V centers in MgAl2O4 spinels

V centers induced by ionizing irradiation at 80 or 300 K in single-crystal and polycrystalline MgAl2O4 samples have been studied by use of electron paramagnetic resonance and optical absorption. Vt- and Vo2- centers, as a result of hole trapping at tetrahedral and octahedral cation vacancies, respectively, have been found to be responsible for two EPR bands centered at g=2.011 and optical absorption bands involved in the complex absorption spectrum at about 3.4 eV. These centers anneal thermally in a very wide step from 220 to 575 K. © 1991 The American Physical SocietyPeer Reviewe

Unveiling a Novel Transient Druggable Pocket in BACE-1 through Molecular Simulations: Conformational Analysis and Binding Mode of Multisite Inhibitors

The critical role of BACE-1 in the formation of neurotoxic ß-amyloid peptides in the brain makes it an attractive target for an efficacious treatment of Alzheimer's disease. However, the development of clinically useful BACE-1 inhibitors has proven to be extremely challenging. In this study we examine the binding mode of a novel potent inhibitor (compound 1, with IC50 80 nM) designed by synergistic combination of two fragments - huprine and rhein - that individually are endowed with very low activity against BACE-1. Examination of crystal structures reveals no appropriate binding site large enough to accommodate 1. Therefore we have examined the conformational flexibility of BACE-1 through extended molecular dynamics simulations, paying attention to the highly flexible region shaped by loops 8-14, 154-169 and 307-318. The analysis of the protein dynamics, together with studies of pocket druggability, has allowed us to detect the transient formation of a secondary binding site, which contains Arg307 as a key residue for the interaction with small molecules, at the edge of the catalytic cleft. The formation of this druggable 'floppy' pocket would enable the binding of multisite inhibitors targeting both catalytic and secondary sites. Molecular dynamics simulations of BACE-1 bound to huprine-rhein hybrid compounds support the feasibility of this hypothesis. The results provide a basis to explain the high inhibitory potency of the two enantiomeric forms of 1, together with the large dependence on the length of the oligomethylenic linker. Furthermore, the multisite hypothesis has allowed us to rationalize the inhibitory potency of a series of tacrine-chromene hybrid compounds, specifically regarding the apparent lack of sensitivity of the inhibition constant to the chemical modifications introduced in the chromene unit. Overall, these findings pave the way for the exploration of novel functionalities in the design of optimized BACE-1 multisite inhibitors

The XMM-Newton/INTEGRAL monitoring campaign of IGR J16318-4848

IGR J16318-4848 is the prototype and one of the more extreme examples of the new class of highly obscured Galactic X-ray sources discovered by INTEGRAL. A monitoring campaign on this source has been carried out by XMM-Newton and INTEGRAL, consisting in three simultaneous observations performed in February, March and August 2004. The long-term variability of the Compton-thick absorption and emission line complexes will be used to probe the properties of the circumstellar matter. A detailed timing and spectral analysis of the three observations is performed, along with the reanalysis of the XMM-Newton observation performed in February 2003. The results are compared with predictions from numerical radiative transfer simulations to derive the parameters of the circumstellar matter. Despite the large flux dynamic range observed (almost a factor 3 between observations performed a few months apart), the source remained bright (suggesting it is a persistent source) and Compton-thick (NH >1.2x10^24 cm-2). Large Equivalent Width (EW) emission lines from Fe Kalpha, Fe Kbeta and Ni Kalpha were present in all spectra. The addition of a Fe Kalpha Compton Shoulder improves the fits, especially in the 2004 observations. Sporadic occurrences of rapid X-ray flux risings were observed in three of the four observations. The Fe Kalpha light curve followed the continuum almost instantaneously, suggesting that the emission lines are produced by illumination of small-scale optically-thick matter around the high-energy continuum source. Using the iron line EW and Compton Shoulder as diagnostic of the geometry of the matter, we suggest that the obscuring matter is in a flattened configuration seen almost edge-on.Comment: accepted by Astronomy and Astrophysic

The binary mass ratio in the black hole transient MAXI J1820+070

We present intermediate resolution spectroscopy of the optical counterpart to the black hole X-ray transient MAXI J1820+070 (=ASASSN-18ey) obtained with the OSIRIS spectrograph on the 10.4-m Gran Telescopio Canarias. The observations were performed with the source close to the quiescent state and before the onset of renewed activity in August 2019. We make use of these data and K-type dwarf templates taken with the same instrumental configuration to measure the projected rotational velocity of the donor star. We find $v_{rot} \sin i = 84 \pm 5$ km s$^{-1}$ ($1\!-\!\sigma$), which implies a donor to black-hole mass ratio $q = {M_2}/{M_1} = 0.072 \pm 0.012$ for the case of a tidally locked and Roche-lobe filling donor star. The derived dynamical masses for the stellar components are $M_1 = (5.95 \pm 0.22)\sin ^{-3}i$ $M_\odot$ and $M_2 = (0.43 \pm 0.08) \sin^{-3}i$ $M_\odot$. The use of $q$, combined with estimates of the accretion disk size at the time of the optical spectroscopy, allows us to revise our previous orbital inclination constraints to $66^{\circ} < i < 81^{\circ}$. These values lead to 95% confidence level limits on the masses of $5.73 <M_1(M_\odot) < 8.34$ and $0.28 < M_2(M_\odot) < 0.77$. Adopting instead the $63 \pm 3^{\circ}$ orientation angle of the radio jet as the binary inclination leads to $M_1 = 8.48^{+0.79}_{-0.72} M_\odot$ and $M_2 = 0.61^{+0.13}_{-0.12} M_\odot$ ($1\!-\!\sigma$).Comment: 8 pages, 2 figures. Accepted for publication in ApJ

Unveiling optical signatures of outflows in accreting white dwarfs

Accreting white dwarfs are known to show signatures of wind-type outflows in the ultraviolet. At optical wavelengths, however, wind detections have only been reported for a few sources. We present GTC-10.4m optical spectroscopy of four accreting white dwarfs (BZ Cam, V751 Cyg, MV Lyr, and V425 Cas) observed during luminous epochs, when their optical emission is expected to be dominated by the accretion disc. We focused the analysis on four emission lines: H$\alpha$ and He I $\lambda$5876, $\lambda$6678, $\lambda$7065. Line profiles are complex and variable on short (minutes) and long (days to weeks) time scales, with transient absorption and emission components. Among them, we detect strong blue-shifted absorptions at $\gtrsim 1000$ km s$^{-1}$. These high-velocity components, present only in the blue wing of the emission lines, are observed in all four sources and could be associated with accretion disc winds. For MV Lyr and V425 Cas, these would represent the first detection of optical outflows in these objects, while in the case of BZ Cam and V751 Cyg, the presence of outflows has been previously reported. This study suggests that, in addition to ultraviolet winds, optical outflows might be also common in accreting white dwarfs. We discuss the observational properties of these winds and their possible similarity to those detected in accreting black holes and neutrons stars.Comment: Accepted for publication in A&

Optical spectroscopy of 4U 1812-12: an ultra-compact X-ray binary seen through an H II region

The persistent, low-luminosity neutron star X-ray binary 4U 1812-12 is a potential member of the scarce family of ultra-compact systems. We performed deep photometric and spectroscopic optical observations with the 10.4 m Gran Telescopio Canarias in order to investigate the chemical composition of the accreted plasma, which is a proxy for the donor star class. We detect a faint optical counterpart (g~25, r~23) that is located in the background of the outskirts of the Sharpless 54 H II region, whose characteristic nebular lines superimpose on the X-ray binary spectrum. Once this is corrected for, the actual source spectrum lacks hydrogen spectral features. In particular, the Halpha emission line is not detected, with an upper limit (3 sigma) on the equivalent width of <1.3 A. Helium (He I) lines are neither observed, albeit our constraints are not restrictive enough to properly test the presence of this element. We also provide stringent upper limits on the presence of emission lines from other elements, such as C and O, which are typically found in ultra-compact systems with C-O white dwarfs donors. The absence of hydrogen features, the persistent nature of the source at low luminosity, as well as the low optical to X-ray flux ratio confirm 4U 1812-12 as a compelling ultra-compact X-ray binary candidate, for which we tentatively propose a He-rich donor based on the optical spectrum and the detection of short thermonuclear X-ray bursts. In this framework, we discuss the possible orbital period of the system according to disc instability and evolutionary models.Comment: Accepted for publication in A&

The 1989 and 2015 outbursts of V404 Cygni: a global study of wind-related optical features

The black hole transient V404 Cygni exhibited a bright outburst in June 2015 that was intensively followed over a wide range of wavelengths. Our team obtained high time resolution optical spectroscopy (~90 s), which included a detailed coverage of the most active phase of the event. We present a database consisting of 651 optical spectra obtained during this event, that we combine with 58 spectra gathered during the fainter December 2015 sequel outburst, as well as with 57 spectra from the 1989 event. We previously reported the discovery of wind-related features (P-Cygni and broad-wing line profiles) during both 2015 outbursts. Here, we build diagnostic diagrams that enable us to study the evolution of typical emission line parameters, such as line fluxes and equivalent widths, and develop a technique to systematically detect outflow signatures. We find that these are present throughout the outburst, even at very low optical fluxes, and that both types of outflow features are observed simultaneously in some spectra, confirming the idea of a common origin. We also show that the nebular phases depict loop patterns in many diagnostic diagrams, while P-Cygni profiles are highly variable on time-scales of minutes. The comparison between the three outbursts reveals that the spectra obtained during June and December 2015 share many similarities, while those from 1989 exhibit narrower emission lines and lower wind terminal velocities. The diagnostic diagrams presented in this work have been produced using standard measurement techniques and thus may be applied to other active low-mass X-ray binaries.Comment: Accepted for publication in MNRAS. 23 pages paper, plus a 9 pages appendix with extra tables and figures. 18 figures are included in the paper and 8 in the appendi