Dipòsit Digital de Documents de la UAB 17 registres trobats  1 - 10següent  anar al registre: La cerca s'ha fet en 0.01 segons. 
1.
11 p, 2.2 MB Multi-reaction kinetic modeling for the peroxidase-aldolase cascade synthesis of a D-fagomine precursor / Masdeu, Gerard (Universitat Autònoma de Barcelona. Departament d'Enginyeria Química, Biològica i Ambiental) ; Findrik Blažević, Zvjezdana (University of Zagreb) ; Kralj, Slavko (University of Ljubljana) ; Makovec, Darko (Jožef Stefan Institute. Department for Materials Synthesis) ; López Santín, Josep (Universitat Autònoma de Barcelona. Departament d'Enginyeria Química, Biològica i Ambiental) ; Álvaro, Gregorio (Universitat Autònoma de Barcelona. Departament d'Enginyeria Química, Biològica i Ambiental)
The feasibility of a peroxidase-aldolase cascade reaction for the synthesis of therapeutically-valuable iminocyclitols is discussed herein. A two-enzyme system consisting of chloroperoxidase (CPO) and D-fructose-6-phosphate aldolase (FSA) was evaluated for the synthesis of a D-fagomine precursor (preFagomine) from a N-Cbz-3-aminopropanol. [...]
2021 - 10.1016/j.ces.2021.116602
Chemical Engineering Science, Vol. 239 (August 2021) , art. 116602  
2.
9 p, 839.7 KB Ambiphilic boryl groups in a neutral Ni() complex : a new activation mode of H / Ríos, Pablo (Universidad de Sevilla) ; Borge, Javier (Universidad de Oviedo) ; Fernández de Córdova Martín, Francisco José (Universidad de Sevilla) ; Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Lledós, Agustí (Lledós i Falcó) (Universitat Autònoma de Barcelona. Departament de Química) ; Rodríguez, Amor (Universidad de Sevilla)
The concept of metal-ligand cooperation opens new avenues for the design of catalytic systems that may offer alternative reactivity patterns to the existing ones. Investigations of this concept with ligands bearing a boron center in their skeleton established mechanistic pathways for the activation of small molecules in which the boron atom usually performs as an electrophile. [...]
2020 - 10.1039/d0sc06014c
Chemical science, Vol. 12 (December 2020) , p. 2540-2548  
3.
10 p, 1.5 MB Reversible carbon-boron bond formation at platinum centers through σ-BH complexes / Ríos, Pablo (Universidad de Sevilla) ; Martín-de la Calle, Rocío (Universidad de Sevilla) ; Vidossich, Pietro (Istituto Italiano di Tecnologia) ; Fernández de Córdova Martín, Francisco José (Universidad de Sevilla) ; Lledós, Agustí (Lledós i Falcó) (Universitat Autònoma de Barcelona. Departament de Química) ; Conejero, Salvador (Universidad de Sevilla)
A reversible carbon-boron bond formation has been observed in the reaction of the coordinatively unsaturated, cyclometalated, Pt() complex [Pt(I t Bu i Pr')(I t Bu i Pr)][BAr F ], 1, with tricoordinated boranes HBR. [...]
2020 - 10.1039/d0sc05522k
Chemical science, Vol. 12, Issue 5 (February 2021) , p. 1647-1655  
4.
12 p, 1.8 MB Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes : dissecting unconventional mechanistic pathways / Nelson, Ronald (Universidad Católica del Norte) ; Calvelo, Martín (Universidade de Santiago de Compostela) ; Garcia Fandiño, Rebeca (Universidade de Santiago de Compostela) ; Lledós, Agustí (Lledós i Falcó) (Universitat Autònoma de Barcelona. Departament de Química) ; Ujaque, Gregori (Universitat Autònoma de Barcelona. Departament de Química) ; Mascareñas, José L. (Universidade de Santiago de Compostela) ; López, Fernando (Instituto de Química Orgánica General CSIC)
We describe the discovery of unprecedented annulation processes of 1,7-allenedienes, promoted by Pt or Au catalysts. These transformations revealed mechanistic pathways that had not been previously observed in reactions involving carbophilic catalysis. [...]
2020 - 10.1039/d0sc00650e
Chemical science, Vol. 11 (March 2020) , p. 4209-4220  
5.
8 p, 915.5 KB A DFT-based mechanistic proposal for the light-driven insertion of dioxygen into Pt(II)-C bonds / Fernández-Alvarez, Victor M. (Institut Català d'Investigació Química) ; Ho, Sarah K. Y. (Imperial College London. Department of Chemistry) ; Britovsek, George J. P. (Imperial College London. Department of Chemistry) ; Maseras Cuní, Feliu (Universitat Autònoma de Barcelona. Departament de Química)
The photocatalyzed insertion of dioxygen into the Pt(II)-methyl bond in terpyridine platinum complexes has been shown to proceed efficiently, but its mechanism remains a challenge. In particular, there are serious counter-intuitive differences in the reactivity of structurally similar complexes. [...]
2018 - 10.1039/C8SC01161C
Chemical science, Vol. 9, Issue 22 (June 2018) , p. 5039-5046  
6.
9 p, 1.1 MB Atomistic fibrillar architectures of polar prion-inspired heptapeptides / Peccati, Francesca (Centro de Investigación Cooperativa en Biociencias. Basque Research and Technology Alliance) ; Díaz-Caballero, Marta (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Navarro, Susanna (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ; Ventura, Salvador (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ; Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular ; Universitat Autònoma de Barcelona. Departament de Química
This article provides the computational prediction of the atomistic architectures resulting from self-assembly of the polar heptapeptide sequences NYNYNYN, SYSYSYS and GYGYGYG. Using a combination of molecular dynamics and a newly developed tool for non-covalent interaction analysis, we uncover the properties of a new class of bionanomaterials, including hydrogen-bonded polar zippers, and the relationship between peptide composition, fibril geometry and weak interaction networks. [...]
2020 - 10.1039/d0sc05638c
Chemical science, Vol. 11, Issue 48 (December 2020) , p. 13143-13151  
7.
8 p, 910.6 KB DeltaDelta neural networks for lead optimization of small molecule potency / Jiménez-Luna, José (Universitat Pompeu Fabra) ; Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ; Martínez-Rosell, Gerard (Acellera) ; Sciabola, Simone (Biogen Chemistry and Molecular Therapeutics) ; Torella, Rubben (Pfizer I&I) ; Tresadern, Gary (Janssen Research and Development) ; De Fabritiis, Gianni (Institució Catalana de Recerca i Estudis Avançats)
Machine learning approach tailored for ranking congeneric series based on 3D-convolutional neural networks tested it on over 3246 ligands and 13 targets. The capability to rank different potential drug molecules against a protein target for potency has always been a fundamental challenge in computational chemistry due to its importance in drug design. [...]
2019 - 10.1039/c9sc04606b
Chemical science, Vol. 10 (2019) , p. 10911-10918  
8.
5 p, 471.8 KB Controlled living anionic polymerization of cyanoacrylates by frustrated Lewis pair based initiators / Sáez, Ruben (Universitat Autònoma de Barcelona. Departament de Química) ; McArdle, Ciaran (Henkel Ireland Operations and Research Ltd.) ; Salhi, Fouad (Henkel Corporation) ; Marquet Cortés, Jordi (Universitat Autònoma de Barcelona. Departament de Química) ; Sebastián Pérez, Rosa Maria (Universitat Autònoma de Barcelona. Departament de Química)
A hydrogenated frustrated Lewis pair ([TMPH][HB(CF) ]) promotes controlled living ionic polymerization of cyanoacrylates. Controlled growth of various homopolymeric CAs through sequential monomer addition has been achieved, in addition to CA block copolymers with controlled block sequences for the first time in the long history of these materials.
2019 - 10.1039/c8sc04729d
Chemical science, Vol. 10, Issue 11 (March 2019) , p. 3295-3299  
9.
11 p, 1.3 MB Multiscale study of mononuclear Co" SMMs based on curcuminoid ligands / Díaz-Torres, Raúl (Universitat de Barcelona. Departament de Química Inorgànica) ; Menelaou, Melita (Universitat de Barcelona. Departament de Química Inorgànica) ; Roubeau, Olivier (Universidad de Zaragoza. Instituto de Ciencia de Materiales de Aragón) ; Sorrenti, Alessandro (Institut de Ciència de Materials de Barcelona) ; Brandariz de Pedro, Guillem (Universitat de Barcelona. Departament de Química Inorgànica) ; Sañudo, E. Carolina (Universitat de Barcelona. Departament de Química Inorgànica) ; Teat, Simon J. (Lawrence Berkeley National Laboratory. Advanced Light Source) ; Fraxedas, Jordi (Institut Català de Nanociència i Nanotecnologia) ; Ruiz, Eliseo (Universitat de Barcelona. Institut de Química Teòrica i Computacional) ; Aliaga-Alcalde, Núria (Institució Catalana de Recerca i Estudis Avançats)
This work introduces a novel family of Co" species having a curcuminoid (CCMoid) ligand, 9Accm, attached, namely [Co(9Accm)₂(py)₂] (1) and [Co(9Accm)₂(2,20-bpy)] (2), achieved in high yields by the use of a microwave reactor, and exhibiting two different arrangements for the 9Accm ligands, described as "cis"(2) and "trans"(1). [...]
2016 - 10.1039/c5sc03298a
Chemical science, Vol. 7, Issue 4 (January 2016) , p. 2793-2803  
10.
9 p, 1.4 MB Cyclometalated gold(III) complexes : noticeable differences between (N,C) and (P,C) ligands in migratory insertion / Serra, Jordi (Universitat de Girona. Institut de Química Computacional i Catàlisi) ; Font, Pau (Universitat de Girona. Institut de Química Computacional i Catàlisi) ; Sosa Carrizo, E. Daiann (Université de Pau et des Pays de l'Adour. Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux) ; Mallet Ladeira, Sonia (Institut de Chimie de Toulouse) ; Massou, Stéphane (Institut de Chimie de Toulouse) ; Parella Coll, Teodor (Universitat Autònoma de Barcelona. Servei de Ressonància Magnètica Nuclear) ; Miqueu, Karinne (Université de Pau et des Pays de l'Adour. Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux) ; Amgoune, Abderrahmane (Université Paul Sabatier. Laboratoire Hétérochimie Fondamentale Appliquée) ; Ribas, Xavi (Universitat de Girona. Institut de Química Computacional i Catàlisi) ; Bourissou, Didier (Université Paul Sabatier. Laboratoire Hétérochimie Fondamentale Appliquée)
Gold(III) complexes are garnering increasing interest for opto-electronic, therapeutic and catalytic applications. But so far, very little is known about the factors controlling their reactivity and the very influence of the ancillary ligand. [...]
2018 - 10.1039/c7sc04899h
Chemical science, Vol. 9 (March 2018) , p. 3932-3940  

Dipòsit Digital de Documents de la UAB : 17 registres trobats   1 - 10següent  anar al registre:
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