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Ara es mostren els items 21-40 de 64

    • Free-standing, flexible nanofeatured polymeric films prepared by spin-coating and anodic polymerization as electrodes for supercapacitors 

      Ruano Torres, Guillem; Molina García, Brenda Guadalupe; Torras Costa, Juan; Alemán Llansó, Carlos (2021-07-02)
      Article
      Accés obert
      Flexible and self-standing multilayered films made of nanoperforated poly(lactic acid) (PLA) layers separated by anodically polymerized poly(3,4-ethylenedioxythiophene) (PEDOT) conducting layers have been prepared and used ...

    • Hydrogels for flexible and compressible free standing cellulose supercapacitors 

      Saborío González, Maricruz; Svelic, Petra; Casanovas Salas, Jordi; Ruano Torres, Guillem; Pérez Madrigal, María del Mar; Franco García, María Lourdes; Torras Costa, Juan; Estrany Coda, Francesc; Alemán Llansó, Carlos (Elsevier, 2019-09-01)
      Article
      Accés obert
      Cellulose-based supercapacitors display important advantages in comparison with devices fabricated with other materials, regarding environmental friendliness, flexibility, cost and versatility. Recent progress in the field ...

    • IgG1-b12-HIV-gp120 interface in solution: a computational study 

      Martí Ballesté, Dídac; Alemán Llansó, Carlos; Ainsley, Jon; Ahumada Heredero, Óscar; Torras Costa, Juan (2021-12-31)
      Article
      Accés obert
      The use of broadly neutralizing antibodies against human immunodeficiency virus type 1 (HIV-1) has been shown to be a promising therapeutic modality in the prevention of HIV infection. Understanding the b12–gp120 binding ...

    • In silico antibody engineering for SARS-CoV-2 detection 

      Martí Ballesté, Dídac; Martin Martinez, Eduard; Torras Costa, Juan; Bertran Cànovas, Òscar; Turón Dols, Pau; Alemán Llansó, Carlos (Elsevier, 2021-01-01)
      Article
      Accés obert
      Engineered immunoglobulin-G molecules (IgGs) are of wide interest for the development of detection elements in protein-based biosensors with clinical applications. The strategy usually employed for the de novo design of ...

    • In silico study of substrate chemistry effect on the tethering of engineered antibodies for SARS-CoV-2 detection: amorphous silica vs gold 

      Martí Ballesté, Dídac; Martin Martinez, Eduard; Torras Costa, Juan; Bertran Cànovas, Òscar; Turon, Pau; Alemán Llansó, Carlos (Elsevier, 2022-05)
      Article
      Accés obert
      The influence of the properties of different solid substrates on the tethering of two antibodies, IgG1-CR3022 and IgG1-S309, which were specifically engineered for the detection of SARS-CoV-2, has been examined at the ...

    • Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system 

      Bertran Cànovas, Òscar; Trickey, Samuel; Torras Costa, Juan (2010-11-15)
      Article
      Accés obert
      The PUPIL system is a combination of software and protocols for the systematic linkage and interoperation of molecular dynamics and quantum mechanics codes to perform QM/MD (sometimes called QM/MM) calculations. The ...

    • 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 ...

    • Ion-ion repulsions and charge-shielding effects dominate the permeation mechanism through the OmpF porin channel 

      Ahumada, Juan Carlos; Alemán Llansó, Carlos; Soto Delgado, Jorge; Torras Costa, Juan (American Chemical Society (ACS), 2019-01-01)
      Article
      Accés obert

    • Key building block of photoresponsive biomimetic systems 

      Revilla López, Guillermo; Laurent,, Adele D.; Perpete, Eric A.; Jacquemin, Denis; Torras Costa, Juan; Assfeld, Xavier; Alemán Llansó, Carlos (2011-02-10)
      Article
      Accés restringit per política de l'editorial
      The conformational, electrical, and optical intrinsic properties of L-phenylazophenylalanine (L-PAP), a nonproteinogenic photoresponsive amino acid used to modulate the binding affinity and activity of peptides and ...

    • Massive quantum regions for simulations on bio-nanomaterials: synthetic ferritin nanocages 

      Torras Costa, Juan; Alemán Llansó, Carlos (2018-02-01)
      Article
      Accés obert
      QM/MM molecular dynamics simulations on the 4His-DC* protein cage have been performed using multiple active zones (up to 86 quantum regions). The regulation and nanocage stability exerted by the divalent transitionmetal ...

    • Mechanistic insights into the reaction of chlorination of tryptophan catalyzed by tryptophan 7-halogenase 

      Karabencheva Christova, Tatyana G.; Torras Costa, Juan; Mulholland, Adrian J.; Lodola, Alessio; Christov, Christo Z. (Macmillan Publishers, 2017-12-12)
      Article
      Accés obert
      Tryptophan 7-halogenase catalyzes chlorination of free tryptophan to 7-chlorotryptophan, which is the first step in the antibiotic pyrrolnitrin biosynthesis. Many biologically and pharmaceutically active natural products ...

    • Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene 

      Bertran Cànovas, Òscar; Torras Costa, Juan; Alemán Llansó, Carlos (2010-06-03)
      Article
      Accés restringit per política de l'editorial
      A comprehensive theoretical study about the structural and electronic molecular properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl)phenyl)thiophene] and its model oligomers has been ...

    • Molecular dynamics study on the Apo- and Holo-forms of 5-lipoxygenase 

      Torras Costa, Juan; Maccarrone, Mauro; Enrico, Dainese (2017-09-07)
      Article
      Accés obert
      Lipoxygenases (LOXs) are nonheme iron-containing enzymes catalyzing the dioxygenation of polyunsaturated fatty acids. LOX catalytic activity depends on the presence of iron in the active site and the iron removal is also ...

    • Multiple active zones in hybrid QM/MM molecular dynamics simulations for large biomolecular systems 

      Torras Costa, Juan (2015-03-10)
      Article
      Accés obert
      A new QM/MM molecular dynamics approach that can deal with the dynamics of large real systems involving several simultaneous active zones is presented. Multiple, unconnected but interacting quantum regions are treated ...

    • Multiscale treatment for the molecular mechanism of a diels-alder reaction in solution: A QM/MM-MD study 

      Soto Delgado, Jorge; Tapia Apati, Ricardo; Torras Costa, Juan (2016-10-01)
      Article
      Accés restringit per política de l'editorial
      Thermodynamics and the solvent role in the acceleration of the Diels–Alder reaction between cyclopentadiene (CPD) and methyl vinyl ketone (MVK) have been revisited. In this work we use an ab initio hybrid QM/MM-MD scheme ...

    • 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 ...

    • On the modeling of aggregates of an optically active regioregular polythiophene 

      Torras Costa, Juan; Sanchez Navas, Cristina; Bertran Cànovas, Òscar; Alemán Llansó, Carlos (2012-02-14)
      Article
      Accés obert
      The conformational properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl) phenyl) thiophene] (PEOPT) were explored by molecular dynamics on a single chain using several solvents of increasing ...

    • 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. ...

    • PLA-PEG-Cholesterol biomimetic membrane for electrochemical sensing of antioxidants 

      Madhani Mohammed Sadhakathullah, Ahammed Hussain; Paulo Mirasol, Sofia; Molina García, Brenda Guadalupe; Torras Costa, Juan; Armelín Diggroc, Elaine Aparecida (2024-02)
      Article
      Accés obert
      Polymeric membranes exhibit unique and modulate transport properties when they are properly functionalised, which make them ideal for ions transport, molecules separation and molecules interactions. The present work proposes ...