Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations

The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the basis of a well-defined property (that of the bare ion or its hydrate) is reexamined considering classical molecular dynamics simulations. Two charged sphere–water interaction potentials were employed to mimic the bare and hydrated cation in a sample of 512 water molecules. Short-range interactions of trivalent cations were described by Lennard-Jones potentials which were fitted from ab initio calculations. Five statistically independent runs of 150 ps for each of the trivalent spheres in water were carried out in the microcanonical ensemble. A comparison of structural and dynamical properties of these simple ion models in solution with those of a system containing the Cr3+ hydrate ([Cr(H2O)6]3+) is made to get insight into the size and shape definition of simple ions in water, especially those that are highly charged. Advantages and shortcomings of using simple spherical approaches are discussed on the basis of reference calculations performed with a more rigorous hydrated ion model [J. Phys. Chem. B 102, 3272 (1998)]. The importance of nonspherical shape for the hydrate of highly charged ions is stressed and it is paradoxically shown that when spherical shape is retained, the big sphere representing the hydrate leads to results of ionic solution worse than those obtained with the small sphere. A low-cost method to generate hydrated ion–water interaction potentials taking into account the shape of the ionic aggregate is proposed.Dirección General de Investigación Científica y Técnica PB95-054

The WISSH quasars Project: II. Giant star nurseries in hyper-luminous quasars

Studying the coupling between the energy output produced by the central quasar and the host galaxy is fundamental to fully understand galaxy evolution. Quasar feedback is indeed supposed to dramatically affect the galaxy properties by depositing large amounts of energy and momentum into the ISM. In order to gain further insights on this process, we study the SEDs of sources at the brightest end of the quasar luminosity function, for which the feedback mechanism is supposed to be at its maximum. We model the rest-frame UV-to-FIR SEDs of 16 WISE-SDSS Selected Hyper-luminous (WISSH) quasars at 1.8 < z < 4.6 disentangling the different emission components and deriving physical parameters of both the nuclear component and the host galaxy. We also use a radiative transfer code to account for the contribution of the quasar-related emission to the FIR fluxes. Most SEDs are well described by a standard combination of accretion disk+torus and cold dust emission. However, about 30% of them require an additional emission component in the NIR, with temperatures peaking at 750K, which indicates the presence of a hotter dust component in these powerful quasars. We measure extreme values of both AGN bolometric luminosity (LBOL > 10^47 erg/s) and SFR (up to 2000 Msun/yr). A new relation between quasar and star-formation luminosity is derived (LSF propto LQSO^(0.73)) by combining several Herschel-detected quasar samples from z=0 to 4. Future observations will be crucial to measure the molecular gas content in these systems, probe the impact between quasar-driven outflows and on-going star-formation, and reveal the presence of merger signatures in their host galaxies.Comment: 19 pages, 12 figures; Accepted for publication in Astronomy & Astrophysics on June 13, 201

Il progetto “ceraNEApolis”: un sistema informativo cartografico delle produzioni ceramiche a Neapolis (IV a.C.-VII d.C.)

In the last few decades, urban archaeology in Naples has contributed to outline the history of the city. The discovery of a great amount of pottery gave information about the daily life of ancient Naples. It was therefore decided to draw up a thematic archaeological map of the ceramics finds to reconstruct their production and distribution from the 4th century B.C. to the 7th century A.D. The project ceraNEApolis consists of a pottery map linked to a bibliographic database, which will be made available online: a working tool for experts, useful to outline the cultural city stratification and to understand the Neapolitan archaeological sites through the material. It is useful in defining the topography of production (workshop, raw materials, and resources), distribution (communication routes, harbour, market), uses and consumption patterns (house, habitat, sacred areas, burials) in the city, even if lacking monumental evidence. It contributes to the reconstruction and analysis of the cultural and urban landscape, taking into account the geomorphological elements and the data contexts even in diachronic and transversal multi-disciplinary perspective. The analysis of some significant cases shows its validity also for potential alternative fruition. The integration of virtual reality systems is a possible extension also for the knowledge, enhancement, communication and use of cultural heritage

Modeling the competition between lung metastases and the immune system using agents

<p>Abstract</p> <p>Background</p> <p>The Triplex cell vaccine is a cancer cellular vaccine that can prevent almost completely the mammary tumor onset in HER-2/neu transgenic mice. In a translational perspective, the activity of the Triplex vaccine was also investigated against lung metastases showing that the vaccine is an effective treatment also for the cure of metastases. A future human application of the Triplex vaccine should take into account several aspects of biological behavior of the involved entities to improve the efficacy of therapeutic treatment and to try to predict, for example, the outcomes of longer experiments in order to move faster towards clinical phase I trials. To help to address this problem, MetastaSim, a hybrid Agent Based - ODE model for the simulation of the vaccine-elicited immune system response against lung metastases in mice is presented. The model is used as in silico wet-lab. As a first application MetastaSim is used to find protocols capable of maximizing the total number of prevented metastases, minimizing the number of vaccine administrations.</p> <p>Results</p> <p>The model shows that it is possible to obtain "in silico" a 45% reduction in the number of vaccinations. The analysis of the results further suggests that any optimal protocol for preventing lung metastases formation should be composed by an initial massive vaccine dosage followed by few vaccine recalls.</p> <p>Conclusions</p> <p>Such a reduction may represent an important result from the point of view of translational medicine to humans, since a downsizing of the number of vaccinations is usually advisable in order to minimize undesirable effects. The suggested vaccination strategy also represents a notable outcome. Even if this strategy is commonly used for many infectious diseases such as tetanus and hepatitis-B, it can be in fact considered as a relevant result in the field of cancer-vaccines immunotherapy. These results can be then used and verified in future "in vivo" experiments, and their outcome can be used to further improve and refine the model.</p

Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [ X(H2O)n ]- clusters is defined as the difference between the vertical photodeachment energy of the cluster and the electron affinity of the isolated halide. On one hand, a study about the relation between cluster structure and the Estab(n) value, as well as the dependence of the latter with temperature is performed, on the other hand, a test on the reliability of our recently developed first-principles halide ion-water interaction potentials is carried out. Two different approximations were applied: (1) the Koopmans’ theorem and (2) calculation of the difference between the interaction energy of [ X(H2O)n ]- and [ X(H2O)n ] clusters using the same ab initio interaction potentials. The developed methodology allows for using the same interaction potentials in the case of the ionic and neutral clusters with the proviso that the charge of the halide anion was switched off in the latter. That is, no specific parametrization of the interaction potentials to fit the magnitude under study was done. The good agreement between our predicted Estab(n) and experimental data allows us to validate the first-principles interaction potentials developed elsewhere and used in this study, and supports the fact that this magnitude is mainly determined by electrostatic factors, which can be described by our interaction potentials. No relation between the value of Estab(n) and the structure of clusters has been found. The diversity of Estab(n) values found for different clusters with similar interaction energy indicates the need for statistical information to properly estimate the stabilization energy of the halide anions. The effect of temperature in the prediction of the Estab(n) is not significant as long as it was high enough to avoid cluster trapping into local equilibrium configurations which guarantees an appropriate sampling of the configurational space. Parallel tempering method was applied in particular cases to guarantee satisfactory sampling of clusters at low temperatureDirección General de Investigaciones Científicas y Técnicas BQU2002- 0221

Bias in meta-analyses using Hedges’ d

The type of metric and weighting method used in meta-analysis can create bias and alter coverage of confidence intervals when the estimated effect size and its weight are correlated. Here, we investigate bias associated with the common metric, Hedges’ d, under conditions common in ecological meta-analyses. We simulated data from experiments, computed effect sizes and their variances, and performed meta-analyses applying three weighting schemes (inverse variance, sample size, and unweighted) for varying levels of effect size, within-study replication, number of studies in the meta-analysis, and among-study variance. Unweighted analyses, and those using weights based on sample size, were close to unbiased and yielded coverages close to the nominal level of 0.95. In contrast, the inverse-variance weighting scheme led to bias and low coverage, especially for meta-analyses based on studies with low replication. This bias arose because of a correlation between the estimated effect and its weight when using the inverse-variance method. In many cases, the sample size weighting scheme was most efficient, and, when not, the differences in efficiency among the three methods were relatively minor. Thus, if using Hedges’ d, we recom

On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The model adopted is the mobile charge densities in harmonic oscillator that allows for a flexible and polarizable character of the interacting particles. The set of points of the quantum mechanical potential energy surfaces are calculated up to the MP2 level. The nonadditive many-body contributions were included explicitly at the three-body terms. Structural and energetic properties of the [ X(H2O)n ]- clusters (n=1 – 6) are studied with the new interaction potentials developed. Halide aqueous solutions are also studied by means of Monte Carlo simulations. The agreement between experimental and our predicted estimations shows the good behavior of the proposed potentials. The developed potentials are able to properly describe both the microsolvation of clusters in gas phase and their hydration in aqueous solutions. The different nature of the interactions among F-, Br-, I- and water appears in the set of studied properties, thus giving a gradual change in the behavior along the group.Dirección General de Investigaciones Científicas y Técnicas BQU2002-0221

Vertex finding in ALICE by the use of silicon pixel layers in the Inner Tracking System

The performance of the Inner Tracking System of the ALICE detector for primary vertex estimation is discussed. A simulation study of the vertex reconstruction in ALICE through the information given by the two pixel layers is reported. Vertex resolution was studied as a function of the nominal vertex location and of the particle multiplicity