Ara es mostren els items 1-20 de 43

    • 2nd International Conference on Peptide Materials for Biomedicine and Nanotechnology : PepMat 2016, Barcelona, 14-16 March 2016 : book of abstracts 

      Alemán Llansó, Carlos; Bertran Cànovas, Òscar; Valle Mendoza, Luis Javier del; Mas Moruno, Carlos; Mayans Tayadella, Enric; Pérez Madrigal, Maria del Mar; Puiggalí Jou, Anna; Torras Costa, Juan; Triguero Enguídanos, Jordi; Zanuy Gomara, David (2016)
      Text en actes de congrés
      Accés obert
    • 3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes 

      Lopes Rodrigues, Maximilien; Zanuy Gomara, David; Alemán Llansó, Carlos; Michaux, Catherine Anne Gisèle; Perpète, Eric A. (2018-01-01)
      Article
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      Brucella melitensis is a pathogenic bacterium responsible for brucellosis in mammals and humans. Its outer membrane proteins (Omp) control the diffusion of solutes through the membrane, and they consequently have a crucial ...
    • A molecular dynamics study on glucose molecular recognition by a non-enzymatic selective sensor based on a conducting polymer 

      Zanuy Gomara, David; Fabregat Jové, Georgina; Ferreira, Carlos Arthur; Alemán Llansó, Carlos (Royal Society of Chemistry (RSC), 2019-01-01)
      Article
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      Poly(hydroxymethyl-3,4-ethylendioxythiophene) (PHMeDOT), a very electroactive polythiophene derivative bearing a dioxane ring fused onto the thiophene ring and an exocyclic hydroxymethyl substituent, is able to electrocatalyze ...
    • A protocol for the design of protein and peptide nanostructure self-assemblies exploiting synthetic amino acids 

      Haspel, Nurit; Alemán Llansó, Carlos; Zanuy Gomara, David (2017)
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      In recent years there has been increasing interest in nanostructure design based on the self-assembly properties of proteins and polymers. Nanodesign requires the ability to predictably manipulate the properties of the ...
    • A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: application to peptides 

      Curcó, David; Zanuy Gomara, David; Nussinov, Ruth; Alemán Llansó, Carlos (2011-03)
      Article
      Accés restringit per política de l'editorial
      A computational strategy to model flexible molecules tethered to a rigid inert surface is presented. The strategy is able to provide uncorrelated relaxed microstructures at the atomistic level. It combines an algorithm to ...
    • A single-residue substitution inhibits fibrillization of Ala-based pentapeptides. A spectroscopic and molecular dynamics investigation 

      Caruso, M.; Gatto, Emanuela; Placidi, E.; Venanzi, Mariano; Ballano Ballano, María Gema; Formaggio, Fernando; Toniolo, Claudio; Zanuy Gomara, David; Alemán Llansó, Carlos (2014-01-01)
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      The aggregation properties of two Ala-based pentapeptides were investigated by spectroscopic techniques and molecular dynamics (MD) simulations. The two peptides, both functionalized at the N-terminus with a pyrenyl group, ...
    • Aggregation propensity of therapeutic fibrin-homing pentapeptides: Insights from experiments and molecular dynamics simulations 

      Zanuy Gomara, David; Puiggalí Jou, Anna; Conflitti, Paolo; Bocchinfuso, Gianfranco; Palleschi, Antonio; Alemán Llansó, Carlos (Royal Society of Chemistry, 2020-11-28)
      Article
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      CREKA (Cys–Arg–Glu–Lys–Ala) and its engineered analogue CRMeEKA, in which Glu has been replaced by N-methyl-Glu to provide resistance against proteolysis, are emerging pentapeptides that were specifically designed to bind ...
    • Atomistic organization and characterization of tube-like assemblies comprising peptide-polymer conjugates: computer simulation studies 

      Bertran Cànovas, Òscar; Curcó Cantarell, David; Zanuy Gomara, David; Alemán Llansó, Carlos (2013)
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      The structure and stability of the nanotube obtained by assembling peptide-polymer conjugates consisting of two poly(n-butyl acrylate) blocks coupled to the cyclic (D-alt-L)-octapeptide cyc[(L-Gln-D-Ala-L-Lys-D-Ala)(2)], ...
    • Binding of a C-end rule peptide to the neuropilin-1 receptor: a molecular modeling approach 

      Haspel, Nurit; Zanuy Gomara, David; Nussinov, Ruth; Teesalu, Tambet; Ruoslahti, Erkki; Alemán Llansó, Carlos (2011-03-15)
      Article
      Accés restringit per política de l'editorial
      Neuropilin-1 (NRP-1) is a receptor that plays an essential role in angiogenesis, vascular permeability, and nervous system development. Previous studies have shown that peptides with an N-terminal Arg, especially peptides ...
    • Biomimetic engineering of conductive curli protein films 

      Dorval Courchesne, Noémie-Manuelle; DeBenedictis, Elizabeth P.; Tresback, Jason; Zanuy Gomara, David (2018-09-11)
      Article
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      Bioelectronic systems derived from peptides and proteins are of particular interest for fabricating novel flexible, biocompatible and bioactive devices. These synthetic or recombinant systems designed for mediating electron ...
    • Close contacts at the interface: Experimental-computational synergies for solving complexity problems 

      Torras Costa, Juan; Zanuy Gomara, David; Bertran Cànovas, Òscar; Alemán Llansó, Carlos; Puiggalí Bellalta, Jordi; Revilla López, Guillermo (de Gruyter, 2018-02-15)
      Capítol de llibre
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      The study of material science has been long devoted to the disentanglement of bulk structures which mainly entails finding the inner structure of materials. That structure is accountable for a major portion of materials’ ...
    • Conformational analysis of a modified RGD adhesive sequence 

      Triguero Enguídanos, Jordi; Zanuy Gomara, David; Alemán Llansó, Carlos (2017-02-01)
      Article
      Accés restringit per política de l'editorial
      The conformational preferences of the Arg-GlE-Asp sequence, where GlE is an engineered amino acid bearing a 3,4-ethylenedioxythiophene (EDOT) ring as side group, have been determined combining density functional theory ...
    • Curs 0: preparació per als estudis a l’EEBE 

      Tornil Sin, Sebastián; Botey Cumella, Muriel; Alarcón Jordán, Marta; Alcaraz Sendra, Olga; Ametller Congost, Lluís; Bruna Escuer, Pere; Camps Anaya, Germinal; Carmona Mejías, Ángeles; Claverol Aguas, Mercè; Crespo Artiaga, Daniel; Pablo Ribas, Joan de; Barrio Casado, María del; Valle Mendoza, Luis Javier del; Encinas Bachiller, Andrés Marcos; Farran Marsà, Adriana; Florido Pérez, Antonio; Gámez López, Antonio; García Senz, Domingo; Gibert Agulló, Oriol; Ikhouane, Fayçal; Jiménez Jiménez, María José; José Pont, Jordi; Linares Alegret, Manuel; Lloveras Muntané, Pol Marcel; López López, José; Macovez, Roberto; Mas Blesa, Albert; Mitjana Riera, Margarida; Muñoz Romero, José; Pardo Soto, Luis Carlos; Periago Oliver, M. Cristina; Pineda Soler, Eloi; Pradell Cara, Trinitat; Ruiz Ordóñez, Magda; Sala Cladellas, Glòria; Soler Turu, Lluís; Tamarit Mur, José Luis; Vendrell Villafruela, Xavier; Zanuy Gomara, David (Universitat Politècnica de Catalunya. Institut de Ciències de l'Educació, 2022-05)
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      Aquest article presenta el desenvolupament i primers resultats d'ús d'un conjunt de cursos virtuals que pretenen proporcionar uns coneixements inicials bàsics de Matemàtiques, Física i !ímica als estudiants que accedeixen ...
    • Dendritic self-assembled structures from therapeutic charged pentapeptides 

      El Hauadi, Karima; Resina, Maria Leonor Matos; Zanuy Gomara, David; Esteves, Teresa; Castelo Ferreira, Frederico; Pérez Madrigal, Maria del Mar; Alemán Llansó, Carlos (2022-10-13)
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      CRENKA [Cys-Arg-(NMe)Glu-Lys-Ala, where (NMe)Glu refers to N-methyl-Glu], an anti-cancer pentapeptide that induces prostate tumor necrosis and significant reduction in tumor growth, was engineered to increase the resistance ...
    • Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach 

      Zanuy Gomara, David; Fabregat Jové, Georgina; Triguero Enguídanos, Jordi; Alemán Llansó, Carlos (2018-08-13)
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      The current experimental techniques of surface characterization provide structural information on a much larger scale than that in which atomistic details can be observed. In this work, this size gap gets reduced by ...
    • Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study 

      Casanovas Salas, Jordi; Zanuy Gomara, David; Alemán Llansó, Carlos (2017-04-21)
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      The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4- has been examined using density functional theory (DFT) calculations with ...
    • DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks 

      Zanuy Gomara, David; Alemán Llansó, Carlos (2012)
      Article
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      Ab initio quantum mechanical calculations at the MP2 level were used for an extensive study concerning the stability of hydrogen-bonded complexes formed by pyrrole and thiophene, which are the most common building blocks ...
    • Effect on the conformation of a terminally blocked, (E) ß,y-unsaturated o-amino acid residue induced by carbon methylation 

      Marafon, Giulia; Moretto, Alessandro; Zanuy Gomara, David; Alemán Llansó, Carlos; Crisma, Marco; Toniolo, Claudio (2019-11-26)
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      Peptides are well-known to play a fundamental therapeutic role and to represent building blocks for numerous useful biomaterials. Stabilizing their active 3D-structure by appropriate modifications remains, however, a ...
    • Electroactive polymer-peptide conjugates for adhesive biointerfaces 

      Maione, Silvana; Gil, Ana M.; Fabregat Jové, Georgina; Valle Mendoza, Luis Javier del; Triguero Enguídanos, Jordi; Laurent, A.; Jacquemin, Denis; Estrany Coda, Francesc; Jimenez Sanz, Ana Isabel; Zanuy Gomara, David; Cativiela, Carlos; Alemán Llansó, Carlos (Royal Society of Chemistry, 2015-01-01)
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      Electroactive polymer-peptide conjugates have been synthesized by combining poly(3,4-ethylenedioxythiophene), a polythiophene derivative with outstanding properties, and an Arg-Gly-Asp (RGD)-based peptide in which Gly has ...
    • Electronic characterization of all-thiophene conducting dendrimers: molecules and assemblies 

      Rodríguez Ropero, Francisco; Zanuy Gomara, David; Alemán Llansó, Carlos (2010-01)
      Article
      Accés restringit per política de l'editorial
      The molecular and electronic structure of all-thiophene dendrimers in both the neutral and oxidized states have been investigated performing quantum mechanical calculations on systems of up to 30 rings. Results evidenced ...