Publicaciones 2011-2020

@article{RN325,
title = {Composition Effect on the Aggregate/Solution Interface of a Nematic Lyotropic Liquid Crystal},
author = { A. Ruiz-Fernandez and J.J. Lopez-Cascales and J.J. Giner-Casares and R. Araya-Maturana and F.G. Diaz-Banose and B. Weiss-Lopez},
url = {/brokenurl#<Go to ISI>://WOS:000384139000097},
doi = {10.1039/c6ra13597h},
issn = {2046-2069},
year = {2016},
date = {2016-01-01},
journal = {Rsc Advances},
volume = {6},
number = {88},
pages = {85411-85419},
abstract = {Lyotropic nematic liquid crystals (lnlc) have attracted attention due to their resemblance to natural membranes and several technological applications. The effect of tetradecyltrimethyl ammonium chloride (TTAC) in the viscosity of a new lnlc containing also decanol, NaCl and natural lipids, was studied. In this article we study how the concentration of phospholipids, decanol and NaCl affects the bilayer and the liquid crystal/solution interface structures. H-2-NMR quadrupole splittings and longitudinal relaxation times of several deuterated species were measured. Polarized light microscopy, transmission electron microscopy and kinematic viscosity measurements were also obtained. The structure of the bilayer is dominated by the surface charge density of TTAC. Water rotation, translation and ion solvation depend on the charge and distance from the interface. With increasing TTAC, MD predicts hydrocarbon chain inter-digitation and lipid rafts formation. This was rationalized using energy arguments.},
keywords = {aqueous-solutions, chloride-ions, coefficients, diffraction ewald, free-energy, lipid-bilayers, mesh molecular-dynamics, particle self-diffusion simulation, water},
pubstate = {published},
tppubtype = {article}
}

@article{RN213,
title = {Thermodynamics and (Hnmr)-H-2 Study on the Insertion of Small Quinones into a Discotic Nematic Lyotropic Liquid Crystal},
author = { V.E. Bahamonde-Padilla and J.J. Lopez-Cascales and R. Araya-Maturana and M. Martinez-Cifuentes and B. Weiss-Lopez},
url = {/brokenurl#<Go to ISI>://WOS:000335515900018},
doi = {10.1002/cphc.201301146},
issn = {1439-4235},
year = {2014},
date = {2014-01-01},
journal = {Chemphyschem},
volume = {15},
number = {7},
pages = {1422-1431},
abstract = {A detailed description of the distribution, interaction, and dynamics of molecules with biological activity dissolved in a hydrophobic bilayer, a simple model of a biological membrane, provides valuable information for a better understanding of drug functioning, which can be very useful in drug design. Here we present an H-2 NMR and molecular dynamics study on the insertion, distribution, interactions, and thermodynamics of two biologically active molecules, 9,10-dihydroxy-4,4-dimethyl-1,4,5,8-tetrahydroanthracen-1-one (HQ), with anticancer activity, and 4,4-dimethyl-1,4,5,8,9,10-hexahydroanthracen-1,9,10-trione (Q) a fungicide, dissolved in a nematic discotic lyotropic liquid crystal (ndllc) composed of sodium dodecylsulphate (SDS), decanol (DecOH) and Na2SO4 in water. H-2 NMR quadrupole splittings ((Q)) and longitudinal relaxation times (T-1) from HQ-d(6), Q-d(4), DecOH--d(2), partially deuterated water, and SDS-d(25) were measured and several molecular dynamics trajectories were also calculated. In particular, G, H, and S profiles for the process of both molecules crossing the bilayer were estimated. It was evidenced that the insertion of both molecules into the aggregate is a spontaneous process, and the molecules are mainly distributed in the internal side of the interface. Addition of HQ or Q decreased the mobility of all aggregate components, but this effect was more pronounced for HQ. The rotational correlation time of Q allowed an estimate of 5.3 cP for the microviscosity inside the ndllc aggregate, in the order of previously measured values in similar environments. Both guest molecules display similar free-energy profiles for the process of crossing the bilayer, with a calculated barrier height of 25 and 36 kJmol(-1) for HQ and Q, respectively.},
keywords = {aqueous-solution, crystals, derivatives, dynamics, ewald, force-field, free-energy, lipid-bilayer, liquid membrane, mesh micelle microviscosity, molecular molecular-dynamics nmr particle quinones, resonance, simulations, spectroscopy},
pubstate = {published},
tppubtype = {article}
}