Exploració per autor "Martí Rabassa, Jordi"
Ara es mostren els items 41-60 de 65
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Modeling and simulation of lipid membranes
Martí Rabassa, Jordi; Calero, Carles (Multidisciplinary Digital Publishing Institute (MDPI), 2022-08-03)
Llibre
Accés obert -
Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan
Martí Rabassa, Jordi; Lu, Huixia (Elsevier, 2017-06-09)
Article
Accés obertMicroscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently ... -
Molecular Dynamics of Di-phamitoyl-phosphatidyl-choline Biomembranes in Ionic Solution: Adsorption of the Precursor Neurotransmitter Tryptophane
Lu, Huixia; Martí Rabassa, Jordi (Elsevier, 2017-06-09)
Article
Accés obertMicroscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently ... -
Molecular dynamics simulations of supercritical water confined within a carbon-slit pore
Martí Rabassa, Jordi; Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Gordillo Bargueño, Maria Carmen (2009-03)
Article
Accés obertWe report the results of a series of molecular dynamics simulations of water inside a carbon-slit pore at supercritical conditions. A range of densities corresponding from liquid 0.66 g cm−3 to gas environments 0.08 g ... -
Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels
Tahat, Amani; Martí Rabassa, Jordi (2016-05-17)
Article
Accés obertMicroscopic characteristics of an aqueous excess proton in a wide range of thermodynamic states, from low density amorphous ices (down to 100 K) to high temperature liquids under the critical point (up to 600 K), placed ... -
Nucleation of helium in liquid lithium at 843 K and high pressures
Martí Rabassa, Jordi; Mazzanti Castrillejo, Fernando Pablo; Astrakharchik, Grigori; Batet Miracle, Lluís; Portos-Amill, Laura; Pedreño, Borja (Multidisciplinary Digital Publishing Institute (MDPI), 2022-04-13)
Article
Accés obertFusion energy stands out as a promising alternative for a future decarbonised energy system. In order to be sustainable, future fusion nuclear reactors will have to produce their own tritium. In the so-called breeding ... -
Nucleation of helium in pure liquid lithium
Álvarez Galera, Edgar; Martí Rabassa, Jordi; Mazzanti Castrillejo, Fernando Pablo; Batet Miracle, Lluís (American Institute of Physics (AIP), 2023-07-14)
Article
Accés obertTritium self-sufficiency in fusion nuclear reactors will be based on the neutron capture by lithium in the so-called breeding blankets of the reactor, a nuclear reaction that will produce helium along with tritium. The low ... -
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 ...