Now showing items 1-20 of 31

  • 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
    Restricted access - publisher's policy
    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 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 policy
    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)
    Article
    Open Access
    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, ...
  • 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 Access
    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
    Restricted access - publisher's policy
    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
    Open Access
    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)
    Part of book or chapter of book
    Restricted access - publisher's policy
    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
    Restricted access - publisher's policy
    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 ...
  • 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 Access
    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)
    Article
    Open Access
    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
    Open Access
    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 ...
  • 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 Access
    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
    Restricted access - publisher's policy
    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 ...
  • Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing 

    Zanuy Gomara, David; Sayago García, Francisco Javier; Revilla López, Guillermo; Ballano Ballano, María Gema; Agemy, Lilach; Kotamraju, Venkata Ramana; Jimenez, Ana I.; Cativiela, Carlos; Nussinov, Ruth; Sawvel, April M.; Ruoslahti, Erkki; Stucky, Galen; Alemán Llansó, Carlos (2013-01)
    Article
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    We present a chemical strategy to engineer analogs of the tumor-homing peptide CREKA (Cys-Arg- Glu-Lys-Ala), which binds to fibrin and fibrin-associated clotted plasma proteins in tumor vessels (Simberg et al. in Proc ...
  • Fmoc–RGDS based fibrils: atomistic details of their hierarchical assembly 

    Zanuy Gomara, David; Poater, Jordi; Solà, Miquel; Hamley, I. W.; Alemán Llansó, Carlos (2016-01-14)
    Article
    Open Access
    We describe the 3D supramolecular structure of Fmoc–RGDS fibrils, where Fmoc and RGDS refer to the hydrophobic N-(fluorenyl-9-methoxycarbonyl) group and the hydrophilic Arg-Gly-Asp-Ser peptide sequence, respectively. For ...
  • Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors 

    Triguero Enguídanos, Jordi; Zanuy Gomara, David; Alemán Llansó, Carlos (2018-09-06)
    Article
    Open Access
    Biocapacitors constructed by combining lysozyme (LYZ) and poly(3,4-ethylenedioxythiophene) (PEDOT) retained the bactericidal activity of the protein when this was encapsulated within the polymeric matrix but lost the ...
  • Influence of the doping level on the interactions between poly(3,4-ethylenedioxythiophene) and plasmid DNA 

    Zanuy Gomara, David; Valle Mendoza, Luis Javier del; Estrany Coda, Francesc; Armelín Diggroc, Elaine Aparecida; Alemán Llansó, Carlos; Teixeira-Dias, Bruno José Da Cruz (2010-05-17)
    Article
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    The influence of the doping level in the formation of specific interactions between plasmid DNA and PEDOT is investigated using experimental assays and theoretical calculations. Electrochemical methods are used to prepare ...
  • Influence of the surrounding environment in re-naturalized ß-barrel membrane proteins 

    Lopes Rodrigues, Maximilien; Triguero Enguídanos, Jordi; Torras Costa, Juan; Perpète, Eric A.; Michaux, Catherine Anne Gisèle; Alemán Llansó, Carlos; Zanuy Gomara, David (2018-03-01)
    Article
    Restricted access - publisher's policy
    © 2017 Elsevier B.V. Outer-membrane porins are currently being used to prepare bioinspired nanomembranes for selective ion transport by immobilizing them into polymeric matrices. However, the fabrication of these ...
  • Journal of Structural Biology 

    Zanuy Gomara, David; Kotla, Rohith; Nussinov, Ruth; Teesalu, Tambet; Sugahara, Kazuki N.; Alemán Llansó, Carlos; Haspel, Nurit (2013-02-24)
    Article
    Restricted access - publisher's policy
    Neuropilin-1 (NRP-1) is a hub receptor that plays an essential role in angiogenesis and vascular perme- ability. It is over-expres sed in the new blood vessels grown by tumor cells and is a target for anti-tumor treatment ...