Now showing items 21-33 of 33

  • 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 (2017-12-12)
    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. ...
  • 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 ...
  • 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 ...