3390/ijms20133155.

6.

Interaction of Vanadium(IV) Species with Ubiquitin: A Combined Instrumental and Computational Approach.

Ugone V, Sanna D, Sciortino G, Maréchal JD, Garribba E.

Inorg Chem. 2019 Jun 17;58(12):8064-8078. doi: 10.1021/acs.inorgchem.9b00807. Epub 2019 May 29.

PMID:
31140794
7.

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site.

Streltsov VA, Luang S, Peisley A, Varghese JN, Ketudat Cairns JR, Fort S, Hijnen M, Tvaroška I, Ardá A, Jiménez-Barbero J, Alfonso-Prieto M, Rovira C, Mendoza F, Tiessler-Sala L, Sánchez-Aparicio JE, Rodríguez-Guerra J, Lluch JM, Maréchal JD, Masgrau L, Hrmova M.

Nat Commun. 2019 May 20;10(1):2222. doi: 10.1038/s41467-019-09691-z.

8.

The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR.

Alonso-Cotchico L, Rodríguez-Guerra Pedregal J, Lledós A, Maréchal JD.

Front Chem. 2019 Apr 10;7:211. doi: 10.3389/fchem.2019.00211. eCollection 2019.

9.

Studying the reactivity of "old" Cu(II) complexes for "novel" anticancer purposes.

Peña Q, Lorenzo J, Sciortino G, Rodríguez-Calado S, Maréchal JD, Bayón P, Simaan AJ, Iranzo O, Capdevila M, Palacios Ò.

J Inorg Biochem. 2019 Jun;195:51-60. doi: 10.1016/j.jinorgbio.2019.03.011. Epub 2019 Mar 18.

PMID:
30925401
10.

Computational insight into the interaction of oxaliplatin with insulin.

Sciortino G, Sánchez-Aparicio JE, Rodríguez-Guerra Pedregal J, Garribba E, Maréchal JD.

Metallomics. 2019 Apr 17;11(4):765-773. doi: 10.1039/c8mt00341f.

PMID:
30724953
11.

Validation and Applications of Protein-Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites.

Sciortino G, Garribba E, Maréchal JD.

Inorg Chem. 2019 Jan 7;58(1):294-306. doi: 10.1021/acs.inorgchem.8b02374. Epub 2018 Nov 26.

PMID:
30475597
12.

GARLEEK: Adding an extra flavor to ONIOM.

Pedregal JR, Funes-Ardoiz I, Sciortino G, Sánchez-Aparicio JE, Ujaque G, Lledós A, Maréchal JD, Maseras F.

J Comput Chem. 2019 Jan 15;40(2):381-386. doi: 10.1002/jcc.25612. Epub 2018 Nov 21.

PMID:
30462350
13.

Directed Self-Assembly of Trimeric DNA-Bindingchiral Miniprotein Helicates.

Gómez-González J, Peña DG, Barka G, Sciortino G, Maréchal JD, Vázquez López M, Vázquez ME.

Front Chem. 2018 Oct 30;6:520. doi: 10.3389/fchem.2018.00520. eCollection 2018.

14.

Differential response to Cadmium exposure by expression of a two and a three-domain metallothionein isoform in the land winkle Pomatias elegans: Valuating the marine heritage of a land snail.

Schmielau L, Dvorak M, Niederwanger M, Dobieszewski N, Pedrini-Martha V, Ladurner P, Pedregal JR, Maréchal JD, Dallinger R.

Sci Total Environ. 2019 Jan 15;648:561-571. doi: 10.1016/j.scitotenv.2018.07.426. Epub 2018 Aug 7.

PMID:
30121534
15.

An Artificial Heme Enzyme for Cyclopropanation Reactions.

Villarino L, Splan KE, Reddem E, Alonso-Cotchico L, Gutiérrez de Souza C, Lledós A, Maréchal JD, Thunnissen AWH, Roelfes G.

Angew Chem Int Ed Engl. 2018 Jun 25;57(26):7785-7789. doi: 10.1002/anie.201802946. Epub 2018 May 29.

16.

Decoding Surface Interaction of VIVO Metallodrug Candidates with Lysozyme.

Sciortino G, Sanna D, Ugone V, Lledós A, Maréchal JD, Garribba E.

Inorg Chem. 2018 Apr 16;57(8):4456-4469. doi: 10.1021/acs.inorgchem.8b00134. Epub 2018 Apr 3.

PMID:
29613772
17.

ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications.

Rodríguez-Guerra Pedregal J, Gómez-Orellana P, Maréchal JD.

J Chem Inf Model. 2018 Mar 26;58(3):561-564. doi: 10.1021/acs.jcim.7b00714. Epub 2018 Mar 13.

PMID:
29506387
18.

PyChimera: use UCSF Chimera modules in any Python 2.7 project.

Rodríguez-Guerra Pedregal J, Maréchal JD.

Bioinformatics. 2018 May 15;34(10):1784-1785. doi: 10.1093/bioinformatics/bty021.

PMID:
29340616
19.

Directed Evolution of an Artificial Imine Reductase.

Hestericová M, Heinisch T, Alonso-Cotchico L, Maréchal JD, Vidossich P, Ward TR.

Angew Chem Int Ed Engl. 2018 Feb 12;57(7):1863-1868. doi: 10.1002/anie.201711016. Epub 2018 Jan 16.

PMID:
29265726
20.

Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid.

Drienovská I, Alonso-Cotchico L, Vidossich P, Lledós A, Maréchal JD, Roelfes G.

Chem Sci. 2017 Oct 1;8(10):7228-7235. doi: 10.1039/c7sc03477f. Epub 2017 Sep 4.

21.

Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques.

Sciortino G, Rodríguez-Guerra Pedregal J, Lledós A, Garribba E, Maréchal JD.

J Comput Chem. 2018 Jan 5;39(1):42-51. doi: 10.1002/jcc.25080. Epub 2017 Oct 26.

PMID:
29076256
22.

Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations.

Sciortino G, Sanna D, Ugone V, Micera G, Lledós A, Maréchal JD, Garribba E.

Inorg Chem. 2017 Nov 6;56(21):12938-12951. doi: 10.1021/acs.inorgchem.7b01732. Epub 2017 Oct 6.

PMID:
28985059
23.

Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis.

Mujika JI, Rodríguez-Guerra Pedregal J, Lopez X, Ugalde JM, Rodríguez-Santiago L, Sodupe M, Maréchal JD.

Chem Sci. 2017 Jul 1;8(7):5041-5049. doi: 10.1039/c7sc01296a. Epub 2017 May 9.

24.

Insights about transport mechanisms and fracture flow channeling from multi-scale observations of tracer dispersion in shallow fractured crystalline rock.

Guihéneuf N, Bour O, Boisson A, Le Borgne T, Becker MW, Nigon B, Wajiduddin M, Ahmed S, Maréchal JC.

J Contam Hydrol. 2017 Nov;206:18-33. doi: 10.1016/j.jconhyd.2017.09.003. Epub 2017 Sep 15.

PMID:
28965710
25.

GaudiMM: A modular multi-objective platform for molecular modeling.

Rodríguez-Guerra Pedregal J, Sciortino G, Guasp J, Municoy M, Maréchal JD.

J Comput Chem. 2017 Sep 15;38(24):2118-2126. doi: 10.1002/jcc.24847. Epub 2017 Jun 12.

PMID:
28605037
26.

How a collaborative integrated taxonomic effort has trained new spongiologists and improved knowledge of Martinique Island (French Antilles, eastern Caribbean Sea) marine biodiversity.

Pérez T, Díaz MC, Ruiz C, Cóndor-Luján B, Klautau M, Hajdu E, Lobo-Hajdu G, Zea S, Pomponi SA, Thacker RW, Carteron S, Tollu G, Pouget-Cuvelier A, Thélamon P, Marechal JP, Thomas OP, Ereskovsky AV, Vacelet J, Boury-Esnault N.

PLoS One. 2017 Mar 22;12(3):e0173859. doi: 10.1371/journal.pone.0173859. eCollection 2017.

27.

New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions.

de Cózar A, Larrañaga O, Bickelhaupt FM, San Sebastián E, Ortega-Carrasco E, Maréchal JD, Lledós A, Cossío FP.

Chemphyschem. 2016 Dec 5;17(23):3932-3947. doi: 10.1002/cphc.201600982. Epub 2016 Oct 5.

PMID:
27642713
28.

Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation.

Saura P, Maréchal JD, Masgrau L, Lluch JM, González-Lafont À.

Phys Chem Chem Phys. 2016 Aug 17;18(33):23017-35. doi: 10.1039/c6cp03973a.

PMID:
27489112
29.

ESPERE--A Multiple-Method Microsoft Excel Application for Estimating Aquifer Recharge.

Lanini S, Caballero Y, Seguin JJ, Maréchal JC.

Ground Water. 2016 Mar;54(2):155-6. doi: 10.1111/gwat.12390. Epub 2015 Dec 28. No abstract available.

PMID:
26709461
30.

Artificial Metalloenzymes with the Neocarzinostatin Scaffold: Toward a Biocatalyst for the Diels-Alder Reaction.

Ghattas W, Cotchico-Alonso L, Maréchal JD, Urvoas A, Rousseau M, Mahy JP, Ricoux R.

Chembiochem. 2016 Mar 2;17(5):433-40. doi: 10.1002/cbic.201500445. Epub 2016 Jan 28.

PMID:
26677011
31.

The folding of a metallopeptide.

Gamba I, Rama G, Ortega-Carrasco E, Berardozzi R, Sánchez-Pedregal VM, Di Bari L, Maréchal JD, Vázquez ME, Vázquez López M.

Dalton Trans. 2016 Jan 21;45(3):881-5. doi: 10.1039/c5dt02797g.

PMID:
26523378
32.

Synthesis of Novel Nucleoside Analogues Built on a Bicyclo[4.1.0]heptane Scaffold.

Domínguez-Pérez B, Ferrer É, Figueredo M, Maréchal JD, Balzarini J, Alibés R, Busqué F.

J Org Chem. 2015 Oct 2;80(19):9495-505. doi: 10.1021/acs.joc.5b01413.

PMID:
26376319
33.

Cystophloroketals A-E, Unusual Phloroglucinol-Meroterpenoid Hybrids from the Brown Alga Cystoseira tamariscifolia.

El Hattab M, Genta-Jouve G, Bouzidi N, Ortalo-Magné A, Hellio C, Maréchal JP, Piovetti L, Thomas OP, Culioli G.

J Nat Prod. 2015 Jul 24;78(7):1663-70. doi: 10.1021/acs.jnatprod.5b00264. Epub 2015 Jul 9.

PMID:
26158859
34.

From "hemoabzymes" to "hemozymes": towards new biocatalysts for selective oxidations.

Mahy JP, Maréchal JD, Ricoux R.

Chem Commun (Camb). 2015 Feb 14;51(13):2476-94. doi: 10.1039/c4cc08169b.

PMID:
25493292
35.

Structural, kinetic, and docking studies of artificial imine reductases based on biotin-streptavidin technology: an induced lock-and-key hypothesis.

Robles VM, Dürrenberger M, Heinisch T, Lledós A, Schirmer T, Ward TR, Maréchal JD.

J Am Chem Soc. 2014 Nov 5;136(44):15676-83. doi: 10.1021/ja508258t. Epub 2014 Oct 28.

PMID:
25317660
36.

Understanding the interaction of an antitumoral platinum(II) 7-azaindolate complex with proteins and DNA.

Samper KG, Rodríguez V, Ortega-Carrasco E, Atrian S, Maréchal JD, Cutillas N, Zamora A, de Haro C, Capdevila M, Ruiz J, Palacios Ò.

Biometals. 2014 Dec;27(6):1159-77. doi: 10.1007/s10534-014-9780-1. Epub 2014 Aug 9.

PMID:
25106460
37.

Programmed stereoselective assembly of DNA-binding helical metallopeptides.

Gamba I, Rama G, Ortega-Carrasco E, Maréchal JD, Martínez-Costas J, Vázquez ME, Vázquez López M.

Chem Commun (Camb). 2014 Oct 4;50(76):11097-100. doi: 10.1039/c4cc03606a.

PMID:
25014483
38.

Neocarzinostatin-based hybrid biocatalysts with a RNase like activity.

Urvoas A, Ghattas W, Maréchal JD, Avenier F, Bellande F, Mao W, Ricoux R, Mahy JP.

Bioorg Med Chem. 2014 Oct 15;22(20):5678-86. doi: 10.1016/j.bmc.2014.05.063. Epub 2014 Jun 14.

PMID:
24984934
39.

Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme.

Ortega-Carrasco E, Lledós A, Maréchal JD.

J R Soc Interface. 2014 Jul 6;11(96). pii: 20140090. doi: 10.1098/rsif.2014.0090.

40.

3D structures and redox potentials of Cu2+-Aβ(1-16) complexes at different pH: a computational study.

Alí-Torres J, Mirats A, Maréchal JD, Rodríguez-Santiago L, Sodupe M.

J Phys Chem B. 2014 May 8;118(18):4840-50. doi: 10.1021/jp5019718. Epub 2014 Apr 28.

PMID:
24738872
41.

Neocarzinostatin-based hybrid biocatalysts for oxidation reactions.

Sansiaume-Dagousset E, Urvoas A, Chelly K, Ghattas W, Maréchal JD, Mahy JP, Ricoux R.

Dalton Trans. 2014 Jun 14;43(22):8344-54. doi: 10.1039/c4dt00151f.

PMID:
24728274
42.

Monitoring lactoferrin iron levels by fluorescence resonance energy transfer: a combined chemical and computational study.

Carmona F, Muñoz-Robles V, Cuesta R, Gálvez N, Capdevila M, Maréchal JD, Dominguez-Vera JM.

J Biol Inorg Chem. 2014 Mar;19(3):439-47. doi: 10.1007/s00775-013-1088-z. Epub 2014 Jan 18.

PMID:
24442915
43.

Projected impacts of climate change on farmers' extraction of groundwater from crystalline aquifers in South India.

Ferrant S, Caballero Y, Perrin J, Gascoin S, Dewandel B, Aulong S, Dazin F, Ahmed S, Maréchal JC.

Sci Rep. 2014 Jan 15;4:3697. doi: 10.1038/srep03697.

44.

Assessing protein-ligand docking for the binding of organometallic compounds to proteins.

Ortega-Carrasco E, Lledós A, Maréchal JD.

J Comput Chem. 2014 Jan 30;35(3):192-8. doi: 10.1002/jcc.23472. Epub 2013 Oct 28.

PMID:
24375319
45.

Direct interaction of natural and synthetic catechins with signal transducer activator of transcription 1 affects both its phosphorylation and activity.

Menegazzi M, Mariotto S, Dal Bosco M, Darra E, Vaiana N, Shoji K, Safwat AA, Marechal JD, Perahia D, Suzuki H, Romeo S.

FEBS J. 2014 Feb;281(3):724-38. doi: 10.1111/febs.12618. Epub 2013 Dec 10.

46.

Crystal structure of c5321: a protective antigen present in uropathogenic Escherichia coli strains displaying an SLR fold.

Urosev D, Ferrer-Navarro M, Pastorello I, Cartocci E, Costenaro L, Zhulenkovs D, Maréchal JD, Leonchiks A, Reverter D, Serino L, Soriani M, Daura X.

BMC Struct Biol. 2013 Oct 7;13:19. doi: 10.1186/1472-6807-13-19.

47.

Analytical solution for modeling discharge into a tunnel drilled in a heterogeneous unconfined aquifer.

Maréchal JC, Lanini S, Aunay B, Perrochet P.

Ground Water. 2014 Jul-Aug;52(4):597-605. doi: 10.1111/gwat.12087. Epub 2013 Jul 3.

PMID:
23822742
48.

Crystal structure of two anti-porphyrin antibodies with peroxidase activity.

Muñoz Robles V, Maréchal JD, Bahloul A, Sari MA, Mahy JP, Golinelli-Pimpaneau B.

PLoS One. 2012;7(12):e51128. doi: 10.1371/journal.pone.0051128. Epub 2012 Dec 11.

49.

Computational insights on the possibility of tri-coordinated cisplatinated adducts with protein models.

Ortega-Carrasco E, Cossío FP, Lledós A, Maréchal JD.

J Inorg Biochem. 2012 Dec;117:230-6. doi: 10.1016/j.jinorgbio.2012.09.020. Epub 2012 Sep 28.

PMID:
23103078
50.

Stereoselective formation of chiral metallopeptides.

Rama G, Ardá A, Maréchal JD, Gamba I, Ishida H, Jiménez-Barbero J, Vázquez ME, Vázquez López M.

Chemistry. 2012 Jun 4;18(23):7030-5. doi: 10.1002/chem.201201036. Epub 2012 May 3. No abstract available.

PMID:
22555900

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