Experimental and in silico characterization of a biologically active inosose

Inositols have been recently reported to show a biological activity as inhibitors of both glycosidase and amyloid-β protein. After having harvested good crystals suitable for single crystal X-ray diffraction, we performed a comparison with the data inferred by means of a molecular dynamics simulation, based on the use of an appropriate Force Field coupled to the most performing charging scheme. This approach allowed a detailed analysis extended to ultra-fine details, such as atomic displacement parameters. It confirmed the good validity of a robust approach already tested by us in previous studies. A NMR analysis of the molecule in solution was also carried out, to compare the structural findings suggested by the X-ray analysis with the ones in solution and avoid confining them to the solid-state. In this framework, we investigated the above-mentioned inhibiting activity of a class of inososes, by means of a molecular docking investigation, which proved the suggested validity of the studied compound as inhibitor of the α-glucosidase.     

Relation between molecular and atomic correlation energies via overlap population

A relationship is explored between correlation energies of light diatomic molecules, both hetero and homo, correlation energies of the constituent atoms and the overlap population S. While S is quantitatively sensitive to the choice of basis set, it is demonstrated that the general trends revealed are largely independent of such a choice. A weak residual dependence on molecular chemical potential is also indicated by the present study.     

Familywise decompositions of Pearson’s chi-square statistic in the analysis of contingency tables

Advances in Data Analysis and Classification - Pearson’s chi-square statistic is well established for testing goodness-of-fit of various hypotheses about observed frequency distributions in...     

The photoreactions of simple amides with NO. Gaining insight into radical bio-damages through an EPR case study

Eight simple amides have been subjected to UV irradiation in the presence of either MNP or NO. In all cases radical species were generated: these were detected by means of EPR spectroscopy in the form of different nitroxides resulting from the trapping of the primary radicals. NO acted as a double spin trap, scavenging a radical to afford a diamagnetic nitroso derivative that in turn acted as trap towards another radical unit. As amido-groups are present in components of skin tissue and may be present in many therapeutic or cosmetic products used as skin sunscreen, and NO is a ubiquitous endogenous reactive species, the nitroxides detected in the present studies might participate in radical processes triggered by sun exposure and resulting in damages, even severe, of biological tissues.     

Cross-Diffusion Driven Instability in a Predator-Prey System with Cross-Diffusion

In this work we investigate the process of pattern formation induced by nonlinear diffusion in a reaction-diffusion system with Lotka-Volterra predator-prey kinetics. We show that the cross-diffusion term is responsible of the destabilizing mechanism that leads to the emergence of spatial patterns. Near marginal stability we perform a weakly nonlinear analysis to predict the amplitude and the form of the pattern, deriving the Stuart-Landau amplitude equations. Moreover, in a large portion of the subcritical zone, numerical simulations show the emergence of oscillating patterns, which cannot be predicted by the weakly nonlinear analysis. Finally, when the pattern invades the domain as a travelling wavefront, we derive the Ginzburg-Landau amplitude equation which is able to describe the shape and the speed of the wave.     

An efficient algorithm for structured sparse quantile regression

An efficient algorithm is derived for solving the quantile regression problem combined with a group sparsity promoting penalty. The group sparsity of the regression parameters is achieved by using a \(\ell _{1,\infty }\) -norm penalty (or constraint) on the regression parameters. The algorithm is efficient in the sense that it obtains the regression parameters for a wide range of penalty parameters, thus enabling easy application of a model selection criteria afterwards. A Matlab implementation of the proposed algorithm is provided and some applications of the methods are studied.     

On limits of ab initio calculations of pairing gap in nuclei

A brief review of recent microscopic calculations of nuclear pairing gap is given. A semi-microscopic model is suggested in which the ab initio effective pairing interaction is supplemented with a small phenomenological addendum. It involves a parameter which is universal for all medium and heavy nuclei. Calculations for several isotopic and isotonic chains of semi-magic nuclei confirm the relevance of the model.