Search

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

ABSTRACTThe agricultural sugarcane residues, bagasse and straws, can be used for second-generation ethanol (2GE) production by the cellulose conversion into glucose (saccharification). However, the lignin content negatively impacts the saccharification process. This polymer is mainly composed of guaiacyl (G), hydroxyphenyl (H), and syringyl (S) units, the latter formed in the ferulate 5-hydroxylase (F5H) branch of the lignin biosynthesis pathway. We have generated transgenic lines overexpressing ShF5H1 under the control of the C4H (cinnamate 4-hydroxylase) rice promoter, which led to a significant increase of up to 160% in the S/G ratio and 63% in the saccharification efficiency in leaves. Nevertheless, the content of lignin was unchanged in this organ. In culms, neither the S/G ratio nor sucrose accumulation was altered, suggesting that ShF5H1 overexpression would not affect first-generation ethanol production. Interestingly, the bagasse showed a significantly higher fiber content. Our results indicate that the tissue-specific manipulation of the biosynthetic branch leading to S unit formation is industrially advantageous and has established a foundation for further studies aiming at refining lignin modifications. Thus, the ShF5H1 overexpression in sugarcane emerges as an efficient strategy to improve 2GE production from straw.

Abstract Background Cigarette smoking has major detrimental effects on oral health. Tobacco interventions in dental settings are effective, but rarely delivered. The American Dental Hygienists Association recommends that oral health providers: Ask patients about tobacco use, Advise quitting tobacco use, and Refer to state quitlines (Ask-Advise-Refer; AAR). While AAR connects patients to counseling, it does not directly connect patients to medication. Nicotine replacement therapy sampling (NRTS) is an empirically supported intervention to provide starter packs of nicotine replacement therapy (NRT) to people who smoke. NRTS combined with AAR could be an effective tobacco treatment intervention for dental settings. Methods This manuscript describes the study protocol for the Free Samples for Health (FreSH) study, a group randomized clinical trial testing the effectiveness of NRTS + AAR vs. AAR alone on long-term smoking abstinence. Fifty dental practices in the Midwest and Northeast nodes of the National Dental Practice-Based Research Network are randomly assigned to provide AAR and either a 2-week supply of 14-mg nicotine patches and 4-mg nicotine lozenges (NRTS condition) or an electric toothbrush (ET condition). Approximately 1,200 patients who currently smoke—regardless of interest in quitting— are recruited during dental visits. Participants complete a baseline survey in-person, then after visit, 1-, 3-, and 6-month follow-up surveys remotely. The primary outcome is carbon monoxide-confirmed 7-day point prevalence abstinence from combustible tobacco measured at 6 months post-enrollment. Secondary outcomes include: 24-h intentional quit attempts, change in cigarettes smoked per day, NRT utilization, attitudes toward NRT, intention to use NRT, and intention to quit smoking. A key informant process evaluation and cost effectiveness analysis will provide information for future implementation of NRTS. Discussion This is the first clinical trial to assess the effectiveness of NRTS on promoting smoking cessation in dental settings. If effective, this treatment could be implemented to increase the provision of smoking cessation interventions in dental settings to provide an additional treatment access point for people who smoke. Trial Registration. Registered at ClincalTrials.gov (NCT05627596) on 11/25/2022.

Abstract Due to their interactions with the neurovasculature, microglia are implicated in maladaptive responses to hypobaric hypoxia at high altitude (HA). To explore these interactions at HA, pharmacological depletion of microglia with the colony-stimulating factor-1 receptor inhibitor, PLX5622, was employed in male C57BL/6J mice maintained at HA or sea level (SL) for 3-weeks, followed by assessment of ex-vivo hippocampal long-term potentiation (LTP), fear memory recall and microglial dynamics/physiology. Our findings revealed that microglia depletion decreased LTP and reduced glucose levels by 25% at SL but did not affect fear memory recall. At HA, the absence of microglia did not significantly alter HA associated deficits in fear memory or HA mediated decreases in peripheral glucose levels. In regard to microglial dynamics in the cortex, HA enhanced microglial surveillance activity, ablation of microglia resulted in increased chemotactic responses and decreased microglia tip proliferation during ball formation. In contrast, vessel ablation increased cortical microglia tip path tortuosity. In the hippocampus, changes in microglial dynamics were only observed in response to vessel ablation following HA. As the hippocampus is critical for learning and memory, poor hippocampal microglial context-dependent adaptation may be responsible for some of the enduring neurological deficits associated with HA.

In 1908, Felix Klein suggested that to mend the discontinuity that prospective secondary teachers face, university instruction must account for teachers' needs. More than a century later, problems of discontinuity remain. Our project addresses the dilemma of discontinuity in university mathematics courses through simulating core teaching practices in mathematically intensive ways. In other words, we interpret teachers' needs to include integrating content and pedagogy. We argue that doing so has the potential to impact teachers' competence. To make this argument, we report findings from the Mathematics of Doing, Understanding, Learning, and Educating for Secondary Schools (MODULE(S2)) project. The results are based on data from 324 prospective secondary mathematics teachers (PSMTs) enrolled in courses using curricular materials developed by the project in four content areas (algebra, geometry, modeling, and statistics). We operationalized competence in terms of PSMTs' content knowledge for teaching and their motivation for enacting core teaching practices. We examined pre- and post-term data addressing these constructs. We found mean increases in PSMTs' outcomes in content knowledge for teaching and aspects of motivation.

BackgroundFasting levels of glucagon are known to be elevated in youth and adults with type 2 diabetes mellitus (T2D). Children and adolescents with obesity were previously reported to show increasing fasting and post-glucose-challenge hyperglucagonemia across the spectrum of glucose tolerance, while no data are available in those with impaired fasting glucose (IFG).Materials and methodsIndividuals from the Beta-JUDO study population (Uppsala and Salzburg 2010–2016) (n=101, age 13.3 ± 2.8, m/f =50/51) were included (90 with overweight or obesity, 11 with normal weight). Standardized OGTT were performed and plasma glucose, glucagon and insulin concentrations assessed at baseline, 5, 10, 15, 30, 60, 90 and 120 minutes. Patients were grouped according to their glycemic state in six groups with normal glucose metabolism (NGM) and normal weight (NG-NW), NGM with obesity or overweight (NG-O), impaired glucose tolerance (IGT), impaired fasting glucose (IFG), IGT+IFG and T2D, and in two groups with NGM and impaired glucose metabolism (IGM), for statistical analysis.Results and conclusionGlucagon concentrations were elevated in young normoglycemic individuals with overweight or obesity (NG-O) compared to normoglycemic individuals with normal weight. Glucagon levels, fasting and dynamic, increased with progressing glycemic deterioration, except in IFG, where levels were comparable to those in NG-O. All glycemic groups showed an overall suppression of glucagon during OGTT. An initial increase of glucagon could be observed in T2D. In T2D, glucagon showed a strong direct linear correlation with plasma glucose levels during OGTT. Glucagon in adolescents, as in adults, may play a role in the disease progression of T2D.

Talcott Parsons did not leave us with a global and consistent sociology of education. Instead, different aspects can be found in Parsons's oeuvre in different theoretical contexts. This paper summarises these different parts of Parsons's sociology of education -- his writings on the concepts of education and socialisation, the university, the school, the professions, and modernisation -- and discusses central criticisms and perspectives for further theoretical development. The paper goes on to argue that the value of cognitive rationality serves as a common basis of Parsons's sociology of education and that Parsons's sociology of education should be characterised as normative functionalist. Since the current sociology of education does not deal very intensely with Parsons's theoretical approach, the paper also considers references to other authors and the relevance for current questions and research in the sociology of education.

Abstract Background Anastrozole is a selective aromatase inhibitor used for the treatment of postmenopausal hormone‐sensitive breast cancer. The major side effects include osteoporosis, hypercholesterolemia, and musculoskeletal events, such as arthralgia and myalgia. Other adverse events are rare, including symptoms of acne, masculinization, and drug‐induced liver injury, with the latter reported in a few cases only. Case Here, we report on a patient under anastrozole therapy who developed drug‐induced liver injury as assessed by the updated Roussel Uclaf Causality Assessment Method 5 weeks after a mild SARS‐CoV‐2 infection, which is, to the best of our knowledge, the first report of its kind involving anastrozole. Discontinuation of anastrozole resulted in a marked improvement of the alanine aminotransaminase, and aspartate aminotransaminase as well as normalized lactate dehydrogenase serum levels already seen after 26 days. Surprisingly, however, the cholestatic serum markers gamma‐glutamyl transpeptidase and alkaline phosphatase showed a further rise, and took another 4 weeks to drop significantly. Conclusion The presentation of this case is meant to alert physicians to a potential drug‐induced liver injury following mild SARS‐CoV‐2 infection in patients under anastrozole medication.

Abstract In motor control, the brain not only sends motor commands to the periphery, but also generates concurrent internal signals known as corollary discharge (CD) that influence sensory information processing around the time of movement. CD signals are important for identifying sensory input arising from self-motion and to compensate for it, but the underlying mechanisms remain unclear. Using whole-cell patch clamp recordings from neurons in the zebrafish optic tectum, we discovered an inhibitory synaptic signal, temporally locked to spontaneous and visually driven locomotion. This motor-related inhibition was appropriately timed to counteract visually driven excitatory input arising from the fish’s own motion, and transiently suppressed tectal spiking activity. High-resolution calcium imaging revealed localized motor-related signals in the tectal neuropil and the upstream torus longitudinalis, suggesting that CD enters the tectum via this pathway. Together, our results show how visual processing is suppressed during self-motion by motor-related phasic inhibition. This may help explain perceptual saccadic suppression observed in many species.

BackgroundRespiratory syncytial virus (RSV) is one of the leading causes of hospitalisation, morbidity, and mortality due to respiratory infection in the first years of life. This longitudinal prospective study outlines the 2022/23 season's viral patterns in Austria after the epidemiological changes determined by public health measures. We aimed to highlight differences within the RSV subtypes and genotypes in 0–36-month-old children without chronic diseases in the outpatient setting.MethodsFrom November 2022 to March 2023 children younger than 36 months admitted to Vienna's largest paediatric primary healthcare centre with an acute respiratory infection were enrolled in this study. Nasal swabs and multiplex PCR panels detected 20 viruses including RSV subtypes and genotypes. Clinical presentation, features, and treatment of the participants were documented and analysed using the Modified Tal Score (MTS). Patients were scheduled for a telemedical follow-up one week after the initial appointment. Analysis was done using descriptive statistics, including Cramér V and binominal logarithmic regression.ResultsAmong the 345 samples from 329 children, RSV was the most common virus (31.9%), followed by influenza (17.5%) and rhinovirus infections (20.58%). Of the RSV positive samples, only 13 cases were RSV subtype A (11.8%), whereas 97 were of subtype B (87.3%); ON1 and BA9 were the only detectable RSV genotypes (ON1: BA9 = 1:9.25). RSV was the main predictor of hospitalisation (OR: 7.5, 95% CI: (1.46–38.40), and age had a significant but smaller effect (OR: 0.89, 95% CI: (0.81–0.99). Almost all patients' clinical status improved within the first days.ConclusionRSV cases showed a rapid onset in late November 2022, and subtype B was predominant throughout the season. RSV infection was associated with higher hospitalisation rates, even after excluding high-risk patients (preterm and severe chronic diseases population).Further testing in the upcoming winter seasons will improve our knowledge of the dominant subtype and its association with disease severity, especially with the development of novel RSV vaccine candidates.

The Humboldt Current Upwelling System (HCS) is the most productive eastern boundary upwelling system (EBUS) in terms of fishery yield on the planet. EBUSs are considered hotspots of climate change with predicted expansion of mesopelagic oxygen minimum zones (OMZs) and related changes in the frequency and intensity of upwelling of nutrient-rich, low-oxygen deep water. To increase our mechanistic understanding of how upwelling impacts plankton communities and trophic links, we investigated mesozooplankton community succession and gut fluorescence, fatty acid and elemental compositions (C, N, O, P), and stable isotope (δ13C, δ15N) ratios of dominant mesozooplankton and microzooplankton representatives in a mesocosm setup off Callao (Peru) after simulated upwelling with OMZ water from two different locations and different N:P signatures (moderate and extreme treatments). An oxycline between 5 and 15 m with hypoxic conditions ( µmol L−1) below ∼10 m persisted in the mesocosms throughout the experiment. No treatment effects were determined for the measured parameters, but differences in nutrient concentrations established through OMZ water additions were only minor. Copepods and polychaete larvae dominated in terms of abundance and biomass. Development and reproduction of the dominant copepod genera Paracalanus sp., Hemicyclops sp., Acartia sp., and Oncaea sp. were hindered as evident from accumulation of adult copepodids but largely missing nauplii. Failed hatching of nauplii in the hypoxic bottom layer of the mesocosms and poor nutritional condition of copepods suggested from very low gut fluorescence and fatty acid compositions most likely explain the retarded copepod development. Correlation analysis revealed no particular trophic relations between dominant copepods and phytoplankton groups. Possibly, particulate organic matter with a relatively high C:N ratio was a major diet of copepods. C:N ratios of copepods and polychaetes ranged 4.8–5.8 and 4.2–4.3, respectively. δ15N was comparatively high (∼13 ‰–17 ‰), potentially because the injected OMZ source water was enriched in δ15N as a result of anoxic conditions. Elemental ratios of dinoflagellates deviated strongly from the Redfield ratio. We conclude that opportunistic feeding of copepods may have played an important role in the pelagic food web. Overall, projected changes in the frequency and intensity of upwelling hypoxic waters may make a huge difference for copepod reproduction and may be further enhanced by varying N:P ratios of upwelled OMZ water masses.