Chemistry

Listando 35 trabajos del autor/autora 38

Lista de trabajos en el área Chemistry

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Article Chiral Cyclobutane-Containing Cell-Penetrating Peptides as Selective Vectors for Anti-Leishmania Drug Delivery Systems Illa, Ona; Olivares, Jose-Antonio; Gaztelumendi, Nerea; Martinez-Castro, Laura; Ospina, Jimena; Abengozar, Maria-angeles; Sciortino, Giuseppe; Marechal, Jean-Didier; Nogues, Carme; Royo, Miriam; Rivas, Luis; Ortuno, Rosa M. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 1661-6596 (2020) DOI / 10.3390/ijms21207502 Green published, Gold

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Article ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications Rodriguez-Guerra Pedregal, Jaime; Gomez-Orellana, Pablo; Marechal, Jean-Didier JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2018) DOI / 10.1021/acs.jcim.7b00714

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Article Design and evolution of chimeric streptavidin for protein-enabled dual gold catalysis Christoffel, Fadri; Igareta, Nico, V; Pellizzoni, Michela M.; Tiessler-Sala, Laura; Lozhkin, Boris; Spiess, Daniel C.; Lledos, Agusti; Marechal, Jean-Didier; Peterson, Ryan L.; Ward, Thomas R. NATURE CATALYSIS 2520-1158 (2021) DOI / 10.1038/s41929-021-00651-9

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Article Dynamic Stereoselection of Peptide Helicates and Their Selective Labeling of DNA Replication Foci in Cells** Gomez-Gonzalez, Jacobo; Perez, Yolanda; Sciortino, Giuseppe; Roldan-Martin, Lorena; Martinez-Costas, Jose; Marechal, Jean-Didier; Alfonso, Ignacio; Vazquez Lopez, Miguel; Vazquez, M. Eugenio ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202013039

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Article BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization Sanchez-Aparicio, Jose-Emilio; Tiessler-Sala, Laura; Velasco-Carneros, Lorea; Roldan-Martin, Lorena; Sciortino, Giuseppe; Marechal, Jean-Didier JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2021) DOI / 10.1021/acs.jcim.0c00827 Green submitted

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Article GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm Sanchez-Aparicio, Jose-Emilio; Sciortino, Giuseppe; Viladrich Herrmannsdoerfer, Daniel; Orenes Chueca, Pablo; Rodriguez-Guerra Pedregal, Jaime; Marechal, Jean-Didier INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 1661-6596 (2019) DOI / 10.3390/ijms20133155 Gold, Green published, Green submitted

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Article Cofactor Binding Dynamics Influence the Catalytic Activity and Selectivity of an Artificial Metalloenzyme Villarino, Lara; Chordia, Shreyans; Alonso-Cotchico, Lur; Reddem, Eswar; Zhou, Zhi; Thunnissen, Andy Mark W. H.; Marechal, Jean-Didier; Roelfes, Gerard ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.0c01619 Green published, Hybrid

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Article Impact of Cu(ii) and Al(iii) on the conformational landscape of amyloid beta(1-42) Roldan-Martin, Lorena; Peccati, Francesca; Sciortino, Giuseppe; Sodupe, Mariona; Marechal, Jean-Didier PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d1cp01561c

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Article Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4L6](12-) Metallocage Norjmaa, Gantulga; Marechal, Jean-Didier; Ujaque, Gregori JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2019) DOI / 10.1021/jacs.9b04909

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Article Directed Evolution of an Artificial Imine Reductase Hestericova, Martina; Heinisch, Tillman; Alonso-Cotchico, Lur; Marechal, Jean-Didier; Vidossich, Pietro; Ward, Thomas R. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2018) DOI / 10.1002/anie.201711016 Green accepted

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Article GARLEEK: Adding an extra flavor to ONIOM Rodriguez-Guerra Pedregal, Jaime; Funes-Ardoiz, Ignacio; Sciortino, Giuseppe; Sanchez-Aparicio, Jose-Emilio; Ujaque, Gregori; Lledos, Agusti; Marechal, Jean-Didie; Maseras, Feliu JOURNAL OF COMPUTATIONAL CHEMISTRY 0192-8651 (2019) DOI / 10.1002/jcc.25612

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Article Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6](12-) Supramolecular Organometallic Cage Norjmaa, Gantulga; Vidossich, Pietro; Marechal, Jean-Didier; Ujaque, Gregori JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2021) DOI / 10.1021/acs.jcim.1c00348 Hybrid, Green published

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Article GaudiMM: A Modular Multi-Objective Platform for Molecular Modeling Rodriguez-Guerra Pedregal, Jaime; Sciortino, Giuseppe; Guasp, Jordi; Municoy, Marti; Marechal, Jean-Didier JOURNAL OF COMPUTATIONAL CHEMISTRY 0192-8651 (2017) DOI / 10.1002/jcc.24847

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Review Molecular Modeling for Artificial Metalloenzyme Design and Optimization Alonso-Cotchico, Lur; Rodriguez-Guerra, Jaime; Lledos, Agusti; Marechal, Jean-Didier ACCOUNTS OF CHEMICAL RESEARCH 0001-4842 (2020) DOI / 10.1021/acs.accounts.0c00031

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Article Stereoselective Self-Assembly of DNA Binding Helicates Directed by the Viral beta-Annulus Trimeric Peptide Motif Gomez-Gonzalez, Jacobo; Bouzada, David; Perez-Marquez, Lidia A.; Sciortino, Giuseppe; Marechal, Jean-Didier; Lopez, Miguel Vazquez; Vazquez, M. Eugenio BIOCONJUGATE CHEMISTRY 1043-1802 (2021) DOI / 10.1021/acs.bioconjchem.1c00312 Green published

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Article Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins Sciortino, Giuseppe; Garribba, Eugenio; Rodriguez-Guerra Pedregal, Jaime; Marechal, Jean-Didier ACS OMEGA 2470-1343 (2019) DOI / 10.1021/acsomega.8b03457 Green published, Gold

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Article Directed Self-Assembly of Trimeric DNA-Bindingchiral Miniprotein Helicates Gomez-Gonzalez, Jacobo; Pena, Diego G.; Barka, Ghofrane; Sciortino, Giuseppe; Marechal, Jean-Didier; Vazquez Lopez, Miguel; Eugenio Vazquez, M. FRONTIERS IN CHEMISTRY 2296-2646 (2018) DOI / 10.3389/fchem.2018.00520 Green published, Gold

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Article Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh-2 cyclopropanase Sanchez-Aparicio, Jose-Emilio; Sciortino, Giuseppe; Mates-Torres, Eric; Lledos, Agusti; Marechal, Jean-Didier FARADAY DISCUSSIONS (2021) DOI / 10.1039/d1fd00069a

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Article Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques Sciortino, Giuseppe; Rodriguez-Guerra Pedregal, Jaime; Lledos, Agusti; Garribba, Eugenio; Marechal, Jean-Didier JOURNAL OF COMPUTATIONAL CHEMISTRY 0192-8651 (2018) DOI / 10.1002/jcc.25080

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Article Integrated Computational Study of the Cu-Catalyzed Hydration of Alkenes in Water Solvent and into the Context of an Artificial Metallohydratase Alonso-Cotchico, Lur; Sciortino, Giuseppe; Vidossich, Pietro; Rodriguez-Guerra Pedregal, Jaime; Drienovska, Ivana; Roelfes, Gerard; Lledos, Agusti; Marechal, Jean-Didier ACS CATALYSIS 2155-5435 (2019) DOI / 10.1021/acscatal.8b04919 Green published

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Article Reaction Rate Inside the Cavity of [Ga4L6](12-) Supramolecular Metallocage is Regulated by the Encapsulated Solvent Norjmaa, Gantulga; Marechal, Jean-Didier; Ujaque, Gregori CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2020) DOI / 10.1002/chem.201905608

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Article Copper(II) N,N,O-Chelating Complexes as Potential Anticancer Agents Pena, Quim; Sciortino, Giuseppe; Marechal, Jean-Didier; Bertaina, Sylvain; Simaan, A. Jalila; Lorenzo, Julia; Capdevila, Merce; Bayon, Pau; Iranzo, Olga; Palacios, Oscar INORGANIC CHEMISTRY 0020-1669 (2021) DOI / 10.1021/acs.inorgchem.0c02932

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Article An Artificial Hemoprotein with Inducible Peroxidase- and Monooxygenase-Like Activities Kariyawasam, Kalani; Di Meo, Thibault; Hammerer, Fabien; Valerio-Lepiniec, Marie; Sciortino, Giuseppe; Marechal, Jean-Didier; Minard, Philippe; Mahy, Jean-Pierre; Urvoas, Agathe; Ricoux, Remy CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2020) DOI / 10.1002/chem.202002434