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1.
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13 p, 14.5 MB |
Computational Study of Amyloidβ Familial Mutations and Metal Interaction : Impact on Monomers and Aggregates Dynamical Behaviors
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Roldán-Martín, Lorena (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
One of the main hallmarks of Alzheimer's Disease is the formation of β-amyloid plaques, whose formation may be enhanced by metal binding or the appearance of familial mutations. In the present study, the simultaneous effect of familial mutations (E22Q, E22G, E22K, and D23N) and binding to metal ions (Cu(II) or Al(III)) is studied at the Aβ monomeric and fibrillar levels. [...]
2024 -  10.1021/acs.inorgchem.3c04555
Inorganic chemistry, Vol. 63, Issue 10 (March 2024) , p. 4725-4737
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2.
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13 p, 3.3 MB |
Ru-based nanoparticles supported on carbon nanotubes for electrocatalytic hydrogen evolution : structural and electronic effects
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Romero Fernández, Nuria (Universitat Autònoma de Barcelona. Departament de Química) ;
Fenoll, Didac A (Universitat Autònoma de Barcelona. Departament de Química) ;
Gil Jiménez, Laia (Universitat Autònoma de Barcelona. Departament de Química) ;
Campos, Sergi (Universitat Autònoma de Barcelona. Departament de Química) ;
Creus, Jordi (Universitat Autònoma de Barcelona. Departament de Química) ;
Martí Balaguer, Gerard (Universitat Autònoma de Barcelona. Departament de Química) ;
Heras-Domingo, Javier (Universitat Autònoma de Barcelona. Departament de Química) ;
Collière, Vincent (Université de Toulouse) ;
Mesa, Camilo A. (Universitat Jaume I. Institut de Materials Avançats) ;
Giménez, Sixto (Universitat Jaume I. Institut de Materials Avançats) ;
Francàs Forcada, Laia (Universitat Autònoma de Barcelona. Departament de Química) ;
Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ;
Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Bofill Arasa, Roger (Universitat Autònoma de Barcelona. Departament de Química) ;
Philippot, Karine (Paul Université de Toulouse) ;
García-Antón, Jordi (Universitat Autònoma de Barcelona. Departament de Química) ;
Sala Román, Xavier (Universitat Autònoma de Barcelona. Departament de Química)
The performance of Ru-based nanoparticles (NPs) in the hydrogen evolution reaction (HER) relies on both their structural properties and the oxidation state of the metal. Herein, the versatility of the organometallic approach for the synthesis of metal-based nanostructures is combined with thermal oxidation treatments to prepare carbon-nanotube (CNT)-supported Ru-containing nanomaterials for their use as electrocatalysts after dropcasting onto a glassy carbon rotating disk electrode. [...]
2023 - 10.1039/d3qi00698k
Inorganic Chemistry Frontiers, Vol. 10, Issue 20 (June 2023) , p. 5885-5896
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15 p, 1.3 MB |
Fluorous l -Carbidopa Precursors : Highly Enantioselective Synthesis and Computational Prediction of Bioactivity
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Granados Toda, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Olmo, Anna del (Universitat Autònoma de Barcelona. Departament de Química) ;
Peccati, Francesca (Universitat Autònoma de Barcelona. Departament de Química) ;
Billard, Thierry (Université Claude Bernard-Lyon. Institute of Chemistry and Biochemistry) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Vallribera Massó, Adelina (Universitat Autònoma de Barcelona. Departament de Química)
New fluorous enantiopure (S)-α-aminated β-keto esters were prepared through a highly enantioselective electrophilic α-amination step in the presence of europium triflate and (R,R)-phenyl-pybox. These compounds are precursors of fluorinated analogues of l-carbidopa, which is known to inhibit DOPA decarboxylase (DDC), a key protein in Parkinson's disease. [...]
2018 - 10.1021/acs.joc.7b02685
Journal of organic chemistry, Vol. 83, Issue 1 (January 2018) , p. 303-313
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12 p, 12.0 MB |
Amyloid Fibrils Formed by Short Prion-Inspired Peptides Are Metalloenzymes
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Navarro, Susanna (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ;
Díaz-Caballero, Marta (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
Peccati, Francesca (Centre de Recerca Cooperativa en Biociències) ;
Roldán-Martín, Lorena (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Ventura, Salvador (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí")
Enzymes typically fold into defined 3D protein structures exhibiting a high catalytic efficiency and selectivity. It has been proposed that the earliest enzymes may have arisen from the self-assembly of short peptides into supramolecular amyloid-like structures. [...]
2023 - 10.1021/acsnano.3c04164
ACS nano, Vol. 17, Issue 17 (September 2023) , p. 16968-16979
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5.
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12 p, 5.5 MB |
Influence of Capping Ligands, Solvent, and Thermal Effects on CdSe Quantum Dot Optical Properties by DFT Calculations
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Fenoll, Didac A. (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química)
Cadmium selenide nanomaterials are very important materials in photonics, catalysis, and biomedical applications due to their optical properties that can be tuned through size, shape, and surface passivation. [...]
2023 - 10.1021/acsomega.3c00324
ACS omega, Vol. 8, Num. 12 (March 2023) , p. 11467-11478
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6.
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7 p, 485.0 KB |
Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations
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Ferrero, Stefano (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Université Grenoble Alpes) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica and Nanostructured Interfaces and Surfaces) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
The carbon (3P) atom is a reactive species that, according to laboratory experiments and theoretical calculations, condensates with interstellar ice components. This fact is of uttermost importance for the chemistry in the interstellar medium (ISM) because the condensation reaction is barrierless, and the subsequent species formed are still reactive given their open-shell character. [...]
2023 - 10.3847/1538-4357/acd192
The Astrophysical journal, Vol. 951, Issue 2 (July 2023) , art. 150
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34 p, 1.0 MB |
Intramolecular photocycloaddition of 2(5H)-furanones to temporarily tethered terminal alkenes as a stereoselective source of enantiomerically pure polyfunctionalyzed cyclobutanes
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Xin, Yangchun (Universitat Autònoma de Barcelona. Departament de Química) ;
Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Alvarez-Larena, Angel (Universitat Autònoma de Barcelona. Servei de Difracció de Raigs X) ;
Busqué Sánchez, Félix (Universitat Autònoma de Barcelona. Departament de Química) ;
Alibes, Ramón (Universitat Autònoma de Barcelona. Departament de Química)
Allyloxymethyloxymethyl and 4-pentenoyloxymethyl substituents have been used as tethering groups to study the intramolecular [2 + 2] photocycloaddition of chiral 5-substituted 2(5H)-furanones. The photoreactions proceed in good yield and provide the expected regio- and diastereoselective tricyclic compounds with complementary regioselectivity, which depends on whether the vinyl chain is attached to the furanone by an acetal or an ester linkage. [...]
2018 - 10.1021/acs.joc.8b00088
Journal of organic chemistry, Vol. 83 Núm. 6 (2018) , p. 3188-3199
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37 p, 1.5 MB |
Influence of ligands and oxidation state on the reactivity of pentacoordinated iron carbenes with olefins : metathesis versus cyclopropanation
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de Brito Sá, Égil (Universitat Autònoma de Barcelona. Departament de Química) ;
Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química)
DFT (OPBE) calculations have been used to explore how the nature of the ligands, the coordination around the metal center, and the formal iron oxidation state tunes the ground state multiplicity of L4Fe=CH2 carbenes and influences their reactivity with olefins. [...]
2018 - 10.1021/acs.organomet.7b00786
Organometallics, Vol. 37, issue 8 (April 2018) , p. 1229-1241
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10.
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7 p, 1.4 MB |
Enhanced metallophilicity in metal-carbene systems : stronger character of aurophilic interactions in solution
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Vellé, Alba (Universidad de Zaragoza. Departamento de Química Inorgánica) ;
Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Sanz Miguel, Pablo J. (Universidad de Zaragoza. Departamento de Química Inorgánica)
Metallophilicity is an essential concept that builds upon the attraction between closed shell metal ions. We report on the [M2(bisNHC)2] 2+ (M = AuI, AgI; NHC = N-Heterocyclic Carbene) systems, which display almost identical features in solid state. [...]
2020 - 10.1002/chem.201904507
Chemistry, Vol. 26, issue 5 (Jan. 2022) , p. 997-1002
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