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Molecular Modeling for Artificial Metalloenzyme Design and Optimization.

Alonso-Cotchico L, Rodrı Guez-Guerra J, Lledós A, Maréchal JD. Alonso-Cotchico L, et al. Among authors: marechal jd. Acc Chem Res. 2020 Apr 21;53(4):896-905. doi: 10.1021/acs.accounts.0c00031. Epub 2020 Apr 1. Acc Chem Res. 2020. PMID: 32233391 Review.

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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. Gamba I, et al. Among authors: marechal jd. Dalton Trans. 2016 Jan 21;45(3):881-5. doi: 10.1039/c5dt02797g. Dalton Trans. 2016. PMID: 26523378

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Impact of Cu(II) and Al(III) on the conformational landscape of amyloidβ_1-42.

Roldán-Martín L, Peccati F, Sciortino G, Sodupe M, Maréchal JD. Roldán-Martín L, et al. Among authors: marechal jd. Phys Chem Chem Phys. 2021 Jun 16;23(23):13023-13032. doi: 10.1039/d1cp01561c. Phys Chem Chem Phys. 2021. PMID: 34095932

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Copper(II) N,N,O-Chelating Complexes as Potential Anticancer Agents.

Peña Q, Sciortino G, Maréchal JD, Bertaina S, Simaan AJ, Lorenzo J, Capdevila M, Bayón P, Iranzo O, Palacios Ò. Peña Q, et al. Among authors: marechal jd. Inorg Chem. 2021 Mar 1;60(5):2939-2952. doi: 10.1021/acs.inorgchem.0c02932. Epub 2021 Feb 17. Inorg Chem. 2021. PMID: 33596377 Free PMC article.

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Computational insight into the interaction of oxaliplatin with insulin.

Sciortino G, Sánchez-Aparicio JE, Rodríguez-Guerra Pedregal J, Garribba E, Maréchal JD. Sciortino G, et al. Among authors: marechal jd. Metallomics. 2019 Apr 17;11(4):765-773. doi: 10.1039/c8mt00341f. Metallomics. 2019. PMID: 30724953

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BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization.

Sánchez-Aparicio JE, Tiessler-Sala L, Velasco-Carneros L, Roldán-Martín L, Sciortino G, Maréchal JD. Sánchez-Aparicio JE, et al. Among authors: marechal jd. J Chem Inf Model. 2021 Jan 25;61(1):311-323. doi: 10.1021/acs.jcim.0c00827. Epub 2020 Dec 18. J Chem Inf Model. 2021. PMID: 33337144

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Hybrid Cyclobutane/Proline-Containing Peptidomimetics: The Conformational Constraint Influences Their Cell-Penetration Ability.

Illa O, Ospina J, Sánchez-Aparicio JE, Pulido X, Abengozar MÁ, Gaztelumendi N, Carbajo D, Nogués C, Rivas L, Maréchal JD, Royo M, Ortuño RM. Illa O, et al. Among authors: marechal jd. Int J Mol Sci. 2021 May 11;22(10):5092. doi: 10.3390/ijms22105092. Int J Mol Sci. 2021. PMID: 34065025 Free PMC article.

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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. Villarino L, et al. Among authors: marechal jd. Angew Chem Int Ed Engl. 2018 Jun 25;57(26):7785-7789. doi: 10.1002/anie.201802946. Epub 2018 May 29. Angew Chem Int Ed Engl. 2018. PMID: 29719099 Free PMC article.

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Directed Evolution of an Artificial Imine Reductase.

Hestericová M, Heinisch T, Alonso-Cotchico L, Maréchal JD, Vidossich P, Ward TR. Hestericová M, et al. Among authors: marechal jd. Angew Chem Int Ed Engl. 2018 Feb 12;57(7):1863-1868. doi: 10.1002/anie.201711016. Epub 2018 Jan 16. Angew Chem Int Ed Engl. 2018. PMID: 29265726

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Progress in cytochrome P450 active site modeling.

Kemp CA, Maréchal JD, Sutcliffe MJ. Kemp CA, et al. Among authors: marechal jd. Arch Biochem Biophys. 2005 Jan 15;433(2):361-8. doi: 10.1016/j.abb.2004.08.026. Arch Biochem Biophys. 2005. PMID: 15581592 Review.

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