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1 to 50 of 142 results
 
  • Synergistic computational-experimental approach to improve ionene polymer-based functional hydrogels

     Bachl, Jürgen; Zanuy Gomara, David; Lopez Perez, Daniel Ernesto; Revilla Lopez, Guillermo; Cativiela, Carlos; Aleman Llanso, Carlos Enrique; Diaz Diaz, David
    Advanced functional materials
    Vol. 24, num. 31, p. 4893-4904
    DOI: 10.1002/adfm.201304230
    Date of publication: 2014-08-20
    Journal article
  • A single-residue substitution inhibits fibrillization of Ala-based pentapeptides. A spectroscopic and molecular dynamics investigation  Open access

     Caruso, M.; Gatto, Emanuela; Placidi, E.; Venanzi, Mariano; Ballano Ballano, María Gema; Formaggio, Fernando; Toniolo, Claudio; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    Soft matter
    Vol. 10, num. 15, p. 2508-2519
    DOI: 10.1039/c3sm52831f
    Date of publication: 2014-01-01
    Journal article
    Access to the full text
  • Resolving the subnanometric structure of ultrathin films of poly(3,4-ethylenedioxythiophene) on steel surfaces: A molecular modeling approach  Open access

     Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    Soft matter
    Vol. 9, num. 48, p. 11634-11644
    DOI: 10.1039/c3sm52477a
    Date of publication: 2013-12-28
    Journal article
    Access to the full text
  • Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases

     Zanuy Gomara, David; Teixeira Dias, Fábio; Del Valle Mendoza, Luis Javier; Poater, Jordi; Solà, Miquel; Aleman Llanso, Carlos Enrique
    RSC Advances
    Vol. 3, num. 8, p. 2639-2649
    DOI: 10.1039/c2ra22640e
    Date of publication: 2013-02-28
    Journal article
  • 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.; Aleman Llanso, Carlos Enrique; Haspel, Nurit
    Journal of structural biology
    Vol. 182, num. 2, p. 78-86
    DOI: 10.1016/j.jsb.2013.02.006
    Date of publication: 2013-02-24
    Journal article
  • Conformational aspects and molecular dynamics simulations of peptide hybrid materials

     Aleman Llanso, Carlos Enrique; Bertran Cànovas, Oscar; Jubany Casanovas, Jorge; Revilla López, Guillem; Torras Costa, Juan; Zanuy Gomara, David
    DOI: 10.1002/9781118592403.ch3
    Date of publication: 2013-01-01
    Book chapter
    Image
  • Atomistic organization and characterization of tube-like assemblies comprising peptide-polymer conjugates: computer simulation studies  Open access

     Bertran Cànovas, Oscar; Curcó Cantarell, David; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    FARADAY DISCUSSIONS
    Vol. 166, p. 59-82
    DOI: 10.1039/c3fd00079f
    Date of publication: 2013
    Journal article
    Access to the full text
  • Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing

     Zanuy Gomara, David; Sayago García, Francisco Javier; Revilla Lopez, Guillermo; Ballano Ballano, María Gema; Agemy, Lilach; Kotamraju, Venkata Ramana; Jimenez Sanz, Ana Isabel; Cativiela, Carlos; Nussinov, Ruth; Sawvel, April M.; Ruoslahti, Erkki; Stucky, Galen; Aleman Llanso, Carlos Enrique
    Journal of computer-aided molecular design
    Vol. 27, num. 1, p. 31-43
    DOI: 10.1007/s10822-012-9623-5
    Date of publication: 2013-01
    Journal article
  • POLIMEROS CONDUCTORES Y SUS DERIVADOS HIBRIDOS CON APLICACIONES AVANZADAS

     Estrany Coda, Francisco; Armelin Diggroc, Elaine; Zanuy Gomara, David; Iribarren Laco, Jose Ignacio; Sanchez Jimenez, Margarita; Torras Costa, Juan; Bertran Cànovas, Oscar; Aleman Llanso, Carlos Enrique
    Competitive project
  • Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases

     Zanuy Gomara, David; da Cruz Teixeira Dias, Bruno José; Del Valle Mendoza, Luis Javier; Poater, Jordi; Solà, Miquel; Aleman Llanso, Carlos Enrique
    RSC Advances
    Vol. 3, num. 8, p. 2639-2649
    DOI: 10.1039/c2ra22640e
    Date of publication: 2012-12-17
    Journal article
  • Conformational Exploration of Two Peptides and Their Hybrid Polymer Conjugates: Potentialities As Self-Aggregating Materials

     Haspel, Nurit; Laurent, Adele D.; Zanuy Gomara, David; Nussinov, Ruth; Aleman Llanso, Carlos Enrique; Puiggali Bellalta, Jorge; Revilla Lopez, Guillermo
    Journal of physical chemistry B
    Vol. 116, num. 48, p. 13941-13952
    DOI: 10.1021/jp3043363
    Date of publication: 2012-12-06
    Journal article
  • Intermolecular interactions in electron transfer through stretched helical peptides

     Lopez Perez, Daniel Ernesto; Revilla Lopez, Guillermo; Jacquemin, Denis; Zanuy Gomara, David; Palys, B.; Sek, S.; Aleman Llanso, Carlos Enrique
    Physical chemistry chemical physics
    Vol. 14, num. 29, p. 10332-10344
    DOI: 10.1039/c2cp40761b
    Date of publication: 2012-08-07
    Journal article
  • Response of crown ether functionalized polythiophenes to alkaline ions  Open access

     Zanuy Gomara, David; Preat, Julien; Perpete, Eric; Aleman Llanso, Carlos Enrique
    Journal of physical chemistry B
    Vol. 116, num. 15, p. 4575-4583
    DOI: 10.1021/jp209959a
    Date of publication: 2012-04-19
    Journal article
    Access to the full text
  • 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.; Aleman Llanso, Carlos Enrique
    Journal of physical chemistry B
    Vol. 115, num. 28, p. 8937-8946
    DOI: 10.1021/jp2031187
    Date of publication: 2011-07-21
    Journal article
  • Integrating the intrinsic conformational preferences of noncoded alpha-amino acids modified at the peptide bond into the Noncoded Amino acids Database

     Revilla Lopez, Guillermo; Rodriguez Ropero, Francisco; Curcó Cantarell, David; Torras Costa, Juan; Calaza, Maria Isabel; Zanuy Gomara, David; Jimenez Sanz, Ana Isabel; Cativiela, Carlos; Nussinov, Ruth; Aleman Llanso, Carlos Enrique
    Proteins
    Vol. 79, num. 6, p. 1841-1852
    DOI: 10.1002/prot.23009
    Date of publication: 2011-06
    Journal article
  • Binding of cationic conjugated polymers to DNA: Atomistic simulations of adducts involving the Dickerson's dodecamer

     Preat, Julien; Zanuy Gomara, David; Perpete, Eric; Aleman Llanso, Carlos Enrique
    Biomacromolecules
    Vol. 12, num. 4, p. 1298-1304
    DOI: 10.1021/bm200022n
    Date of publication: 2011-04
    Journal article
  • 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; Aleman Llanso, Carlos Enrique
    Biochemistry
    Vol. 50, num. 10, p. 1755-1762
    DOI: 10.1021/bi101662j
    Date of publication: 2011-03-15
    Journal article
  • New hybrid biomaterial based on peptide-polyester: structure, properties and potential uses

     Revilla Lopez, Guillermo; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique; Lopez Perez, Daniel Ernesto
    Hybrid Materials
    Presentation's date: 2011-03-08
    Presentation of work at congresses
  • A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: application to peptides

     Curcó Cantarell, David; Zanuy Gomara, David; Nussinov, Ruth; Aleman Llanso, Carlos Enrique
    Journal of computational chemistry
    Vol. 32, num. 4, p. 607-619
    DOI: 10.1002/jcc.21647
    Date of publication: 2011-03
    Journal article
  • A theoretical approach to the engineering of bioinspired systems: Design, applications & information management  Open access  awarded activity

     Revilla Lopez, Guillermo
    Department of Chemical Engineering, Universitat Politècnica de Catalunya
    Theses
  • Atomistic modeling of peptides bound to a chemically active surface: Conformational implications

     Curcó Cantarell, David; Revilla Lopez, Guillermo; Aleman Llanso, Carlos Enrique; Zanuy Gomara, David
    Journal of peptide science
    Vol. 17, num. 2, p. 132-138
    DOI: 10.1002/psc.1321
    Date of publication: 2011-02
    Journal article
  • Exploring the energy landscape of a molecular engineered analog of a tumor-homing peptide

     Revilla Lopez, Guillermo; Torras Costa, Juan; Nussinov, Ruth; Aleman Llanso, Carlos Enrique; Zanuy Gomara, David
    Physical chemistry chemical physics
    Vol. 13, num. 21, p. 9986-9994
    DOI: 10.1039/c0cp02572k
    Date of publication: 2011
    Journal article
  • Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine

     da Cruz Teixeira Dias, Bruno José; Zanuy Gomara, David; Poater, Jordi; Solà, Miquel; Estrany Coda, Francisco; Del Valle Mendoza, Luis Javier; Aleman Llanso, Carlos Enrique
    Soft matter
    Vol. 7, num. 21, p. 9922-9932
    DOI: 10.1039/c1sm05856h
    Date of publication: 2011
    Journal article
  • Nanoparticle-induced vascular blockade in human prostate cancer

     Agemy, Lilach; Sugahara, Kazuki N.; Kotamraju, Venkata Ramana; Gujraty, Kunal; Girard, Olivier M.; Kono, Yuko; Mattrey, Robert F; Park,, Ji-Ho; Sailor, Michael J.; Jimenez Sanz, Ana Isabel; Cativiela, Carlos; Zanuy Gomara, David; Sayago García, Francisco Javier; Aleman Llanso, Carlos Enrique; Nussinov, Ruth; Ruoslahti, Erkki
    Blood
    Vol. 15, num. 116, p. 2847-2856
    DOI: 10.1182/blood-2010-03-274258
    Date of publication: 2010-09-14
    Journal article
  • Microscopic details of the sensing ability of 15-crown-5-ether functionalized poly(bithiophene)

     Casanovas Salas, Jordi; Rodriguez Ropero, Francisco; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    Polymer
    Vol. 51, num. 18, p. 4267-4272
    DOI: 10.1016/j.polymer.2010.06.062
    Date of publication: 2010-08-19
    Journal article
  • Self-Assembly of a Designed Amyloid Peptide Containing the Functional Thienylalanine Unit

     Hamley, I. W.; Brown, Gordon D.A.; Castelletto, V.; Cheng, G.; Venanzi, Mariano; Caruso, M.; Placidi, E.; Aleman Llanso, Carlos Enrique; Revilla Lopez, Guillermo; Zanuy Gomara, David
    Journal of physical chemistry B
    Vol. 114, num. 32, p. 10674-10683
    DOI: 10.1021/jp105508g
    Date of publication: 2010-08-19
    Journal article
  • Modeling of peptides tethered to rigid surfaces

     Curcó Cantarell, David; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    European Material Research Society Meeting
    Presentation's date: 2010-06-07
    Presentation of work at congresses
  • Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s

     Preat, Julien; Rodriguez Ropero, Francisco; Torras Costa, Juan; Bertran Cànovas, Oscar; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    Journal of computational chemistry
    Vol. 31, num. 8, p. 1741-1751
    DOI: 10.1002/jcc.21463
    Date of publication: 2010-06
    Journal article
  • Influence of the doping level on the interactions between poly(3,4-ethylenedioxythiophene) and plasmid DNA

     da Cruz Teixeira Dias, Bruno José; Zanuy Gomara, David; Del Valle Mendoza, Luis Javier; Estrany Coda, Francisco; Armelin Diggroc, Elaine; Aleman Llanso, Carlos Enrique
    Macromolecular chemistry and physics
    Vol. 211, num. 10, p. 1117-1126
    DOI: 10.1002/macp.200900599
    Date of publication: 2010-05-17
    Journal article
  • NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids  Open access

     Revilla Lopez, Guillermo; Torras Costa, Juan; Curcó Cantarell, David; Casanovas Salas, Jordi; Calaza, Maria Isabel; Zanuy Gomara, David; Jimenez Sanz, Ana Isabel; Cativiela, Carlos; Nussinov, Ruth; Grodzinski, Piotr; Aleman Llanso, Carlos Enrique
    Journal of physical chemistry B
    Vol. 114, num. 21, p. 7413-7422
    DOI: 10.1021/jp102092m
    Date of publication: 2010-05-10
    Journal article
    Access to the full text
  • On the pi-stacking of oxidized thiophene oligomers

     Rodriguez Ropero, Francisco; Casanovas Salas, Jordi; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    Chemical physics letters
    Vol. 488, num. 4-6, p. 177-181
    DOI: 10.1016/j.cplett.2010.01.074
    Date of publication: 2010-03
    Journal article
  • Electronic characterization of all-thiophene conducting dendrimers: molecules and assemblies

     Rodriguez Ropero, Francisco; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    Polymer
    Vol. 51, num. 1, p. 308-315
    DOI: 10.1016/j.polymer.2009.11.007
    Date of publication: 2010-01
    Journal article
  • From Poly(3,4-ethylenedioxythiophene) to Poly(3,4-phenylenedioxythiophene): Impact of the Substitution of the Ethylene Bridge by the Phenyl Ring on the Molecular Properties

     Carrión Fajardo, Sergio; Rodriguez Ropero, Francisco; Aradilla Zapata, David; Zanuy Gomara, David; Casanovas Salas, Jordi; Aleman Llanso, Carlos Enrique
    Journal of physical chemistry B
    Vol. 114, num. 10, p. 3494-3499
    DOI: 10.1021/jp9112574
    Date of publication: 2010
    Journal article
  • Conformational Profile of a Proline-Arginine Hybrid

     Revilla Lopez, Guillermo; Jimenez Sanz, Ana Isabel; Cativiela, Carlos; Nussinov, Ruth; Aleman Llanso, Carlos Enrique; Zanuy Gomara, David
    Journal of chemical information and modeling
    Vol. 50, num. 10, p. 1781-1789
    DOI: 10.1021/ci100135f
    Date of publication: 2010
    Journal article
  • APLICACIONES DE LOS POLÍMEROS CONDUCTORES EN INGENIERÍA Y BIOTECNOLOGÍA

     Bertran Cànovas, Oscar; Torras Costa, Juan; Estrany Coda, Francisco; Armelin Diggroc, Elaine; Iribarren Laco, Jose Ignacio; Liesa Mestres, Francisco; Zanuy Gomara, David; Revilla Lopez, Guillermo; Canales Gabriel, Manel; Perez Madrigal, Maria Del Mar; Borras Cristofol, Nuria; Cordova Mateo, Ester; Aradilla Zapata, David; Lopez Perez, Daniel Ernesto; Fabregat Jove, Georgina; Aleman Llanso, Carlos Enrique
    Competitive project
  • Appication of molecular simulation techniques to the design of nanosystems  Open access  awarded activity

     Rodriguez Ropero, Francisco
    Department of Chemical Engineering, Universitat Politècnica de Catalunya
    Theses
  • In silico improvement of a tumor homing peptide using a conformationally restricted arginine analogue

     Revilla Lopez, Guillermo; Zanuy Gomara, David; Torras Costa, Juan; Nussinov, Ruth
    Peptide Engineering Meeting
    Presentation's date: 2009-10-26
    Presentation of work at congresses
  • INNOVACIO, MODELITZACIÓ I ENGINYERIA EN BIOMATERIALES (IMEM)

     Liesa Mestres, Francisco; Torras Costa, Juan; Bertran Cànovas, Oscar; Estrany Coda, Francisco; Zanuy Gomara, David; Armelin Diggroc, Elaine; Iribarren Laco, Jose Ignacio; Revilla Lopez, Guillermo; Fabregat Jove, Georgina; Lopez Perez, Daniel Ernesto; Aradilla Zapata, David; Cordova Mateo, Ester; Perez Madrigal, Maria Del Mar; Borras Cristofol, Nuria; Aleman Llanso, Carlos Enrique
    Competitive project
  • Descripción microscópica de sensores basados en politiofenos funcionalizados con macrociclos complejos

     Aleman Llanso, Carlos Enrique; Casanovas Salas, Jordi; Preat, Julien; Rodriguez Ropero, Francisco; Torras Costa, Juan; Zanuy Gomara, David
    Reunión del Grupo Especializado de Polímeros
    p. 150
    Presentation's date: 2009-09-20
    Presentation of work at congresses
  • Study of specific interactions in complexes formed by polythiophene derivatives and plasmid DNA

     da Cruz Teixeira Dias, Bruno José; Del Valle Mendoza, Luis Javier; Zanuy Gomara, David; Estrany Coda, Francisco; Armelin Diggroc, Elaine; Aleman Llanso, Carlos Enrique
    Reunión del Grupo Especializado de Polímeros
    p. 151
    Presentation's date: 2009-09-20
    Presentation of work at congresses
  • Modeling an Electronic Conductor Based on Natural Peptide Sequences

     Rodriguez Ropero, Francisco; Zanuy Gomara, David; Assfeld, X; Aleman Llanso, Carlos Enrique
    Biomacromolecules
    Vol. 10, num. 8, p. 2338-2343
    Date of publication: 2009-08
    Journal article
  • Identification of specific interactions in complexes formed by DNA and conducting polymers

     Aleman Llanso, Carlos Enrique; Zanuy Gomara, David; Preat, Julien; Estrany Coda, Francisco; Armelin Diggroc, Elaine; Casanovas Salas, Jordi; Del Valle Mendoza, Luis Javier
    Theoretical Chemistry: Modeling Reactivity from Gas Phase to Biomolecules and Solids
    p. 3
    Presentation's date: 2009-06-29
    Presentation of work at congresses
  • Modeling a nanowire based on natural peptide sequences

     Rodriguez Ropero, Francisco; Zanuy Gomara, David; Assfeld, Xavier; Aleman Llanso, Carlos Enrique
    Theoretical Chemistry: Modeling Reactivity from Gas Phase to Biomolecules and Solids
    p. 77
    Presentation's date: 2009-06-29
    Presentation of work at congresses
  • Microscopic description of the sensing abilities of functionalized polythiophenes

     Preat, Julien; Rodriguez Ropero, Francisco; Zanuy Gomara, David; Torras Costa, Juan; Armelin Diggroc, Elaine; Aleman Llanso, Carlos Enrique
    International Symposium Frontiers in Polymer Science
    Presentation's date: 2009-06-07
    Presentation of work at congresses
  • In Silico Molecular Engineering for a Targeted Replacement in a Tumor-Homing Peptide

     Zanuy Gomara, David; Flores-Ortega, A; Jimenez, AI; Calaza, MI; Cativiela, Carlos; Nussinov, Ruth; Ruoslahti, Erkki; Aleman Llanso, Carlos Enrique
    Journal of physical chemistry B
    Vol. 113, num. 22, p. 7879-7889
    Date of publication: 2009-06
    Journal article
  • Sensing Mechanism of Calix[4]arene-Substituted Poly(thiophene) Ion Receptor: Effects of the Selectivity on the Molecular Rigidity

     Rodriguez Ropero, Francisco; Preat, J; Zanuy Gomara, David; Torras Costa, Juan; Aleman Llanso, Carlos Enrique
    Journal of physical chemistry B
    Vol. 113, num. 24, p. 8284-8287
    Date of publication: 2009-06
    Journal article
  • A comprehensive study of the interactions between DNA and poly(3,4-ethylenedioxythiophene)

     Aleman Llanso, Carlos Enrique; da Cruz Teixeira Dias, Bruno José; Zanuy Gomara, David; Estrany Coda, Francisco; Armelin Diggroc, Elaine; Del Valle Mendoza, Luis Javier
    Polymer
    Vol. 50, num. 8, p. 1965-1974
    Date of publication: 2009-04
    Journal article
  • Sensing Abilities of Crown Ether Functionalized Polythiophenes

     Casanovas Salas, Jordi; Preat, J; Zanuy Gomara, David; Aleman Llanso, Carlos Enrique
    Chemistry: a european journal
    Vol. 15, num. 18, p. 4676-4684
    Date of publication: 2009-03
    Journal article
  • Non-proteogenic amino acids database

     Revilla Lopez, Guillermo; Torras Costa, Juan; Curcó Cantarell, David; Casanovas Salas, Jordi; Zanuy Gomara, David; Nussinov, Ruth; Aleman Llanso, Carlos Enrique
    49th Sanibel Symposium on atomic, molecular, biophysical, and condensed matter theory
    Presentation of work at congresses
  • Influence of the Dye Presence on the Conformational Preferences of CREKA, a Tumor Homing Linear Pentapeptide

     Zanuy Gomara, David; Curcó Cantarell, David; Nussinov, Ruth; Aleman Llanso, Carlos Enrique
    Biopolymers
    Vol. 92, num. 2, p. 83-93
    Date of publication: 2009-01
    Journal article