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Rome, Italy

Salvadore F.,CASPUR
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) | Year: 2012

Cube-Flu is a Python software application that produces Fortran code for solving Partial Differential Equations (PDEs), according to the input provided by the user. The code produced by Cube-Flu is designed for exploiting distribuited memory architectures as well as Graphics Processing Units, as shown in the next section. The software solves equations of the form on cartesian grids, using Runge-Kutta time integration, and finite difference schemes. The idea behind the application is to provide a simple framework for solving a wide class of systems of equations, using a natural and intuitive syntax. © 2012 Springer-Verlag.

Mancini G.,University of Tuscia | Nicolazzi E.L.,Catholic University of the Sacred Heart | Valentini A.,University of Tuscia | Chillemi G.,CASPUR | And 3 more authors.
Livestock Science | Year: 2013

Italian Brown is a cattle breed largely exploited in the production of many dairy products in Italy, including typical and traditional cheeses. For this reason, the improvement of selection methods is of economic relevance while a deeper understanding of the genetic mechanisms regulating milk production is of general scientific interest. We selected a total of 561 samples, representing virtually all Italian Brown bull population, to test for association between milk production traits and 29 known genes harbouring 106 single nucleotide polymorphisms (SNPs). After filtering, a total of 31 SNPs in 22 candidate genes and 473 bulls were retained. Associations between each SNP and milk traits were tested by a mixed model approach, obtaining seven significantly associated SNPs, two of which (in β-Lactoglobulin) associated with all traits, and four (in Chemokin receptor I, αs1 casein, k casein, fatty acid synthase, thyroid hormone responsive and Oxytocin prepropetide genes) associated with at least one trait. © 2013 Elsevier B.V.

Salvadore F.,CASPUR | Bernardini M.,University of Rome La Sapienza | Botti M.,CASPUR
Journal of Computational Physics | Year: 2013

Graphical processing units (GPUs), characterized by significant computing performance, are nowadays very appealing for the solution of computationally demanding tasks in a wide variety of scientific applications. However, to run on GPUs, existing codes need to be ported and optimized, a procedure which is not yet standardized and may require non trivial efforts, even to high-performance computing specialists. In the present paper we accurately describe the porting to CUDA (Compute Unified Device Architecture) of a finite-difference compressible Navier-Stokes solver, suitable for direct numerical simulation (DNS) of turbulent flows. Porting and validation processes are illustrated in detail, with emphasis on computational strategies and techniques that can be applied to overcome typical bottlenecks arising from the porting of common computational fluid dynamics solvers. We demonstrate that a careful optimization work is crucial to get the highest performance from GPU accelerators. The results show that the overall speedup of one NVIDIA Tesla S2070 GPU is approximately 22 compared with one AMD Opteron 2352 Barcelona chip and 11 compared with one Intel Xeon X5650 Westmere core. The potential of GPU devices in the simulation of unsteady three-dimensional turbulent flows is proved by performing a DNS of a spatially evolving compressible mixing layer. © 2012 Elsevier Inc.

D'Angelo P.,University of Rome La Sapienza | Della Longa S.,University of LAquila | Arcovito A.,Catholic University of the Sacred Heart | Mancini G.,CASPUR | And 9 more authors.
Biochemistry | Year: 2012

Prion diseases are a class of fatal neurodegenerative disorders characterized by brain spongiosis, synaptic degeneration, microglia and astrocytes activation, neuronal loss and altered redox control. These maladies can be sporadic, iatrogenic and genetic. The etiological agent is the prion, a misfolded form of the cellular prion protein, PrPC. PrPC interacts with metal ions, in particular copper and zinc, through the octarepeat and non-octarepeat binding sites. The physiological implication of this interaction is still unclear, as is the role of metals in the conversion. Since prion diseases present metal dyshomeostasis and increased oxidative stress, we described the copper-binding site located in the human C-terminal domain of PrP-HuPrP(90-231), both in the wild-type protein and in the protein carrying the pathological mutation Q212P. We used the synchrotron-based X-ray absorption fine structure technique to study the Cu(II) and Cu(I) coordination geometries in the mutant, and we compared them with those obtained using the wild-type protein. By analyzing the extended X-ray absorption fine structure and the X-ray absorption near-edge structure, we highlighted changes in copper coordination induced by the point mutation Q212P in both oxidation states. While in the wild-type protein the copper-binding site has the same structure for both Cu(II) and Cu(I), in the mutant the coordination site changes drastically from the oxidized to the reduced form of the copper ion. Copper-binding sites in the mutant resemble those obtained using peptides, confirming the loss of short- and long-range interactions. These changes probably cause alterations in copper homeostasis and, consequently, in redox control. © 2012 American Chemical Society.

D'Angelo P.,University of Rome La Sapienza | Della Longa S.,University of LAquila | Arcovito A.,Catholic University of the Sacred Heart | Anselmi M.,University of Rome La Sapienza | And 2 more authors.
Journal of the American Chemical Society | Year: 2010

The effect of structural disorder on the X-ray absorption near-edge structure (XANES) spectrum of a heme protein has been investigated using the dynamical description of the system derived from molecular dynamics (MD) simulations. The XANES spectra of neuroglobin (Ngb) and carbonmonoxy-neuroglobin (NgbCO) have been quantitatively reproduced, starting from the MD geometrical configurations, without carrying out any optimization in the structural parameter space. These results provide an important experimental validation of the reliability of the potentials used in the MD simulations and accordingly corroborate the consistency of the structural dynamic information on the metal center, related to its biological function. This analysis allowed us to demonstrate that the configurational disorder associated with the distortion of the heme plane and with the different orientations of the axial ligands can affect the XANES features at very low energy. Neglecting configurational disorder in the XANES quantitative analysis of heme proteins is a source of systematic errors in the determination of Fe coordination geometry. The combined use of XANES and MD is a novel strategy to enhance the resolution and reliability of the structural information obtained on metalloproteins, making the combination of these techniques powerful for metalloprotein investigations. © 2010 American Chemical Society.

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