Browsing by Author "Zanuy Gomara, David"
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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)
Conference report
Open Access -
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
Open AccessBrucella 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
Open AccessPoly(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)
Part of book or chapter of book
Open AccessIn 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
Restricted access - publisher's policyA 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)
Article
Open AccessThe 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
Open AccessCREKA (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)
Article
Open AccessThe 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
Restricted access - publisher's policyNeuropilin-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
Open AccessBioelectronic 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)
Part of book or chapter of book
Restricted access - publisher's policyThe 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
Restricted access - publisher's policyThe 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)
Article
Open AccessAquest 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)
Article
Open AccessCRENKA [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)
Article
Open AccessThe 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)
Article
Open AccessThe 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
Open AccessAb 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)
Article
Open AccessPeptides 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 ... -
Electro-responsive hyaluronic acid-based click-hydrogels for wound healing
Castrejón Comas, Víctor; Mataró, Nil; Resina, Maria Leonor Matos; Zanuy Gomara, David; Nuñez Aulina, Quim; Sánchez Morán, Joel; Enshaei, Hamidreza; Arnau Roca, Marc; Muñoz Galan, Helena; Worch, Josh; Dove, Andrew; Alemán Llansó, Carlos; Pérez Madrigal, Maria del Mar (2025-01-15)
Article
Restricted access - publisher's policyWith the aim of healing challenging skin wounds, electro-responsive click-hydrogels made of hyaluronic acid (clickHA) crosslinked with a modified polyethylene glycol precursor (PEG) were prepared by semi-interpenetrating ... -
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)
Article
Open AccessElectroactive 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 ...