Exploració per autor "Martí Rabassa, Jordi"
Ara es mostren els items 48-65 de 65
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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 obertSaturated 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'editorialIn 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 obertFree 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'editorialKRas 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 obertThe 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'editorialMolecular 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 obertMolecular 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'editorialIn 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 obertMetal 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'editorialThe 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 obertWater 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 obertThe 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'editorialWe 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 obertWe 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 obertIn 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 obertWetting 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 obertThis 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 ...