Scuola superiore di Catania

About: Scuola superiore di Catania is a based out in . It is known for research contribution in the topics: Complex network & Graphene. The organization has 103 authors who have published 271 publications receiving 16218 citations.

Sequential application of ligand and structure based modeling approaches to index chemicals for their hH4R antagonism.

Abstract: The human histamine H4 receptor (hH4R), a member of the G-protein coupled receptors (GPCR) family, is an increasingly attractive drug target. It plays a key role in many cell pathways and many hH4R ligands are studied for the treatment of several inflammatory, allergic and autoimmune disorders, as well as for analgesic activity. Due to the challenging difficulties in the experimental elucidation of hH4R structure, virtual screening campaigns are normally run on homology based models. However, a wealth of information about the chemical properties of GPCR ligands has also accumulated over the last few years and an appropriate combination of these ligand-based knowledge with structure-based molecular modeling studies emerges as a promising strategy for computer-assisted drug design. Here, two chemoinformatics techniques, the Intelligent Learning Engine (ILE) and Iterative Stochastic Elimination (ISE) approach, were used to index chemicals for their hH4R bioactivity. An application of the prediction model on external test set composed of more than 160 hH4R antagonists picked from the chEMBL database gave enrichment factor of 16.4. A virtual high throughput screening on ZINC database was carried out, picking ∼ 4000 chemicals highly indexed as H4R antagonists' candidates. Next, a series of 3D models of hH4R were generated by molecular modeling and molecular dynamics simulations performed in fully atomistic lipid membranes. The efficacy of the hH4R 3D models in discrimination between actives and non-actives were checked and the 3D model with the best performance was chosen for further docking studies performed on the focused library. The output of these docking studies was a consensus library of 11 highly active scored drug candidates. Our findings suggest that a sequential combination of ligand-based chemoinformatics approaches with structure-based ones has the potential to improve the success rate in discovering new biologically active GPCR drugs and increase the enrichment factors in a synergistic manner.

Cooperation in the Prisoner's Dilemma Game in Random Scale-Free Graphs

Abstract: In this paper we study the cooperative behavior of agents playing the Prisoner's Dilemma game in random scale-free networks. We show that the survival of cooperation is enhanced with respect to random homogeneous graphs but, on the other hand, decreases when compared to that found in Barabasi–Albert scale-free networks. We show that the latter decrease is related to the structure of cooperation. Additionally, we present a mean field approximation for studying evolutionary dynamics in networks with no degree-degree correlations and with arbitrary degree distribution. The mean field approach is similar to the one used for describing the disease spreading in complex networks, making a further compartmentalization of the strategists partition into degree-classes. We show that this kind of approximation is suitable to describe the behavior of the system for a particular set of initial conditions, such as the placement of cooperators in the higher-degree classes, while it fails to reproduce the level of cooperation observed in the numerical simulations for arbitrary initial configurations.

Effect of uniaxial strain on the reflectivity of graphene

Abstract: We evaluate the optical reflectivity for a uniaxially strained graphene single layer between a SiO2 substrate and air. A tight binding model for the band dispersion of graphene is employed. As a function of strain modulus and direction, graphene may traverse one of several electronic topological transitions, characterized by a change of topology of its Fermi line. This results in features in the conductivity within the optical range, which might be observable experimentally.

Near-surface processing on AlGaN/GaN heterostructures: a nanoscale electrical and structural characterization

Abstract: The effects of near-surface processing on the properties of AlGaN/GaN heterostructures were studied, combining conventional electrical characterization on high-electron mobility transistors (HEMTs), with advanced characterization techniques with nanometer scale resolution, i.e., transmission electron microscopy, atomic force microscopy (AFM) and conductive atomic force microscopy (C-AFM). In particular, a CHF3-based plasma process in the gate region resulted in a shift of the threshold voltage in HEMT devices towards less negative values. Two-dimensional current maps acquired by C-AFM on the sample surface allowed us to monitor the local electrical modifications induced by the plasma fluorine incorporated in the material. The results are compared with a recently introduced gate control processing: the local rapid thermal oxidation process of the AlGaN layer. By this process, a controlled thin oxide layer on surface of AlGaN can be reliably introduced while the resistance of the layer below increase locally.

Stellar population gradients from cosmological simulations: dependence on mass and environment in local galaxies

Abstract: The age and metallicity gradients for a sample of group and cluster galaxies from N-body+hydrodynamical simulation are analysed in terms of galaxy stellar mass. Dwarf galaxies show null age gradient with a tail of high and positive values for systems in groups and cluster outskirts. Massive systems have generally zero-age gradients which turn to positive for the most massive ones. Metallicity gradients are distributed around zero in dwarf galaxies and become more negative with mass; massive galaxies have steeper negative metallicity gradients, but the trend flattens with mass. In particular, fossil groups are characterized by a tighter distribution of both age and metallicity gradients. We find a good agreement with both local observations and independent simulations. Interestingly, our results suggest that environment differently affects the gradients at low and high masses. The results are also discussed in terms of the central age and metallicity, as well as the total colour, specific star formation and velocity dispersion.