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    • Imagen en miniatura

      1H nuclear spin relaxation of liquid water from molecular dynamics simulationsRestricted access - publisher's policy 

      Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira (2015-01-13)
      Artículo
      Acceso restringido por política de la editorial
      We have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution ...
    • Imagen en miniatura

      A well-tempered metadynamics study on free energy landscapes of melatonin bound to DMPC-cholesterol bilayersRestricted access - publisher's policy 

      Lu, Huixia; Martí Rabassa, Jordi (2019)
      Texto en actas de congreso
      Acceso restringido por política de la editorial
      Small molecules, such as melatonin (MEL, C 13 H 16 N 2 O 2 ),are essential compo- nents in biological environments. MEL’s main applications are: (1) helping to control brain function; (2) immunotherapeutic potential in ...
    • Imagen en miniatura

      Aqueous electrolytes confined within functionalized silica nanoporesOpen Access 

      Videla, Pablo; Sala Viñas, Jonàs; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, Daniel (2011-09-09)
      Artículo
      Acceso abierto
      Molecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica nanopores in contact with a “bulk-like” reservoir. Two types of ...
    • Imagen en miniatura

      Atomic data mining numerical methods, source code SQlite with PythonRestricted access - publisher's policy 

      Khwaldeh, Ali; Tahat, Amani; Martí Rabassa, Jordi; Tahat, Mofleh (2013-02-27)
      Artículo
      Acceso restringido por política de la editorial
      This paper introduces a recently published Python data mining book (chapters, topics, samples of Python source code written by its authors) to be used in data mining via world wide web and any specific database in several ...
    • Imagen en miniatura

      Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranesOpen Access 

      Huixia, Lu; Martí Rabassa, Jordi (Public Library of Science (PLOS), 2019-11-07)
      Artículo
      Acceso abierto
      The characterization of interactions between melatonin, one main ingredient of medicines regulating sleeping rhythms, and basic components of cellular plasma membranes (phospholipids, cholesterol, metal ions and water) ...
    • Imagen en miniatura

      Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranesOpen Access 

      Lu, Huixia; Martí Rabassa, Jordi (Public Library of Science (PLOS), 2019-11-07)
      Artículo
      Acceso abierto
      The characterization of interactions between melatonin, one main ingredient of medicines regulating sleeping rhythms, and basic components of cellular plasma membranes (phos- pholipids, cholesterol, metal ions and water) ...
    • Imagen en miniatura

      Binding free energies of small-molecules in phospholipid membranes: aminoacids, serotonin and melatoninOpen Access 

      Lu, Huixia; Martí Rabassa, Jordi (2018-10-04)
      Artículo
      Acceso abierto
      Free energy barriers associated to the binding of small-molecules at phospholipid zwitterionic membranes have been computed at 323 K for a variety of species: tryptophan, histidine, tyrosine, serotonin and melatonin ...
    • Imagen en miniatura

      Binding free energies of small-molecules in phospholipid membranes: Aminoacids, serotonin and melatoninOpen Access 

      Lu, Huixia; Martí Rabassa, Jordi (2018-11-16)
      Artículo
      Acceso abierto
      Free energy barriers associated to the binding of small-molecules at phospholipid zwitterionic membranes have been computed at 323 K for a variety of species: tryptophan, histidine, tyrosine, serotonin and melatonin ...
    • Imagen en miniatura

      Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranesOpen Access 

      Lu, Huixia; Martí Rabassa, Jordi (Nature, 2020-06-08)
      Artículo
      Acceso abierto
      Free energy calculations are essential to unveil mechanisms at the atomic scale such as binding of small solutes and their translocation across cell membranes, eventually producing cellular absorption. Melatonin regulates ...
    • Imagen en miniatura

      Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulationsRestricted access - publisher's policy 

      Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Masia, Marco (2013-09-17)
      Artículo
      Acceso restringido por política de la editorial
      In this article, the interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy Molecular Dynamics calculations. This system represents a good model ...
    • Imagen en miniatura

      Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranesOpen Access 

      Yang, Jing; Calero Borrallo, Carles; Martí Rabassa, Jordi (2014-03-10)
      Artículo
      Acceso abierto
      Microscopic structure and dynamics of water and lipids in a fully hydrated dimyristoylphosphatidylcholine phospholipid lipid bilayer membrane in the liquid-crystalline phase have been analyzed with all-atom molecular ...
    • Imagen en miniatura

      Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous icesOpen Access 

      Tahat, Amani; Martí Rabassa, Jordi (2014-05-19)
      Artículo
      Acceso abierto
      The microscopic dynamics of an excess proton in water and in low-density amorphous ices has been studied by means of a series of molecular dynamics simulations. Interaction of water with the proton species was modelled ...
    • Imagen en miniatura

      Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranesOpen Access 

      Lu, Huixia; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2018-10-28)
      Artículo
      Acceso abierto
      The characterization of the microscopical forces between the essential a-amino-acid tryptophan, pre- cursor of the neurotransmitter serotonin and of the hormone melatonin, and the basic components of cell membranes and ...
    • Imagen en miniatura

      Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranesOpen Access 

      Lu, Huixia; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2018-10-25)
      Artículo
      Acceso abierto
      The characterization of the microscopical forces between the essential a-amino-acid tryptophan, precursor of the neurotransmitter serotonin and of the hormone melatonin, and the basic components of cell membranes and their ...
    • Imagen en miniatura

      Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable modelRestricted access - publisher's policy 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2010-06-03)
      Artículo
      Acceso restringido por política de la editorial
      The study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model ...
    • Imagen en miniatura

      Efficient recursive Adams–Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentialsOpen Access 

      Martí Rabassa, Jordi; Díaz, Bernat (2020-09-09)
      Artículo
      Acceso abierto
      A recursive multistep Adams–Bashforth method applied to the Molecular Dynamics simulations of N-body systems interacting through pairwise force fields is introduced and analysed. Equations of motion are obtained using a ...
    • Imagen en miniatura

      Excess protons in mesoscopic water-acetone nanoclustersOpen Access 

      Semino, Rocío; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, Daniel (2012-11-19)
      Artículo
      Acceso abierto
      We carried out molecular dynamics simulation experiments to examine equilibrium and dynamical characteristics of the solvation of excess protons in mesoscopic, [m:n] binary polar clusters comprising m = 50 water molecules ...
    • Imagen en miniatura

      Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrinsRestricted access - publisher's policy 

      RODRIGUEZ, J; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, D (2008-07)
      Artículo
      Acceso restringido por política de la editorial
      We report molecular dynamics simulation results of equilibrium and dynamical characteristics pertaining to the solvation of the dye coumarin 153 (C153) trapped within hydrophobic cavities of di- and trimethylated ß-cyclodextrins ...
    • Imagen en miniatura

      Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force fieldRestricted access - publisher's policy 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi; Spangberg, Daniel; Masia, Marco (2012-02-02)
      Artículo
      Acceso restringido por política de la editorial
      In the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows ...
    • Imagen en miniatura

      FONAMENTS FISICS DE L'ENGINYERIA 2 (Examen 2n Quadr.)Restricted access to the UPC academic community 

      Martí Rabassa, Jordi (Universitat Politècnica de Catalunya, 1996-04-25)
      Examen
      Acceso restringido a la comunidad UPC

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