The surface accessibility of α-bungarotoxin monitored by a novel paramagnetic probe

The surface accessibility of {alpha}-bungarotoxin has been investigated by using Gd2L7, a newly designed paramagnetic NMR probe. Signal attenuations induced by Gd2L7 on {alpha}-bungarotoxin C{alpha}H peaks of 1H-13C HSQC spectra have been analyzed and compared with the ones previously obtained in the presence of GdDTPA-BMA. In spite of the different molecular size and shape, for the two probes a common pathway of approach to the {alpha}-bungarotoxin surface can be observed with an equally enhanced access of both GdDTPA-BMA and Gd2L7 towards the protein surface side where the binding site is located. Molecular dynamics simulations suggest that protein backbone flexibility and surface hydration contribute to the observed preferential approach of both gadolinium complexes specifically to the part of the {alpha}-bungarotoxin surface which is involved in the interaction with its physiological target, the nicotinic acetylcholine receptor

Structural investigation of Rett-inducing MeCP2 mutations

X-ray structure of methyl-CpG binding domain (MBD) of MeCP2, an intrinsically disordered protein (IDP) involved in Rett syndrome, offers a rational basis for defining the spatial distribution for most of the sites where mutations responsible of Rett syndrome, RTT, occur. We have ascribed pathogenicity for mutations of amino acids bearing positively charged side chains, all located at the protein-DNA interface, as positive charge removal cause reduction of the MeCP2-DNA adduct lifetime. Pathogenicity of the frequent proline replacements, outside the DNA contact moiety of MBD, can be attributed to the role of this amino acid for maintaining both unfolded states for unbound MeCP2 and, at the same time, to favor some higher conformational order for stabilizing structural determinants required by protein activity. These hypotheses can be extended to transcription repressor domain, TRD, the other MeCP2-DNA interaction site and, in general, to all the IDP that interact with nucleic acids

Evaluation of DyScO(x) as an alternative blocking dielectric in TANOS memories with Si(3)N(4) or Si-rich SiN charge trapping layers

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A Reappraisal of Near-Tropical Ice Stability on Mars

Two arguments have suggested the presence of subsurface water ice at latitudes lower than 30\textdegree~on Mars. First, the absence of CO2 frost on pole-facing slopes was explained by the presence of subsurface ice. Second, models suggested that subsurface ice could be stable underneath these slopes. We revisit these arguments with a new slope microclimate model. Our model shows that below 30{\deg} latitude, slopes are warmer than previously estimated as the air above is heated by warm surrounding plains. This additional heat prevents the formation of CO2 and subsurface water ice for most slopes. Higher than 30{\deg}S, our model suggests the presence of subsurface water ice. In sparse cases (steep dusty slopes), subsurface ice may exist down to 25{\deg}S. While hypothetical unstable ice deposits cannot be excluded by our model, our results suggest that water ice is rarer than previously thought in the +- 30{\deg} latitude range considered for human exploration

Simbol-X Hard X-ray Focusing Mirrors: Results Obtained During the Phase A Study

Simbol-X will push grazing incidence imaging up to 80 keV, providing a strong improvement both in sensitivity and angular resolution compared to all instruments that have operated so far above 10 keV. The superb hard X-ray imaging capability will be guaranteed by a mirror module of 100 electroformed Nickel shells with a multilayer reflecting coating. Here we will describe the technogical development and solutions adopted for the fabrication of the mirror module, that must guarantee an Half Energy Width (HEW) better than 20 arcsec from 0.5 up to 30 keV and a goal of 40 arcsec at 60 keV. During the phase A, terminated at the end of 2008, we have developed three engineering models with two, two and three shells, respectively. The most critical aspects in the development of the Simbol-X mirrors are i) the production of the 100 mandrels with very good surface quality within the timeline of the mission; ii) the replication of shells that must be very thin (a factor of 2 thinner than those of XMM-Newton) and still have very good image quality up to 80 keV; iii) the development of an integration process that allows us to integrate these very thin mirrors maintaining their intrinsic good image quality. The Phase A study has shown that we can fabricate the mandrels with the needed quality and that we have developed a valid integration process. The shells that we have produced so far have a quite good image quality, e.g. HEW <~30 arcsec at 30 keV, and effective area. However, we still need to make some improvements to reach the requirements. We will briefly present these results and discuss the possible improvements that we will investigate during phase B.Comment: 6 pages, 3 figures, invited talk at the conference "2nd International Simbol-X Symposium", Paris, 2-5 december, 200

Use of glide-ins in CMS for production and analysis

With the evolution of various grid federations, the Condor glide-ins represent a key feature in providing a homogeneous pool of resources using late-binding technology. The CMS collaboration uses the glide-in based Workload Management System, glideinWMS, for production (ProdAgent) and distributed analysis (CRAB) of the data. The Condor glide-in daemons traverse to the worker nodes, submitted via Condor-G. Once activated, they preserve the Master-Worker relationships, with the worker first validating the execution environment on the worker node before pulling the jobs sequentially until the expiry of their lifetimes. The combination of late-binding and validation significantly reduces the overall failure rate visible to CMS physicists. We discuss the extensive use of the glideinWMS since the computing challenge, CCRC-08, in order to prepare for the forthcoming LHC data-taking period. The key features essential to the success of large-scale production and analysis on CMS resources across major grid federations, including EGEE, OSG and NorduGrid are outlined. Use of glide-ins via the CRAB server mechanism and ProdAgent, as well as first hand experience of using the next generation CREAM computing element within the CMS framework is discussed

The imaging properties of the Gas Pixel Detector as a focal plane polarimeter

X-rays are particularly suited to probe the physics of extreme objects. However, despite the enormous improvements of X-ray Astronomy in imaging, spectroscopy and timing, polarimetry remains largely unexplored. We propose the photoelectric polarimeter Gas Pixel Detector (GPD) as an instrument candidate to fill the gap of more than thirty years of lack of measurements. The GPD, in the focus of a telescope, will increase the sensitivity of orders of magnitude. Moreover, since it can measure the energy, the position, the arrival time and the polarization angle of every single photon, allows to perform polarimetry of subsets of data singled out from the spectrum, the light curve or the image of source. The GPD has an intrinsic very fine imaging capability and in this work we report on the calibration campaign carried out in 2012 at the PANTER X-ray test facility of the Max-Planck-Institut f\"ur extraterrestrische Physik of Garching (Germany) in which, for the first time, we coupled it to a JET-X optics module with a focal length of 3.5 m and an angular resolution of 18 arcsec at 4.5 keV. This configuration was proposed in 2012 aboard the X-ray Imaging Polarimetry Explorer (XIPE) in response to the ESA call for a small mission. We derived the imaging and polarimetric performance for extended sources like Pulsar Wind Nebulae and Supernova Remnants as case studies for the XIPE configuration, discussing also possible improvements by coupling the detector with advanced optics, having finer angular resolution and larger effective area, to study with more details extended objects.Comment: Accepted for publication in The Astrophysical Journal Supplemen

Quantum ESPRESSO: One Further Step toward the Exascale

We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations based on plane waves, pseudopotentials, and density-functional theory. We highlight the recent developments in the porting to GPUs of the main codes, using an approach based on OpenACC and CUDA Fortran offloading. We describe, in particular, the results achieved on linear-response codes, which are one of the distinctive features of the Quantum ESPRESSO suite. We also present extensive performance benchmarks on different GPU-accelerated architectures for the main codes of the suite