Ara es mostren els items 31-50 de 64

    • 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 ...
    • Poly(2-thiophene-3-yl-malonic acid), a Polythiophene with Two Carboxylic Acids Per Repeating Unit 

      Bertran Cànovas, Òscar; Armelín Diggroc, Elaine Aparecida; Estrany Coda, Francesc; Gomes, Alex; Torras Costa, Juan; Alemán Llansó, Carlos (2010-04-22)
      Article
      Accés restringit per política de l'editorial
      A new substituted polythiophene derivative bearing malonic acid, poly(2-thiophen-3-yl-malonic acid), has been prepared and characterized using a strategy that combines both experimental and theoretical methodologies. The ...
    • Poly(aspartic acid) biohydrogel as the base of a new hybrid conducting material 

      Fontana Escartín, Adrián; Ruano Torres, Guillem; Silva, Fiorella M.; Estrany Coda, Francesc; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos; Torras Costa, Juan (2021-12-06)
      Article
      Accés obert
      In the present study, a composite made of conducting polymer, poly(3,4-ethylenedioxythiophene) (PEDOT), and a biodegradable hydrogel of poly(aspartic acid) (PASP) were electrochemically interpenetrated with poly(hydroxym ...
    • Polyaniline emeraldine salt in the amorphous solid state: polaron versus bipolaron 

      Canales Gabriel, Manel; Torras Costa, Juan; Fabregat Jové, Georgina; Meneguzzi, Alvaro; Alemán Llansó, Carlos (2014-09-19)
      Article
      Accés restringit per política de l'editorial
      The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the amorphous solid state have been simulated using classical molecular dynamics (MD) and hybrid quantum mechanical/molecular mechanical-molecular ...
    • Polythiophene-g-poly(ethylene glycol) graft copolymers for electroactive scaffolds 

      Bendrea, Anca Dana; Fabregat Jové, Georgina; Torras Costa, Juan; Maione, Silvana; Cianga, Ioan; Valle Mendoza, Luis Javier del; Cianga, Luminita; Alemán Llansó, Carlos (Royal Society of Chemistry, 2013)
      Article
      Accés obert
      The properties, microscopic organization and behavior as the cellular matrix of an all-conjugated polythiophene backbone (PTh) and well-de fi ned poly(ethylene glycol) (PEG) grafted chains have been investigated using ...
    • PUPIL: a software integration system for multi-scale QM/MM-MD simulations and its application to biomolecular systems 

      Torras Costa, Juan; Roberts, Benjamin P.; Seabra, Gustavo M.; Trickey, Samuel B. (2015-07-04)
      Article
      Accés obert
      PUPIL (Program for User Package Interfacing and Linking) implements a distinctive multi-scale approach to hybrid quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations. Originally developed to ...
    • 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
    • Recent advances in poly(N-isopropylacrylamide) hydrogels and derivatives as promising materials for biomedical and engineering emerging applications 

      Lanzalaco, Sonia; Mingot Béjar, Julia; Torras Costa, Juan; Alemán Llansó, Carlos; Armelín Diggroc, Elaine Aparecida (2023-02-23)
      Article
      Accés obert
      Temperature-sensitive (thermosensitive) hydrogels, which are part of the family of stimulus-sensitive hydrogels, consist of water-filled polymer networks that display a temperature-dependent degree of swelling. Thermosensitive ...
    • Recent progress in biomedical sensors based on conducting polymer hydrogels 

      Gamboa Rivera, Jillian Tricia; Paulo Mirasol, Sofia; Estrany Coda, Francesc; Torras Costa, Juan (American Chemical Society, 2023-04-28)
      Article
      Accés obert
      Biosensors are increasingly taking a more active role in health science. The current needs for the constant monitoring of biomedical signals, as well as the growing spending on public health, make it necessary to search ...
    • Recent progress on biodegradable tissue engineering scaffolds prepared by thermally-induced phase separation (TIPS) 

      Zeinali, Reza; Valle Mendoza, Luis Javier del; Torras Costa, Juan; Puiggalí Bellalta, Jordi (2021-03-28)
      Article
      Accés obert
      Porous biodegradable scaffolds provide a physical substrate for cells allowing them to attach, proliferate and guide the formation of new tissues. A variety of techniques have been developed to fabricate tissue engineering ...
    • Reviewing Extrapolation Procedures of the Electronic Properties on the p-Conjugated Polymer Limit 

      Torras Costa, Juan; Casanovas, Jordi; Alemán Llansó, Carlos (2012-06-19)
      Article
      Accés restringit per acord de confidencialitat
      In this article, the extrapolation procedures of π−π* electronic transition energy on π-conjugated oligomers are reexamined. Different models, including the simplest coupled oscillator, the free electron, the Hückel ...