The Mycobacterium tuberculosis trifunctional enzyme (MtTFE) is an α2β2 tetrameric enzyme in which the α-chain harbors the 2E-enoyl-CoA hydratase (ECH) and 3S-hydroxyacyl-CoA dehydrogenase (HAD) active sites, and the β-chain provides the 3-ketoacyl-CoA thiolase (KAT) active site. Linear, medium-chain and long-chain 2E-enoyl-CoA molecules are the preferred substrates of MtTFE. Previous crystallographic binding and modeling studies identified binding sites for the acyl-CoA substrates at the three active sites, as well as the NAD binding pocket at the HAD active site. These studies also identified three additional CoA binding sites on the surface of MtTFE that are different from the active sites. It has been proposed that one of these additional sites could be of functional relevance for the substrate channeling (by surface crawling) of reaction intermediates between the three active sites. Here, 226 fragments were screened in a crystallographic fragment-binding study of MtTFE crystals, resulting in the structures of 16 MtTFE–fragment complexes. Analysis of the 121 fragment-binding events shows that the ECH active site is the `binding hotspot' for the tested fragments, with 41 binding events. The mode of binding of the fragments bound at the active sites provides additional insight into how the long-chain acyl moiety of the substrates can be accommodated at their proposed binding pockets. In addition, the 20 fragment-binding events between the active sites identify potential transient binding sites of reaction intermediates relevant to the possible channeling of substrates between these active sites. These results provide a basis for further studies to understand the functional relevance of the latter binding sites and to identify substrates for which channeling is crucial.

β-Glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharo­lyticus (Bgl1) has been denoted as having an attractive catalytic profile for various industrial applications. Bgl1 catalyses the final step of in the decomposition of cellulose, an unbranched glucose polymer that has attracted the attention of researchers in recent years as it is the most abundant renewable source of reduced carbon in the biosphere. With the aim of enhancing the thermostability of Bgl1 for a broad spectrum of biotechnological processes, it has been subjected to structural studies. Crystal structures of Bgl1 and its complex with glucose were determined at 1.47 and 1.95 Å resolution, respectively. Bgl1 is a member of glycosyl hydrolase family 1 (GH1 superfamily, EC 3.2.1.21) and the results showed that the 3D structure of Bgl1 follows the overall architecture of the GH1 family, with a classical (β/α)8 TIM-barrel fold. Comparisons of Bgl1 with sequence or structural homologues of β-glucosidase reveal quite similar structures but also unique structural features in Bgl1 with plausible functional roles.

The title compound, C12H10N2O3, was obtained by the de­acetyl­ation reaction of 1-(6-amino-5-nitro­naphthalen-2-yl)ethanone in a concentrated sulfuric acid methanol solution. The mol­ecule comprises a naphthalene ring system bearing an acetyl group (C-3), an amino group (C-7), and a nitro group (C-8). In the crystal, the mol­ecules are assembled into a two-dimensional network by N⋯H/H⋯N and O⋯H/H⋯O hydrogen-bonding inter­actions. n–π and π–π stacking inter­actions are the dominant inter­actions in the three-dimensional crystal packing. Hirshfeld surface analysis indicates that the most important contributions are from O⋯H/H⋯O (34.9%), H⋯H (33.7%), and C⋯H/H⋯C (11.0%) contacts. The energies of the frontier mol­ecular orbitals were computed using density functional theory (DFT) calculations at the B3LYP-D3BJ/def2-TZVP level of theory and the LUMO–HOMO energy gap of the mol­ecule is 3.765 eV.

The title mol­ecule, C18H26O4, consists of two symmetrical halves related by the inversion centre at the mid-point of the central –C—C– bond. The hexene ring adopts an envelope conformation. In the crystal, the mol­ecules are connected into dimers by C—H⋯O hydrogen bonds with R22(8) ring motifs, forming zigzag ribbons along the b-axis direction. According to a Hirshfeld surface analysis, H⋯H (68.2%) and O⋯H/H⋯O (25.9%) inter­actions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported mol­ecular weight and density.

Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)meth­yl]pyridine (L) yielded (LH)2[Th(NO3)6] or (C14H13N4)2[Th(NO3)6] (1), instead of the expected mixed-ligand complex [Th(NO3)4L2], which was detected in the mass spectrum of 1. In the structure, the [Th(NO3)6]2− anions display an icosa­hedral coordination geometry and are connected by LH+ cations through C—H⋯O hydrogen bonds. The LH+ cations inter­act via N—H⋯N hydrogen bonds. Hirshfeld surface analysis indicates that the most important inter­actions are O⋯H/H⋯O hydrogen-bonding inter­actions, which represent a 55.2% contribution.

In the title compound, C33H29ClN2O2, the two piperidine rings of the di­aza­bicyclo moiety adopt distorted-chair conformations. Inter­molecular C—H⋯π inter­actions are mainly responsible for the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most to the crystal packing (52.3%). The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined mol­ecular structure in the solid state.

The two mol­ecules in the asymmetric unit of the title compound, C23H24N2O2S, have a structural overlap with an r.m.s. deviation of 0.82 Å. The piperidine rings adopt a distorted boat conformation. Intra- and inter­molecular C—H⋯O hydrogen bonds are responsible for the cohesion of the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis. The mol­ecular structure optimized by density functional theory (DFT) at the B3LYP/6–311++G(d,p)level is compared with the experimentally determined mol­ecular structure in the solid state.

In the title compound, C25H17NO3, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benz­yloxy group is −174.8 (2)° establishing an anti-type conformation. The dihedral angles between the ten-membered cyanona­phthalene ring and the aromatic ring of the phenyl benzoate and the benz­yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz­yloxy fragments is 72.30 (13)°. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions forming S(4) chains propagating parallel to [010]. The packing is consolidated by three C—H⋯π inter­actions and two π–π stacking inter­actions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis. The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Mol­ecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of −9.5 kcal mol−1.

Time-resolved high-energy X-ray diffraction was used during growth of ultrathin NixFe3−xO4 films with varying Ni content (0 ≤ x ≤ 1.5) deposited on MgO(001) substrates by reactive molecular beam epitaxy, providing an insight into the growth dynamics of these films. In order to obtain structural information, reciprocal-space maps were recorded and the temporal evolution of the Bragg peaks specific to the octahedral and tetrahedral lattice sites of the inverse spinel structure of NixFe3−xO4 was observed during growth of the films. A time delay, corresponding to a coverage of 1.2–1.8 nm, between the appearance of the Bragg reflections originating from octahedral sites and reflections originating exclusively from tetrahedral sites indicates that the ferrite films grow in two stages. In the initial growth phase, a rock salt interface layer is formed. Afterwards, a structural transition occurs and the films grow in an inverse spinel structure. The thickness of the initial rock salt phase was found to increase with Ni content and to be responsible for atypical strain in the thin films. Films with Ni contents x > 1 do not show a structural transition. These films remain in a (deficient) rock salt structure consisting of a mixed Ni–Fe oxide and do not form a spinel structure at all. They show an increased number of NiO clusters as detected by X-ray photoelectron spectroscopy of the valence band, accompanied by a significant roughening of the films.

Low-energy electron diffraction patterns contain precise information about the structure of the surface studied. However, retrieving the real space lattice periodicity from complex diffraction patterns is challenging, especially when the modeled patterns originate from superlattices with large unit cells composed of several symmetry-equivalent domains without a simple relation to the substrate. This work presents ProLEED Studio software, built to provide simple, intuitive and precise modeling of low-energy electron diffraction patterns. The interactive graphical user interface allows real-time modeling of experimental diffraction patterns, change of depicted diffraction spot intensities, visualization of different diffraction domains, and manipulation of any lattice points or diffraction spots. The visualization of unit cells, lattice vectors, grids and scale bars as well as the possibility of exporting ready-to-publish models in bitmap and vector formats significantly simplifies the modeling process and publishing of results.

Portland cements (PCs) and cement blends are multiphase materials of different fineness, and quantitatively analysing their hydration pathways is very challenging. The dissolution (hydration) of the initial crystalline and amorphous phases must be determined, as well as the formation of labile (such as ettringite), reactive (such as portlandite) and amorphous (such as calcium silicate hydrate gel) components. The microstructural changes with hydration time must also be mapped out. To address this robustly and accurately, an innovative approach is being developed based on in situ measurements of pastes without any sample conditioning. Data are sequentially acquired by Mo Kα1 laboratory X-ray powder diffraction (LXRPD) and microtomography (µCT), where the same volume is scanned with time to reduce variability. Wide capillaries (2 mm in diameter) are key to avoid artefacts, e.g. self-desiccation, and to have excellent particle averaging. This methodology is tested in three cement paste samples: (i) a commercial PC 52.5 R, (ii) a blend of 80 wt% of this PC and 20 wt% quartz, to simulate an addition of supplementary cementitious materials, and (iii) a blend of 80 wt% PC and 20 wt% limestone, to simulate a limestone Portland cement. LXRPD data are acquired at 3 h and 1, 3, 7 and 28 days, and µCT data are collected at 12 h and 1, 3, 7 and 28 days. Later age data can also be easily acquired. In this methodology, the amounts of the crystalline phases are directly obtained from Rietveld analysis and the amorphous phase contents are obtained from mass-balance calculations. From the µCT study, and within the attained spatial resolution, three components (porosity, hydrated products and unhydrated cement particles) are determined. The analyses quantitatively demonstrate the filler effect of quartz and limestone in the hydration of alite and the calcium aluminate phases. Further hydration details are discussed.

Moderna says recently completed studies have found its vaccine to have a neutralizing effect against all COVID-19 variants tested, including the delta variant.; Credit: Fred Tanneau/AFP via Getty Images

Studies have found that Moderna's COVID-19 vaccine is effective against several variants of concern, including the delta variant, the biotech company announced.

Moderna said Tuesday that recently completed studies have found the vaccine to have a neutralizing effect against all COVID-19 variants tested, including the beta, delta, eta and kappa variants.

While still highly effective against the delta variant, the study showed the vaccine was less effective against it and certain other variants than against the original strain of the virus.

The antibody response against the delta variant was about two times weaker than against the ancestral strain of the virus.

The news echoes other findings that the Moderna and Pfizer vaccines are highly effective against the delta variant. A study published this month in Nature found that Pfizer's vaccine was able to neutralize variants including delta, though at somewhat reduced strength.

"These new data are encouraging and reinforce our belief that the Moderna COVID-19 Vaccine should remain protective against newly detected variants," Stéphane Bancel, Moderna's chief executive officer, said in a statement. "These findings highlight the importance of continuing to vaccinate populations with an effective primary series vaccine."

The company also said it is developing a booster candidate: a 50-50 mix of its currently authorized COVID-19 vaccine and another messenger RNA vaccine it has developed.

The delta variant is spreading fast

The delta variant is the fast-moving form of the coronavirus that is now found in 96 countries, including the United States.

Last week, Dr. Anthony Fauci of the National Institutes of Health said the delta variant is "currently the greatest threat in the U.S. to our attempt to eliminate COVID-19," noting that the proportion of infections being caused by the variant is doubling every two weeks.

The delta variant is now infecting at least 1 out of every 5 people who get the virus in the United States. In some sections of the country, the variant is already far more common, particularly in parts of the Midwest and West. At its current pace, the delta variant is expected to be the dominant virus in the U.S. within weeks.

Dr. Maria Van Kerkhove, an infectious disease expert at the World Health Organization, called the delta variant "incredibly transmissible."

"These viruses are becoming more fit. The virus is evolving, and this is natural," she told NPR's Morning Edition. "It's more transmissible than the alpha variant, so we need to just do all we can to prevent as many infections as we can and do what we can do to reduce the spread."

This content is from Southern California Public Radio. View the original story at SCPR.org.

Sherman Institute, built in the Mission Revival architectural style, enrolled its first students on Sept. 9, 1902.; Credit: SHERMAN INDIAN MUSEUM

Earlier this month, Secretary of the Interior Deb Haaland announced an effort to search federal boarding schools for burial sites of Native American kids. 

The effort is similar to the one in Canada, which found the remains of up to 751 people, likely mostly children, at an unmarked grave in a defunct school in the province of Saskatchewan.  

We dive into the history of American Indian Boarding Schools, as well as their evolution and what the schools that still exist, including Sherman Institute High School in California, look like today.

Guests:

Brenda Child, professor of American Studies and American Indian Studies at the University of Minnesota; she is the author of many books, including “Boarding School Seasons: American Indian Families, 1900-1940” (University of Nebraska Press, 2000)

Amanda Wixon, curator at the Sherman Indian Museum, which is on the campus of Sherman Indian High School; assistant curator at Autry museum of the American West; PhD candidate in history at UC Riverside where her research is in Native American history, especially federal boarding schools and the carceral aspects of the Sherman Institute

This content is from Southern California Public Radio. View the original story at SCPR.org.

WHEN:Wednesday, October 21Time: 11am PT / 2pm ET Join Now!>> SPONSORED BY: Citrix Online Audio Services GroupJoin us for this FREE live webcast to hear Marc Beattie of Wainhouse Research as he...

Evidence exists linking three cancers and two other health problems with chemicals used in herbicides in the Vietnam War, a committee of the Institute of Medicine (IOM) has concluded.

The federal government should not increase the maximum level of copper allowed in drinking water, because higher levels could lead to liver poisoning in infants and children with certain genetic disorders.

A limited body of evidence suggests an association between military service and later development of amyotrophic lateral sclerosis (ALS), a rare but fatal neurodegenerative disorder, says a new report from the Institute of Medicine.

The U.S. Environmental Protection Agency (EPA) carries out experiments in which volunteer participants agree to be intentionally exposed by inhalation to specific pollutants at restricted concentrations over short periods to obtain important information about the effects of outdoor air pollution on human health.

A new congressionally mandated report from the National Academies of Sciences, Engineering, and Medicine takes a comprehensive look at evidence on the human health effects of e-cigarettes.

A new report from the National Academies of Sciences, Engineering, and Medicine examines evidence on whether providing permanent supportive housing (PSH) – a combination of stable housing and supportive services -- to individuals who are experiencing homelessness improves their health.

Although the immediate side effects of antimalarial drugs are widely recognized, few studies were designed specifically to examine health problems that might occur or persist months or years after people stopped taking them.

Over the next five years, the U.S. Department of Defense’s Biological Threat Reduction Program (BTRP) should encourage and be among co-leaders in the federal government’s development of an enduring interagency mechanism to address an array of biological threats – including natural disease outbreaks, accidental releases, and intentional attacks -- to deployed U.S. forces and to the nation itself, says a new report from the National Academies of Sciences, Engineering, and Medicine

The National Academies of Sciences, Engineering, and Medicine announced today that, following a national search, Elizabeth Eide has been named executive director of its Division on Earth and Life Studies (DELS).

A new rapid expert consultation from the Societal Experts Action Network identifies promising strategies to make the adoption of protective behaviors against COVID-19, such as wearing a mask or regularly washing your hands, more likely.

The current body of evidence on dementia care does not reflect the experiences of diverse populations, including people of different races, ethnicities, ages, genders, sexual orientations, and abilities, says a new report from the National Academies of Sciences, Engineering, and Medicine.

The National Institutes of Health should adopt new practices and standardized language to collect data about sex, gender identity, and sexual orientation from survey respondents or research participants. Better measurements will improve data quality, as well as NIH’s ability to identify and understand LGBTQI+ populations.

The Institute of Education Sciences should make changes to research activities at the National Center for Education Research and National Center for Special Education Research to meet new priorities in education, including improving equity and the usefulness of research.

The Gulf Research Program is providing awards totaling nearly $900K to five universities for the creation of interdisciplinary architectural studio design courses that engage with the unique features of the Gulf of Mexico region, such as offshore energy safety, environmental protection and stewardship, and Gulf health and resilience.

The Triennial Conference of the InterAcademy Partnership and the Worldwide Meeting of Young Academies will take place Nov. 1-3. The conference will convene the world’s senior and young science academies to explore how to make research structures and processes more inclusive, effective, and sustainable.

Chartered accountancy firm LB Jha & Co claimed that 'LBJ Audit Ez' is a "breakthrough" for it as it can interpret a huge quantum of data necessary for scrutinising books of large corporations

Make your audio meetings are more inclusive, easier to participate in and easier to manage. With HD quality voice, noise suppression and voice separation, our new BT MeetMe with Dolby Voice service takes audio conferencing to a different level. And because this is an IP call, it complements your Unified Communications strategy. Integrating with Cisco WebEx and Microsoft Lync, so that you can use it with what you have already invested in and save money on access costs.

Prashant Kumar on Tuesday said the security arrangements at the Mahakumbh Mela will be equipped with advanced technology, including the use of Artificial Intelligence (AI). After a review meeting on preparations for the Mahakumbh Mela with Chief Secretary Manoj Kumar Singh, the DGP told reporters, "Our control room will have data of around 1 million suspicious individuals, and we will closely monitor all types of anti-social elements."

The more plant personnel who participate in your facility’s food safety audit, the better. These educational experiences allow your staff to engage with the audit process and improve their food safety knowledge.

Tate & Lyle PLC has achieved Non-GMO Project verification for 18 starch ingredients, including the entire line of CLARIA Functional Clean-Label Starches.

Our sister mag Refrigerated & Frozen Foods has released its annual ranking of the largest frozen food companies in the U.S.

Online reviews are essential for contractors, as low ratings can hinder local leads. To boost visibility, it's important not just to gather reviews but also to incorporate mini case studies into your marketing strategy.

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Job safety audits can mitigate the risk of accidents. But many rely on slow processes designed with compliance.

The Future Security and Safety summit, and the Fire Protection and Technology Summit agendas are in place, with several speakers confirmed.

When it comes to recycling, studies show that consumers express concerns about recycling success in the United States, but companies are looking to change that through education, awareness and improved access.

This trailblazing brand announces release of HAKII MIXV - wearable headphones in visor style.

Season 2 of the Tomorrow's A New Day audio drama podcast releases on January 18, 2023. Tomorrow's A New Day centers on The Abernathys, Old Cove's most privileged family.

Two-time Daytime Emmy winner Rick A Clifton will be directing the season one 10-episode arc produced by series creator Aaron Wallis.

Mudit Sood serves as a cellular firmware verification architect at Apple

The BG-ADAMO-4KDA is currently one of the few PTZ cameras in the world equipped with the all-new Dante AV-H network-based production software by Audinate.

Applied their Light field 3D signage technology to create a more realistic exhibition viewing

The joint offering allows organizations to easily find the best media for any use.

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