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Molecular Dynamics of Di-phamitoyl-phosphatidyl-choline Biomembranes in Ionic Solution: Adsorption of the Precursor Neurotransmitter Tryptophane
(Elsevier, 2017-06-09)
Article
Open AccessMicroscopic 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 ... -
Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranes
(American Institute of Physics (AIP), 2018-10-28)
Article
Open AccessThe 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 ... -
Binding free energies of small-molecules in phospholipid membranes: Aminoacids, serotonin and melatonin
(2018-11-16)
Article
Restricted access - publisher's policyFree 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 and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes
(Public Library of Science (PLOS), 2019-11-07)
Article
Open AccessThe 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) ... -
Dilute dipolar quantum droplets beyond the extended Gross-Pitaevskii equation
(American Physical Society, 2019-11-08)
Article
Open AccessDipolar quantum droplets are exotic quantum objects that are self-bound due to the subtle balance of attraction, repulsion, and quantum correlations. Here we present a systematic study of the critical atom number of these ... -
Supersolid stripes enhanced by correlations in a Raman spin-orbit-coupled system
(American Physical Society (APS), 2020-04-01)
Article
Open AccessA Bose gas under the effect of Raman spin-orbit coupling (SOC) is analyzed using the discrete spin T-moves diffusion Monte Carlo method. Upon computing the energy as well as the static structure factor and the superfluid ... -
Cumulative merging percolation and the epidemic transition of the susceptible-infected-susceptible model in networks
(2020-03-24)
Article
Open AccessWe consider cumulative merging percolation (CMP), a long-range percolation process describing the iterative merging of clusters in networks, depending on their mass and mutual distance. For a specific class of CMP processes, ... -
Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranes
(Nature, 2020-06-08)
Article
Open AccessFree 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 ... -
Quantifying echo chamber effects in information spreading over political communication networks
(2019-12-09)
Article
Open AccessEcho chambers in online social networks, in which users prefer to interact only with ideologically-aligned peers, are believed to facilitate misinformation spreading and contribute to radicalize political discourse. In ... -
Random walks in non-Poissoinan activity driven temporal networks
(2019-09-17)
Article
Open AccessThe interest in non-Markovian dynamics within the complex systems community has recently blossomed, due to a new wealth of time-resolved data pointing out the bursty dynamics of many natural and human interactions, manifested ... -
Orientational dynamics in methanol: influence of temperature and hydrogen bonding
(2020-03-01)
Article
Restricted access - publisher's policyRotational diffusion has been investigated in methanol by means of molecular dynamics simulations at several temperatures, approaching the supercooled state. Angular velocity autocorrelation functions in the molecule-fixed ... -
Water-water and ion-water hydrogen bonding in sulfuric acid solutions
(2019-11-01)
Article
Restricted access - publisher's policyMolecular dynamics simulations of sulfuric acid solutions at room temperature and at concentrations up to 40¿wt% have been performed. The dissociation of the acid in water has been implicitly taken into account by assuming ...
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