Exploració per autor "Zanuy Gomara, David"Més informacióMés informació

Ara es mostren els items 22-41 de 43

    • 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
      Accés obert
      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
      Accés obert
      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
      Accés restringit per política de l'editorial
      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
      Accés obert
      © 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 ...

    • Introduction to molecular modeling of materials in an undergraduate engineering degree 

      Torras Costa, Juan; Zanuy Gomara, David (Universitat Politècnica de Catalunya, 2022-09)
      Text en actes de congrés
      Accés obert
      Molecular modeling is a chemistry tool that has been widely used in the last decades to mainly support the basic concepts of general chemistry and organic chemistry, in both undergraduate programs of basic sciences and ...

    • 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
      Accés restringit per política de l'editorial
      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
      Accés restringit per política de l'editorial
      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
      Accés restringit per política de l'editorial
      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
      Accés obert
      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
      Accés restringit per política de l'editorial
      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)
      Problema, exercici
      Accés obert

    • 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
      Accés obert
      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
      Accés obert
      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
      Accés restringit per política de l'editorial
      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 ...

    • Self-standing, conducting and capacitive biomimetic hybrid nanomembranes for selective molecular ion separation 

      Puiggalí Bellalta, Jordi; Molina García, Brenda Guadalupe; Lopes Rodrigues, Maximilien; Michaux, Catherine Anne Gisèle; Perpète, Eric A.; Zanuy Gomara, David; Alemán Llansó, Carlos (Royal Society of Chemistry (RSC), 2021-08-14)
      Article
      Accés obert
      Hybrid free-standing biomimetic materials are developed by integrating the VDAC36 ß-barrel protein into robust and flexible three-layered polymer nanomembranes. The first and third layers are prepared by spin-coating a ...

    • 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
      Accés restringit per política de l'editorial
      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)
      Tesi
      Accés obert
      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
      Accés obert
      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
      Accés obert
      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 ...

    • Structural preferences of an anti-fouling peptide: From single chain to small molecular assemblies 

      Zanuy Gomara, David; Nir, Sivan; Alemán Llansó, Carlos; Reches, Meital (2021-05-01)
      Article
      Accés obert
      The structural features of a tripeptide constituted by two different non-coded amino acids, 3,4-dihydroxy-L-phenylalanine (L-DOPA) and 4-fluoro-Phenylalanine, (Phe(4F)), have been investigated by means of classical mechanics ...