Now showing items 21-38 of 38

    • 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
      Restricted access - publisher's policy
      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
      Open Access
      © 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 ...
    • Modeling of a C-end rule peptide adsorbed onto gold nanoparticles 

      Triguero Enguídanos, Jordi; Flores Ortega, Alejandra; Zanuy Gomara, David; Alemán Llansó, Carlos (2018-01-01)
      Article
      Restricted access - publisher's policy
      The RPAR peptide, a prototype C-end Rule (CendR) sequence that binds to neuropilin-1 (NRP-1), has potential therapeutic uses as internalization trigger in anticancer nanodevices. Recently, the functionalization of gold ...
    • Modeling the tetraphenylalanine-PEG hybrid amphiphile: from DFT calculations on the peptide to molecular dynamics simulations on the conjugate 

      Zanuy Gomara, David; Hamley, I. W.; Alemán Llansó, Carlos (2011-07-21)
      Article
      Restricted access - publisher's policy
      The conformational properties of the hybrid amphiphile formed by the conjugation of a hydrophobic peptide with four phenylalanine (Phe)residues and hydrophilic poly(ethylene glycol), have been investigated using quantum ...
    • NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids 

      Alemán Llansó, Carlos; Grodzinski, Piotr; Nussinov, Ruth; Revilla López, Guillermo; Torras Costa, Juan; Curcó, David; Casanovas, Jordi; Calaza, Maria Isabel; Zanuy Gomara, David; Jimenez Sanz, Ana Isabel; Cativiela, Carlos (2010-05-10)
      Article
      Open Access
      Peptides and proteins find an ever-increasing number of applications in the biomedical and materials engineering fields. The use of non-proteinogenic amino acids endowed with diverse physicochemical and structural ...
    • Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s 

      Preat, Julien; Rodríguez Ropero, Francisco; Torras Costa, Juan; Bertran Cànovas, Òscar; Zanuy Gomara, David; Alemán Llansó, Carlos (2010-06)
      Article
      Restricted access - publisher's policy
      Three different strategies have been followed to develop the torsional force-field parameters of the interring dihedral angles for calix[4]arene-substituted poly(thiophene)s, a family of highly sensitive ion receptors. ...
    • Química orgànica : temari i problemes 

      Armelín Diggroc, Elaine Aparecida; Iribarren Laco, José Ignacio; Torras Costa, Juan; Zanuy Gomara, David (Universitat Politècnica de Catalunya, 2018)
      Problem statement, exercise
      Open Access
    • Resolving the subnanometric structure of ultrathin films of poly(3,4-ethylenedioxythiophene) on steel surfaces: A molecular modeling approach 

      Zanuy Gomara, David; Alemán Llansó, Carlos (2013-12-28)
      Article
      Open Access
      Poly(3,4-ethylenedioxythiophene), abbreviated PEDOT, is one of the most outstanding electroactive polymers, whose applications cover a wide range of fields from biomedicine to electronic components. In this work the ...
    • Response of crown ether functionalized polythiophenes to alkaline ions 

      Zanuy Gomara, David; Preat, Julien; Perpete, Eric A.; Alemán Llansó, Carlos (2012-04-19)
      Article
      Open Access
      The sensing response of 15-crown-5-ether functionalized polythiophene to Li+, Na+, and K+ has been investigated at the atomistic level using molecular dynamics simulations. The stability associated with all the identified ...
    • Self-Assembly of a Designed Amyloid Peptide Containing the Functional Thienylalanine Unit 

      Zanuy Gomara, David; Revilla López, Guillermo; Hamley, I. W.; Brown, Gordon D.A.; Castelletto, V.; Cheng, G.; Venanzi, M.; Caruso, M.; Placidi, E.; Alemán Llansó, Carlos (2010-08-19)
      Article
      Restricted access - publisher's policy
      The self-assembly of a peptide based on a sequence from the amyloid peptide but incorporating the nonnatural amino acid -2-thienylalanine (2-Thi) has been investigated in aqueous and methanol solutions. The peptide ...
    • Sequence dependence of C-end rule peptides in binding and activation of > neuropilin-1 receptor 

      Zanuy Gomara, David; Kotla, Rohith; Nussinov, Ruth; Teesalu, Tambet; Sugahara, Kazuki N.; Alemán Llansó, Carlos; Haspel, Nurit (2013-05)
      Article
      Restricted access - publisher's policy
      Neuropilin-1 (NRP-1) is a hub receptor that plays an essential role in angiogenesis and vascular permeability. It is over-expressed in the new blood vessels grown by tumor cells and is a target for anti-tumor treatments. ...
    • Simulación de estructuras y propiedades de poliamidas helicoidales 

      Zanuy Gomara, David (Universitat Politècnica de Catalunya, 2001-05-28)
      Doctoral thesis
      Open Access
      Los objetivos que se persiguen la memoria presentada puede desglosarse en dos grandes bloques temáticos, los cuales están estrechamente relacionados.<br/><br/>1) El estudio conformacional y estructural de diferentes ...
    • Solvent effects on the properties of hyperbranched polythiophenes 

      Torras Costa, Juan; Zanuy Gomara, David; Aradilla, David; Alemán Llansó, Carlos (2016-08-11)
      Article
      Open Access
      The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics ...
    • Structural and functional characterization of Solanum tuberosum VDAC36 

      Lopes Rodrigues, Maximilien; Matagne, André; Zanuy Gomara, David; Alemán Llansó, Carlos; Perpète, Eric A.; Michaux, Catherine Anne Gisèle (2020-06-24)
      Article
      Open Access
      As it forms water-filled channel in the mitochondria outer membrane and diffuses essential metabolites such as NADH and ATP, the voltage-dependent anion channel (VDAC) protein family plays a central role in all eukaryotic ...
    • Synergistic computational-experimental approach to improve ionene polymer-based functional hydrogels 

      Bachl, Jürgen; Zanuy Gomara, David; López Pérez, Daniel Ernesto; Revilla López, Guillermo; Cativiela, Carlos; Alemán Llansó, Carlos; Diaz Diaz, David (2014-08-20)
      Article
      Restricted access - publisher's policy
      The manifold applications of ionene-based materials such as hydrogels in daily life, biomedical sciences, and industrial processes are a consequence of their unique physical and chemical properties, which are governed by ...
    • Tailoring the self-assembly of a tripeptide for the formation of antimicrobial surfaces 

      Nir, Sivan; Zanuy Gomara, David; Zada, Tal; Agazani, Omer; Alemán Llansó, Carlos; Shalev, Deborah E.; Reches, Meital (2019-05-14)
      Article
      Open Access
      The accumulation of bacteria on surfaces is currently one of the greatest concerns f or the supply of proper health, water and energy. Here, we describe the mechanism by which a single peptide forms two ...