Exploració per autor "Calero Borrallo, Carles"
Ara es mostren els items 1-7 de 7
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1H nuclear spin relaxation of liquid water from molecular dynamics simulations
Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira (2015-01-13)
Article
Accés restringit per política de l'editorialWe 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 ... -
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 ... -
Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
Yang, Jing; Bonomi, Massimiliano; Calero Borrallo, Carles; Martí Rabassa, Jordi (2016-03-02)
Article
Accés obertExploring the free energy landscapes of metal cations on phospholipid membrane surfaces is important for the understanding of chemical and biological processes in cellular environments. Using metadynamics simulations we ... -
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 ... -
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 ... -
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 ...