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At least 19 records

Materials Data on HoAg by Materials Project

HoAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ho–Ag bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗

The haloes and environments of nearby galaxies ( HERON ) – III. A 45-kpc spiral structure in the GLSB galaxy UGC 4599

ABSTRACT We use a 0.7-m telescope in the framework of the Halos and Environments of Nearby Galaxies (HERON) survey to probe low surface brightness (LSB) structures in nearby galaxies. One of our targets, UGC 4599, is usually classified as an early-type galaxy surrounded by a blue ring making it a potential Hoag’s Object analogue. Prior photometric studies of UGC 4599 were focused on its bright core and the blue ring. However, the HERON survey allows us to study its faint extended regions. With an 8-h integration, we detect an extremely faint outer disc with an extrapolated central surface brightness of μ0, d(r) = 25.5 mag arcsec−2 down to 31 mag arcsec−2 and a scale length of 15 kpc. We identify two distinct spiral arms of pitch angle ∼6○ surrounding the ring. The spiral arms are detected out to ∼45 kpc in radius and the faint disc continues to ∼70 kpc. These features are also seen in the GALEX far- and near-ultraviolet bands, in a deep u-band image from the 4.3-m Lowell Discovery Telescope (which reveals inner spiral structure emerging from the core), and in H i. We compare this galaxy to ordinary spiral and elliptical galaxies, giant low surface brightness (GLSB) galaxies, and Hoag’s Object itself using several standard galaxy scaling relations. We conclude that the pseudo-bulge and disc properties of UGC 4599 significantly differ from those of Hoag’s Object and of normal galaxies, pointing toward a GLSB galaxy nature and filamentary accretion of gas to generate its outer disc.

Astronomy & Astrophysics↗

Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language

The computation of two-electron repulsion integrals (ERIs) is often the most expensive step of integral-direct self-consistent field methods. Formally it scales as O(N 4 ), where N is the number of Gaussian basis functions used to represent the molecular wave function. In practice, this scaling can be reduced to O(N 2 ) or less by neglecting small integrals with screening methods. The contributions of the ERIs to the Fock matrix are of Coulomb (J) and exchange (K) type and require separate algorithms to compute matrix elements efficiently. We previously implemented highly efficient GPU-accelerated J-matrix and K-matrix algorithms in the electronic structure code TeraChem. Although these implementations supported the use of multiple GPUs on a node, they did not support the use of multiple nodes. This presents a key bottleneck to cutting-edge ab initio simulations of large systems, e.g., excited state dynamics of photoactive proteins. We present our implementation of multinode multi-GPU J- and K-matrix algorithms in TeraChem using the Regent programming language. Regent directly supports distributed computation in a task-based model and can generate code for a variety of architectures, including NVIDIA GPUs. We demonstrate multinode scaling up to 45 GPUs (3 nodes) and benchmark against hand-coded TeraChem integral code. Finally, we also outline our metaprogrammed Regent implementation, which enables flexible code generation for integrals of different angular momenta.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Discovery of GuaB inhibitors with efficacy against Acinetobacter baumannii infection

ABSTRACT Guanine nucleotides are required for growth and viability of cells due to their structural role in DNA and RNA, and their regulatory roles in translation, signal transduction, and cell division. The natural antibiotic mycophenolic acid (MPA) targets the rate-limiting step inde novoguanine nucleotide biosynthesis executed by inosine-5´-monophosphate dehydrogenase (IMPDH). MPA is used clinically as an immunosuppressant, but whetherin vivoinhibition of bacterial IMPDH (GuaB) is a valid antibacterial strategy is controversial. Here, we describe the discovery of extremely potent small molecule GuaB inhibitors (GuaBi) specific to pathogenic bacteria with a low frequency of on-target spontaneous resistance and bactericidal efficacyin vivoagainstAcinetobacter baumanniimouse models of infection. The spectrum of GuaBi activity includes multidrug-resistant pathogens that are a critical priority of new antibiotic development. Co-crystal structures ofA. baumannii, Staphylococcus aureus, andEscherichia coliGuaB proteins bound to inhibitors show comparable binding modes of GuaBi across species and identifies key binding site residues that are predictive of whole-cell activity across both Gram-positive and Gram-negative clades of Bacteria. The clearin vivoefficacy of these small molecule GuaB inhibitors in a model ofA. baumanniiinfection validates GuaB as an essential antibiotic target. IMPORTANCE The emergence of multidrug-resistant bacteria worldwide has renewed interest in discovering antibiotics with novel mechanism of action. For the first time ever, we demonstrate that pharmacological inhibition ofde novoguanine biosynthesis is bactericidal in a mouse model ofAcinetobacter baumanniiinfection. Structural analyses of novel inhibitors explain differences in biochemical and whole-cell activity across bacterial clades and underscore why this discovery may have broad translational impact on treatment of the most recalcitrant bacterial infections.

Microbiology↗

RELICS: A Very Large ( θ E ~ 40") Cluster Lens—RXC J0032.1+1808

Extensive surveys with the Hubble Space Telescope over the past decade, targeting some of the most massive clusters in the sky, have uncovered dozens of galaxy cluster strong lenses. The massive cluster strong-lens scale is typically θ E ~ 10'' to ~30''–35'', with only a handful of clusters known with Einstein radii θ E ~ 40'' or above (for z source = 2, nominally). Here we report another very large cluster lens, RXC J0032.1+1808 (z = 0.3956), the second-richest cluster in the redMapper cluster catalog and the 85th most massive cluster in the Planck Sunyaev–Zel'dovich catalog. With our light-traces-mass and fully parametric approaches, we construct strong-lensing models based on 18 multiple images of five background galaxies newly identified in the Hubble data, mainly from the Reionization Lensing Cluster Survey (RELICS), in addition to a known sextuply imaged system in this cluster. Furthermore, we compare these models to Lenstool and GLAFIC models that were produced independently as part of the RELICS program. All models reveal a large effective Einstein radius of θ E ≃ 40'' (z source = 2), owing to the obvious concentration of substructures near the cluster center. Although RXC J0032.1+1808 has a very large critical area and high lensing strength, only three magnified high-redshift candidates are found within the field targeted by RELICS. Nevertheless, we expect many more high-redshift candidates will be seen in wider and deeper observations with Hubble or the James Webb Space Telescope. Finally, the comparison between several algorithms demonstrates that the total error budget is largely dominated by systematic uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗

Cost goals

Cost goal activities for the point focusing parabolic dish program are reported. Cost goals involve three tasks: (1) determination of the value of the dish systems to potential users; (2) the cost targets of the dish system are set out; (3) the value side and cost side are integrated to provide information concerning the potential size of the market for parabolic dishes. The latter two activities are emphasized.

Hoag, J.↗

A 'cluster' of quasi-stellar objects near M82

The discovery of a cluster of three quasars near the peculiar Irr/Sc galaxy M82 is reported. The three objects were detected by the grism technique to lie in a relatively compact group southeast of M82, with similar redshifts and emission line ratios. Image dissector scanner observations were performed to confirm the nature of the sources as quasars and the quasar redshifts of approximately 2. Consideration of the probability of the chance occurrence of three quasars at this redshift within an angular distance of less than 3.6 arcmin leads to the conclusion that the three quasars are physically associated with each other. If the redshifts of these objects are interpreted as cosmological, then they may make up a cluster of quasars of dimensions comparable to those of galactic clusters. If, on the other hand, the quasars are at the distance of M82, then the noncosmological process which produces their redshifts must be capable of producing them within a narrow range.

Burbidge, E. M.↗