Exploració per autor "Martí Rabassa, Jordi"
Ara es mostren els items 5-24 de 65
-
Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes
Lu, Huixia; Martí Rabassa, Jordi (Public Library of Science (PLOS), 2019-11-07)
Article
Accés obertThe 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) ... -
Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes
Huixia, Lu; Martí Rabassa, Jordi (Public Library of Science (PLOS), 2019-11-07)
Article
Accés obertThe 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) ... -
Binding free energies of small-molecules in phospholipid membranes: Aminoacids, serotonin and melatonin
Lu, Huixia; Martí Rabassa, Jordi (2018-11-16)
Article
Accés obertFree 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 ... -
Binding free energies of small-molecules in phospholipid membranes: aminoacids, serotonin and melatonin
Lu, Huixia; Martí Rabassa, Jordi (2018-10-04)
Article
Accés obertFree 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 ... -
Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranes
Lu, Huixia; Martí Rabassa, Jordi (Nature, 2020-06-08)
Article
Accés obertFree 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 ... -
Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations
Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Masia, Marco (2013-09-17)
Article
Accés restringit per política de l'editorialIn 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 ... -
Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes
Yang, Jing; Calero Borrallo, Carles; Martí Rabassa, Jordi (2014-03-10)
Article
Accés obertMicroscopic 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 ... -
Discovering and targeting dynamic drugging pockets of oncogenic proteins: the role of magnesium in conformational changes of the G12D mutated Kirsten Rat Sarcoma-guanosine diphosphate complex
Hu, Zheyao; Martí Rabassa, Jordi (2022-11-10)
Article
Accés obertKRAS-G12D mutations are the one of most frequent oncogenic drivers in human cancers. Unfortunately, no therapeutic agent directly targeting KRAS-G12D has been clinically approved yet, with such mutated species remaining ... -
Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices
Tahat, Amani; Martí Rabassa, Jordi (2014-05-19)
Article
Accés obertThe 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 ... -
Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranes
Lu, Huixia; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2018-10-28)
Article
Accés obertThe 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 ... -
Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranes
Lu, Huixia; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2018-10-25)
Article
Accés obertThe 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 ... -
Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2010-06-03)
Article
Accés restringit per política de l'editorialThe 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 ... -
Efficient recursive Adams–Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials
Martí Rabassa, Jordi; Díaz, Bernat (2020-09-09)
Article
Accés obertA 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 ... -
Excess protons in mesoscopic water-acetone nanoclusters
Semino, Rocío; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, Daniel (2012-11-19)
Article
Accés obertWe 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 ... -
Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins
RODRIGUEZ, J; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, D (2008-07)
Article
Accés restringit per política de l'editorialWe 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 ... -
Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi; Spangberg, Daniel; Masia, Marco (2012-02-02)
Article
Accés restringit per política de l'editorialIn 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 ... -
FONAMENTS FISICS DE L'ENGINYERIA 2 (Examen 2n Quadr.)
Martí Rabassa, Jordi (Universitat Politècnica de Catalunya, 1997-04-01)
Examen
Accés restringit a la comunitat UPC -
FONAMENTS FISICS DE L'ENGINYERIA 2 (Examen 2n Quadr.)
Martí Rabassa, Jordi (Universitat Politècnica de Catalunya, 1998-04-17)
Examen
Accés restringit a la comunitat UPC -
FONAMENTS FISICS DE L'ENGINYERIA 2 (Examen 2n Quadr.)
Martí Rabassa, Jordi (Universitat Politècnica de Catalunya, 1997-04-25)
Examen
Accés restringit a la comunitat UPC -
FONAMENTS FISICS DE L'ENGINYERIA 2 (Examen 2n Quadr.)
Martí Rabassa, Jordi (Universitat Politècnica de Catalunya, 1996-04-25)
Examen
Accés restringit a la comunitat UPC