Ara es mostren els items 48-65 de 65

    • Pair interactions among ternary DPPC/POPC/cholesterol mixtures in liquid-ordered and liquid-disordered phases 

      Yang, Jing; Martí Rabassa, Jordi; Calero Borrallo, Carles (2016-04-12)
      Article
      Accés obert
      Saturated phospholipids, unsaturated phospholipids, and cholesterol are essential components of cell membranes, making the understanding of their mutual interactions of great significance. We have performed microsecond ...
    • Pattern recognition and data mining software based on artificial neural networks applied to proton transfer in aqueous environments 

      Tahat, Amani; Martí Rabassa, Jordi; Khwaldeh, Ali; Tahat, Kaher (2014-02-10)
      Article
      Accés restringit per política de l'editorial
      In computational physics proton transfer phenomena could be viewed as pattern classification problems based on a set of input features allowing to classify the proton motion into two categories: transfer‘occurred’and ...
    • Potentials of mean force in acidic proton transfer reactions in constrained geometries 

      Martí Rabassa, Jordi (2016-10-17)
      Article
      Accés obert
      Free energy barriers associated with the transfer of an excess proton in water and related to the potentials of mean force in proton transfer episodes have been computed in a wide range of thermodynamic states, from ...
    • Pràctiques de Laboratori 

      Canales Gabriel, Manel; Trullàs Simó, Joaquim; Ametller Congost, Lluís; Llanta Salleras, Estanislao; Rey Oriol, Rosendo; Casulleras Ambrós, Joaquín; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Sesé Castel, Gemma; Pastor Satorras, Romualdo (Universitat Politècnica de Catalunya, 2015)
      Pràctica
      Accés obert
    • Predicting the conformational variability of oncogenic GTP-bound G12D mutated KRas-4B proteins at zwitterionic model cell membranes 

      Lu, Huixia; Martí Rabassa, Jordi (2022-02-07)
      Article
      Accés restringit per política de l'editorial
      KRas proteins are the largest family of mutated Ras isoforms, participating in a wide variety of cancers. Due to their importance, large effort is being carried out on drug development by small-molecule inhibitors. However, ...
    • Proton transfer in liquid water confined inside graphene slabs 

      Tahat, Amani; Martí Rabassa, Jordi (2015-09-09)
      Article
      Accés obert
      The microscopic structure and dynamics of an excess proton in water constrained in narrow graphene slabs between 0.7 and 3.1 nm wide has been studied by means of a series of molecular dynamics simulations. Interaction of ...
    • Protons in supercritical water: a multistate empirical valence bond study 

      Laria, D; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira (2004-02)
      Article
      Accés restringit per política de l'editorial
      Molecular dynamics simulations have been performed to analyze microscopic details related to aqueous solvation of excess protons along the supercritical T = 673 K isotherm, spanning a density interval from a typical liquid ...
    • Size effects on water adsorbed on hydrophobic probes at the nanometric scale 

      Calero Borrallo, Carles; Gordillo Bargueño, Maria Carmen; Martí Rabassa, Jordi (2013-06-03)
      Article
      Accés obert
      Molecular dynamics simulations of liquid water at ambient conditions, adsorbed at the external walls of (n,n) single-walled armchair carbon nanotubes have been performed for n = 5, 9, 12. The comparison with the case of ...
    • Software refactoring: solving the time-dependent Schrodinger equation via fast Fourier transforms and parallel programming 

      Khwaldeh, Ali; Tahat, Amani; Martí Rabassa, Jordi (2012-10-30)
      Article
      Accés restringit per política de l'editorial
      In this study a multiprocessor C++ message passing interface implementation of a new bit-reversal algorithm to numerically solve the time dependent Schrodinger equation using a spectral method based on Fourier transform ...
    • Specific ion binding at phospholipid membrane surfaces 

      Martí Rabassa, Jordi; Calero Borrallo, Carles; Bonomi, Massimiliano; Yang, Jing (2015-08-18)
      Article
      Accés obert
      Metal cations are ubiquitous components in biological environments and play an important role in regulating cellular functions and membrane properties. By applying metadynamics simulations, we have performed systematic ...
    • Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (2012-08-14)
      Article
      Accés restringit per política de l'editorial
      The underlying mechanisms of specific ion effects on structure and dynamics of aqueous solutions have been long debated. On the other hand, the role of polarization at hydrophobic interfaces when aqueous electrolytes are ...
    • Structure and dynamics of water at carbon-based interfaces 

      Martí Rabassa, Jordi; Calero, Carles; Franzese, Giancarlo (2017-03-21)
      Article
      Accés obert
      Water structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including ...
    • Structure of benzothiadiazine at zwitterionic phospholipid cell membranes 

      Hu, Zheyao; Martí Rabassa, Jordi; Lu, Huixia (American Institute of Physics (AIP), 2021-10-15)
      Article
      Accés obert
      The use of drugs derived from benzothiadiazine, which is a bicyclic heterocyclic benzene derivative, has become a widespread treatment for diseases such as hypertension (treated with diuretics such as bendroflumethiazide ...
    • Supercritical water confined in carbon nanochannels 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (11th European Meeting on Supercritical Fluids : reactions, materials and natural products processing, 2008-05-04)
      Capítol de llibre
      Accés restringit per política de l'editorial
      We report results of a series of molecular dynamics simulations of water inside a narrow graphite channel at supercritical conditions. A wide range of densities (0.08-0.66 gcm-3) at the supercritical temperature of 673 K ...
    • Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile 

      Rodriguez, Javier; Elola, M. Dolores; Martí Rabassa, Jordi; Laria, Daniel (2017-06-21)
      Article
      Accés obert
      We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene ...
    • Water on graphene surfaces 

      Gordillo Bargueño, Maria Carmen; Martí Rabassa, Jordi (Institute Of Physics Publishing Ltd, 2010-06-21)
      Article
      Accés obert
      In this paper, we summarize the main results obtained in our group about the behavior of water confined inside or close to different graphene surfaces by means of molecular dynamics simulations. These include the inside ...
    • Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride 

      Gordillo Bargueño, Maria Carmen; Martí Rabassa, Jordi (2011-07-06)
      Article
      Accés obert
      Wetting of a single hexagonal boron nitride sheet by liquid water has been investigated by molecular dynamics simulations within a temperature range between 278 and 373 K. The wetting temperature was found to be ~310 K, ...
    • WM Program manual 

      Tahat, Amani; Martí Rabassa, Jordi; Tahat, Mohammed (2014-02-26)
      Altres
      Accés obert
      This manual describes how to run the new produced GUI C++ program that so called 'WM' program. Section two describes the instructions of the program installation. Section three illustrates test runs description including ...