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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction
The protein–protein interaction (PPI) between menin and mixed lineage leukemia (MLL) plays a critical role in acute leukemias, and inhibition of this interaction represents a new potential therapeutic strategy for MLL leukemias. We report development of a novel class of small-molecule inhibitors of the menin–MLL interaction, the hydroxy- and aminomethylpiperidine compounds, which originated from HTS of ~288000 small molecules. We determined menin–inhibitor co-crystal structures and found that these compounds closely mimic all key interactions of MLL with menin. Extensive crystallography studies combined with structure-based design were applied for optimization of these compounds, resulting in MIV-6R, which inhibits the menin–MLL interaction with IC 50 = 56 nM. Treatment with MIV-6 demonstrated strong and selective effects in MLL leukemia cells, validating specific mechanism of action. Our studies provide novel and attractive scaffold as a new potential therapeutic approach for MLL leukemias and demonstrate an example of PPI amenable to inhibition by small molecules.
Nature of the Mixed-Oxide Interface in Ceria–Titania Catalysts: Clusters, Chains, and Nanoparticles
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Amphoteric Nature of Sn in CdS Nanowires
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Increasing methane emissions from natural land ecosystems due to sea-level rise
Because methane (CH4) is currently the second most important greenhouse gas, it is important to accurately quantify CH4 emissions from terrestrial ecosystems. Different from many current modelling studies which focus on how CH4 emissions respond to a variety of environmental factors in land ecosystems, we analyzed how methane emitted from lands responded to sea-level increase (SLR) in this study. To do so, a large-scale surface water routing module was incorporated into our existing CH4 model and we designed an efficient simulation protocol to capture small variations in inundation extent due to SLR. Both the annual maximum inundation extent and CH4 emissions showed a steadily growing trend, increasing 1.21 × 105 km2 and 3.13 Tg CH4 /yr globally, respectively, in a 22-year SLR experiment during 1993-2014. Most of new inundation and methane source areas were located near rivers’ deltas and along the downstream reaches of rivers. The increase in inundation extent is primarily influenced by precipitation, channel geomorphic characteristics and topography of riverside area. The growth of CH4 emissions due to the SLR is largely determined by inundation extent but other factors such as temperature and carbon storage also played the important roles. Although the current SLR-induced increases in inundation extent and CH4 emissions only accounted for 1.0% and 1.3% of their global totals, they took 7.0% and 17.3% of the mean annual variability in both, respectively, during the study period. Considering SLR has a long-term but stable increasing trend, future SLR under potential climate change could play a more important role in evaluating dynamic of CH4 emissions.
Nature of the Band Gap and Origin of the Electro-/Photo-Activity of Co3O4
Co3O4 exhibits intriguing physical, chemical and catalytic properties and has demonstrated great potential for next-generation renewable energy applications. These interesting properties and promising applications are underpinned by its electronic structure and optical properties, which are unfortunately poorly understood and the subject of considerable debate over many years. Here, we unveil a consistent electronic structural description of Co3O4 by synergetic infrared optical and in situ photoemission spectroscopy as well as standard density functional theory calculations. In contrast to previous assumptions, we demonstrate a much smaller fundamental band gap, which is directly related to its efficient electro-/photoactivity. The present results may help to advance the fundamental understanding and provide guidance for the use of oxidematerials in photocatalysis and solar applications.
Electronic structure basis for enhanced overall water splitting photocatalysis with aluminum doped SrTiO 3 in natural sunlight
Aliovalently Al 3+ doped strontium titanate enables overall water splitting in type 1 baggie particle suspension reactors in direct sunlight.
The Nature of Electron Lone Pairs in BiVO4
The electronic structure of BiVO{sub 4} has been studied by x-ray photoelectron, x-ray absorption, and x-ray emission spectroscopies, in comparison with density functional theory calculations. Our results confirm both the direct band gap of 2.48 eV and that the Bi 6s electrons hybridize with O 2p to form antibonding 'lone pair' states at the top of the valence band. The results highlight the suitability of combining s{sup 2} and d{sup 0} cations to produce photoactive ternary oxides.
Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide
First-principles calculations of electrical conductivity (σ{sub o}) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta{sub 2}O{sub 5}, where each structure contains a neutral O monovacancy (V{sub O}{sup 0}). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each V{sub O}{sup 0} location. Bader charge decomposition using a commonality analysis approach based on the σ{sub o} distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic charge on the Ta subnetwork have a profound influence on σ{sub o}. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σ{sub o} in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized V{sub O}{sup 0} interaction with the a-Ta{sub 2}O{sub 5} network; conversely, delocalization of V{sub O}{sup 0} corresponds to metallic character and high σ{sub o}. The random network of a-Ta{sub 2}O{sub 5} provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σ{sub o}; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.
Nature of exciton transitions in hexagonal boron nitride
In contrast to other III-nitride semiconductors GaN and AlN, the intrinsic (or free) exciton transition in hexagonal boron nitride ( h -BN) consists of rather complex fine spectral features (resolved into six sharp emission peaks) and the origin of which is still unclear. In this work, the free exciton transition (FX) in h -BN bulk crystals synthesized by a solution method at atmospheric pressure has been probed by deep UV time-resolved photoluminescence (PL) spectroscopy. Based on the separations between the energy peak positions of the FX emission lines, the identical PL decay kinetics among different FX emission lines, and the known phonon modes in h -BN, we suggest that there is only one principal emission line corresponding to the direct intrinsic FX transition in h -BN, whereas all other fine features are a result of phonon-assisted transitions. The identified phonon modes are all associated with the center of the Brillouin zone. Our results offer a simple picture for the understanding of the fundamental exciton transitions in h -BN.
Discovering Mercury Protein Modifications in Whole Proteomes Using Natural Isotope Distributions Observed in Liquid Chromatography-Tandem Mass Spectrometry
The identification of peptides that result from post-translational modifications is critical for understanding normal pathways of cellular regulation as well as identifying damage from, or exposures to xenobiotics, i.e. the exposome. However, because of their low abundance in proteomes, effective detection of modified peptides by mass spectrometry (MS) typically requires enrichment to eliminate false identifications. We present a new method for confidently identifying peptides with mercury (Hg)-containing adducts that is based on the influence of mercury's seven stable isotopes on peptide isotope distributions detected by high-resolution MS. Using a pure protein and E. coli cultures exposed to phenyl mercuric acetate, we show the pattern of peak heights in isotope distributions from primary MS single scans efficiently identified Hg adducts in data from chromatographic separation coupled with tandem mass spectrometry with sensitivity and specificity greater than 90%. Isotope distributions are independent of peptide identifications based on peptide fragmentation (e.g. by SEQUEST), so both methods can be combined to eliminate false positives. Summing peptide isotope distributions across multiple scans improved specificity to 99.4% and sensitivity above 95%, affording identification of an unexpected Hg modification. We also illustrate the theoretical applicability of the method for detection of several less common elements including the essential element, selenium, as selenocysteine in peptides.
THE DISCOVERY AND NATURE OF THE OPTICAL TRANSIENT CSS100217:102913+404220
We report on the discovery and observations of the extremely luminous optical transient CSS100217:102913+404220 (CSS100217 hereafter). Spectroscopic observations showed that this transient was coincident with a galaxy at redshift z = 0.147 and reached an apparent magnitude of V {approx} 16.3. After correcting for foreground Galactic extinction we determine the absolute magnitude to be M{sub V} = -22.7 approximately 45 days after maximum light. Over a period of 287 rest-frame days, this event had an integrated bolometric luminosity of 1.3 x 10{sup 52} erg based on time-averaged bolometric corrections of {approx}15 from V- and R-band observations. Analysis of the pre-outburst Sloan Digital Sky Survey (SDSS) spectrum of the source shows features consistent with a narrow-line Seyfert 1 galaxy. High-resolution Hubble Space Telescope and Keck follow-up observations show that the event occurred within 150 pc of the nucleus of the galaxy, suggesting a possible link to the active nuclear region. However, the rapid outburst along with photometric and spectroscopic evolution are much more consistent with a luminous supernova. Line diagnostics suggest that the host galaxy is undergoing significant star formation. We use extensive follow-up of the event along with archival Catalina Sky Survey NEO search and SDSS data to investigate the three most likely sources of such an event: (1) an extremely luminous supernova, (2) the tidal disruption of a star by the massive nuclear black hole, and (3) variability of the central active galactic nucleus (AGN). We find that CSS100217 was likely an extremely luminous Type IIn supernova and occurred within the range of the narrow-line region of an AGN. We discuss how similar events may have been missed in past supernova surveys because of confusion with AGN activity.
UNVEILING THE NATURE OF THE UNIDENTIFIED GAMMA-RAY SOURCES. V. ANALYSIS OF THE RADIO CANDIDATES WITH THE KERNEL DENSITY ESTIMATION
Nearly one-third of the γ-ray sources detected by Fermi are still unidentified, despite significant recent progress in this area. However, all of the γ-ray extragalactic sources associated in the second Fermi-LAT catalog have a radio counterpart. Motivated by this observational evidence, we investigate all the radio sources of the major radio surveys that lie within the positional uncertainty region of the unidentified γ-ray sources (UGSs) at a 95% level of confidence. First, we search for their infrared counterparts in the all-sky survey performed by the Wide-field Infrared Survey Explorer (WISE) and then we analyze their IR colors in comparison with those of the known γ-ray blazars. We propose a new approach, on the basis of a two-dimensional kernel density estimation technique in the single [3.4] – [4.6] – [12] μm WISE color-color plot, replacing the constraint imposed in our previous investigations on the detection at 22 μm of each potential IR counterpart of the UGSs with associated radio emission. The main goal of this analysis is to find distant γ-ray blazar candidates that, being too faint at 22 μm, are not detected by WISE and thus are not selected by our purely IR-based methods. We find 55 UGSs that likely correspond to radio sources with blazar-like IR signatures. An additional 11 UGSs that have blazar-like IR colors have been found within the sample of sources found with deep recent Australia Telescope Compact Array observations.
A model for dark matter, naturalness and a complete gauge unification
We consider dark matter in a minimal extension of the Standard Model (SM) which breaks electroweak symmetry dynamically and leads to a complete unification of the SM and technicolor coupling constants. The unification scale is determined to be M{sub U}≈2.2×10{sup 15} GeV and the unified coupling α{sub U}≈0.0304. Moreover, unification strongly suggest that the technicolor sector of the model must become strong at the scale of O(TeV). The model also contains a tightly constrained sector of mixing neutral fields stabilized by a discrete symmetry. We find the lightest of these states can be DM with a mass in the range m{sub DM}≈30–800 GeV. We find a large set of parameters that satisfy all available constraints from colliders and from dark matter search experiments. However, most of the available parameter space is within the reach of the next generation of DM search experiments. The model is also sensitive to a modest improvement in the measurement of the precision electroweak parameters.
RKKY interaction and the nature of the ground state of double dots in parallel
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