Diffuse 0.5-1 keV X-Rays and Nuclear Gamma-Rays from Fast Particles in the Local Hot Bubble

We show that interactions of fast particles with the boundary shell of the local hot bubble could make an important contribution to the 0.5-1 keV diffuse X-ray background observed with ROSAT. The bulk of these nonthermal X-rays are due to line emission from fast O ions of energies around 1 MeV/nucleon. This is the typical energy per particle in the ejecta of the supernova which is thought to have energized the bubble. We find that there is sufficient total energy in the ejecta to produce X-rays of the required intensity, subject to the details of the evolution of the fast particle population since the supernova explosion (about 3 10$^5$ years ago based on the age of the Geminga pulsar). The unequivocal signature of lines from deexcitations in fast ions is their large width ($\delta E/E$~0.1 for O lines), which will clearly distinguishes them from X-ray lines produced in a hot plasma. If a small fraction of the total ejecta energy is converted into accelerated particle kinetic energy (>~30 MeV/nucleon), the gamma-ray line emission produced in the boundary shell of the local hot bubble could account for the recently reported COMPTEL observations of nuclear gamma-ray lines from a broad region towards the Galactic center.Comment: 13 pages, 4 figures, submitted to Ap

Laboratory studies on a spherically curved Bragg spectrometer for cosmic X-ray spectroscopy

A spherical array of twenty LiF 200 crystals was built to test the performances of a freestanding, self-focussing spherical crystal cosmic X-ray spectrometer. Measurements presently available show that the size of the image for a point source at infinite distance would be 3 mm (FWHM) along the focalisation axis and 2.1 mm (FWHM) along the dispersion axis. The mosaic spread on individual crystals is less than 0.1 degree. A slightly systematic deviation from the ideal bending (0.1 degree) is observed at the edges of most crystals and this appears to be the major limitation to spectrometer performance

The electron spectra in the synchrotron nebula of the supernova remnant G 29.7-0.3

EXOSAT results obtained with the imaging instrument (CMA) and the medium energy proportional counters (ME) are discussed. Assuming that the featureless power-law spectrum obtained in the 2 to 10 keV range is synchrotron radiation from relativistic electrons, one derives constraints on magnetic field strength and age of the nebula. The energy spectra of the electrons responsible for the emission in the radio and X-ray ranges are discussed. The great similarity of the physical properties of G 29.7-0.3 and of three synchrotron nebulae containing a compact object observed to pulse in X-rays makes G 29.7 - 0.3 a very promising candidate for further search for pulsed emission. Further observations at infrared wavelengths might reveal the break(s) in the emitted spectrum expected from the radio and X-ray power-law indices and give us more information on the production of the electron populations responsible for the emission of the nebula

Search for the Tunguska event in the Antarctic snow

The Tunguska explosion in 1908 is supposed to have been produced by the impact of a small celestial body. The absence of any identifiable crater together with the huge energy released by the event suggest that the impactor exploded in midair and that its material was widely spread over the Earth. The short term contribution of such exceptional events to the total accretion rate of extraterrestrial material by the Earth could be significant. Samples were chosen in a core electromechanically drilled in 1984 near South Pole Station. There, the low temperatures, preventing melting all year long, and the nearly regular snow fall rate provide good conditions for a reliable continuous record of any infalling material. In many samples Ir was below the detection limit of the instrumentation. The iridium infall averaged over 45 samples is given. In a few samples the iridium content is significantly higher than the average: the frequency and amplitude of such fluctuations can be explained by the presence on some filters of finite size cosmic particles. No significant systematic increase above the average level is observed in the part of the core corresponding to the Tunguska event. The two major results of this study are: (1) The presence of Tunguska explosion debris in the Antarctic snow is not confirmed; and (2) The estimate of the average iridium infall, is an order of magnitude lower than the Ganapathy's background but is close to the values measured in Antarctic snow and atmospheric samples by Takahashi et al. The results are also consistent with the flux of micrometeoroids deduced from optical and radar observations or derived from the study of Greenland cosmic dust collection but are lower than the flux at mid-latitude measured in paleocene-oligocene sediments from the central part of the Pacific Ocean

Using DelPhi Capabilities to Mimic Protein\u27s Conformational Reorganization with Amino Acid Specific Dielectric Constants

Many molecular events are associated with small or large conformational changes occurring in the corresponding proteins. Modeling such changes is a challenge and requires significant amount of computing time. From point of view of electrostatics, these changes can be viewed as a reorganization of local charges and dipoles in response to the changes of the electrostatic field, if the cause is insertion or deletion of a charged amino acid. Here we report a large scale investigation of modeling the changes of the folding energy due to single mutations involving charged group. This allows the changes of the folding energy to be considered mostly electrostatics in origin and to be calculated with DelPhi assigning residue-specific value of the internal dielectric constant of protein. The predicted energy changes are benchmarked against experimentally measured changes of the folding energy on a set of 257 single mutations. The best fit between experimental values and predicted changes is used to find out the effective value of the internal dielectric constant for each type of amino acid. The predicted folding free energy changes with the optimal, amino acid specific, dielectric constants are within RMSD=0.86 kcal/mol from experimentally measured changes

Application of SERS to the determination of butylated hydroxyanisole in edible and essential oils

Surface-enhanced Raman scattering (SERS) has been applied to the determination of the antioxidant butylated hydroxyanisole (BHA), commonly used in fatty foods and oils to prevent their oxidation. The use of SERS Raman microscopy with an inexpensive homemade silver substrate allowed the direct determination of BHA in oils without any sample handling. Several edible and essential oils (used as flavorings) have been considered for this purpose. The experimental conditions, the peculiarities of each type of oil, and the characteristics of silver substrate, including scanning electron microscopy (SEM) analysis, are shown and discussed

Enhanced Molecular Dynamics Method to Efficiently Increase the Discrimination Capability of Computational Protein-Protein Docking

Protein-protein docking typically consists of the generation of putative binding conformations, which are subsequently ranked by fast heuristic scoring functions. The simplicity of these functions allows for computational efficiency but has severe repercussions on their discrimination capabilities. In this work, we show the effectiveness of suitable descriptors calculated along short scaled molecular dynamics runs in recognizing the nearest-native bound conformation among a set of putative structures generated by the HADDOCK tool for eight protein-protein systems

SDPhound, a Mutual Information-Based Method to Investigate Specificity-Determining Positions

Considerable importance in molecular biophysics is attached to influencing by mutagenesis the specific properties of a protein family. The working hypothesis is that mutating residues at few selected positions can affect specificity. Statistical analysis of homologue sequences can identify putative specificity determining positions (SDPs) and help to shed some light on the peculiarities underlying their functional role. In this work, we present an approach to identify such positions inspired by state of the art mutual information-based SDP prediction methods. The algorithm based on this approach provides a systematic procedure to point at the relevant physical characteristics of putative SPDs and can investigate the effects of correlated mutations. The method is tested on two standard benchmarks in the field and further validated in the context of a biologically interesting problem: the multimerization of the Intrinsically Fluorescent Proteins (IFP)

Systematic Exploitation of Multiple Receptor Conformations for Virtual Ligand Screening

The role of virtual ligand screening in modern drug discovery is to mine large chemical collections and to prioritize for experimental testing a comparatively small and diverse set of compounds with expected activity against a target. Several studies have pointed out that the performance of virtual ligand screening can be improved by taking into account receptor flexibility. Here, we systematically assess how multiple crystallographic receptor conformations, a powerful way of discretely representing protein plasticity, can be exploited in screening protocols to separate binders from non-binders. Our analyses encompass 36 targets of pharmaceutical relevance and are based on actual molecules with reported activity against those targets. The results suggest that an ensemble receptor-based protocol displays a stronger discriminating power between active and inactive molecules as compared to its standard single rigid receptor counterpart. Moreover, such a protocol can be engineered not only to enrich a higher number of active compounds, but also to enhance their chemical diversity. Finally, some clear indications can be gathered on how to select a subset of receptor conformations that is most likely to provide the best performance in a real life scenario