Miracle-dz/UniFAR-FTUs huggingface dataset:
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2

In this work, we explore the accuracy of post-Hartree–Fock (HF) methods and double-hybrid density functional theory (DFT) for the computation of solid-state NMR chemical shifts. We apply an embedded cluster approach and investigate the convergence with cluster size and embedding for a series of inorganic solids with long-range electrostatic interactions. In a systematic study, we discuss the cluster design, the embedding procedure, and basis set convergence using gauge-including atomic orbital (GIAO) NMR calculations at the DFT and MP2 levels of theory. We demonstrate that the accuracy obtained for the prediction of NMR chemical shifts, which can be achieved for molecular systems, can be carried over to solid systems. An appropriate embedded cluster approach allows one to apply methods beyond standard DFT even for systems for which long-range electrostatic effects are important. We find that an embedded cluster should include at least one sphere of explicit neighbors around the nuclei of interest, given that a sufficiently large point charge and boundary effective potential embedding is applied. Using the pcSseg-3 basis set and GIAOs for the computation of nuclear shielding constants, accuracies of 1.6 ppm for 7Li, 1.5 ppm for 23Na, and 5.1 ppm for 39K as well as 9.3 ppm for 19F, 6.5 ppm for 35Cl, 7.4 ppm for 79Br, and 7.5 ppm for 25Mg as well as 3.8 ppm for 67Zn can be achieved with MP2. Comparing various DFT functionals with HF and MP2, we report the superior quality of results for methods that include post-HF correlation like MP2 and double-hybrid DFT.
Supplemental Materials: Sex differences in human adipose tissue gene expression and genetic regulation involve adipogenesis

Supplemental Materials: Sex differences in human adipose tissue gene expression and genetic regulation involve adipogenesis Warren D. Anderson , Joon Yuhl Soh , Sarah E. Innis , Alexis Dimanche , Lijiang Ma , Carl D. Langefeld , Mary E. Comeau , Swapan K. Das , Eric E. Schadt , Johan L.M. Björkegren , and Mete Civelek 1,2 1: Center for Public Health Genomics, University of Virginia, Charlottesville, VA, USA 2: Department of Biomedical Engineering, University of Virginia, Charlottesville, VA, USA 3: Physics Department, Southwestern University, Georgetown, TX, USA 4: Genetics and Genomic Sciences, Icahn School of Medicine at Mount Sinai, New York, NY, USA 5: Department of Biostatistics and Data Science, Division of Public Health Sciences, Wake Forest University School of Medicine, Winston-Salem, NC, USA 6: Department of Internal Medicine, Section of Endocrinology and Metabolism, Wake Forest University School of Medicine, Winston-Salem, NC, USA *contact: warrena@virginia.edu and mete@virginia.edu
Parcellation of the Subthalamic Nucleus in Parkinson’s Disease: A Retrospective Analysis of Atlas- and Diffusion-Based Methods

Background: Deep brain stimulation (DBS) is an established method of treatment for Parkinson’s disease (PD). A stimulation sweet spot at the interface between the motor and associative clusters of the subthalamic nucleus (STN) has recently been postulated. The aim of this study was to analyze the available clustering methods for the STN and their correlation to outcome. Methods: This is a retrospective analysis of a group of 20 patients implanted with a DBS device for PD. Atlas-based and diffusion tractography-based parcellation of the STN was performed. The distances of the electrode to the obtained clusters were compared to each other and to outcome parameters, which included levodopa equivalent dose (LED) reduction, Unified Parkinson’s Disease Rating Scale (UPDRS)-III scores, and reduction in scores for items 32 and 36 of the UPDRS-IV. Results: The implanted electrodes were located nearest to the motor clusters of the STN. The following significant associations with postoperative LED reduction were found: (1) distance of the electrode to the motor cluster in the Accolla and DISTAL atlases (p < 0.01) and (2) distance of the electrode to the supplementary motor area cluster (p = 0.02). There was no association with either the UPDRS-III or the UPDRS-IV score. Conclusions: The results of this study suggest the possibility that atlas-based clustering, as well as diffusion tractography-based parcellation, can be useful in estimating the stimulation target (“sweet spot”) for STN-DBS in PD patients. Atlas-based as well as diffusion-based clustering might become a useful tool in DBS trajectory planning.
Fifteen-Year Follow-Up of Stapedotomy Patients: Audiological Outcomes and Associated Factors in a Middle Income Country

Objective: To evaluate the short-term (postoperative), medium-term (5 years), and long-term (10 and 15 years) audiometric results of patients who underwent stapedotomy and to determine specific factors associated with better postoperative outcomes. Methods: This study is a retrospective case review of 486 ears with surgically confirmed stapes fixation who underwent microscopic small fenestra stapedotomy. Preoperative, postoperative, and medium- and long-term air conduction (AC), bone conduction (BC), and air-bone gap (ABG) were assessed. Postoperative factors associated with better postoperative outcomes were evaluated. Results: At 10- and 15-year follow-ups, ABG, AC, and BC were significantly deteriorated but clinically preserved in comparison with postoperative results. According to a multiple quantile regression, younger age was associated with better postoperative results at 0.25 kHz (p = 0.003) and 4 kHz (p = 0.028) and a smaller preoperative ABG was associated with better audiometric results at 0.25 kHz (p = 0.048), 0.5 kHz (p = 0.001), and 4 kHz (p = 0.001). In addition, younger age (p = 0.001 for AC and p < 0.001 for BC) and preoperative AC PTA (p < 0.001 for AC) were significantly associated with better postoperative AC and BC PTA. Conclusions: Stapedotomy surgery provides short-, medium-, and long-term hearing benefits in our studied cohort. ABG, AC, and BC thresholds obtained after the surgery are clinically preserved in 5-, 10-, and 15-year follow-ups, with an age-expected BC deterioration. Smaller preoperative ABG and younger age were positive predictors for better postoperative ABG. Future research should address long-term subjective and quality of life outcomes.
Garcinol promotes hepatic gluconeogenesis by inhibiting P300/CBP-associated factor in late-pregnant sows

Abstract Disorder of hepatic glucose metabolism is the characteristic of late-pregnant sows. The purpose of our study was to look into the mechanism of garcinol on the improvement of hepatic gluconeogenic enzyme in late-pregnant sows. Thirty second- and third-parity sows (Duroc × Yorkshire × Landrace, n 10/diet) were fed a basal diet (control) or that diet supplemented with 100 mg/kg (Low Gar) or 500 mg/kg (High Gar) garcinol from day 90 of gestation to the end of farrowing. The livers were processed to measure enzymatic activity. Hepatocytes from pregnant sows were transfected with P300/CBP-associating factor (PCAF) small interfering RNA (siRNA) or treated with garcinol. Dietary garcinol had no effect on average daily feed intake, body weight (BW), backfat and BW gain of late-pregnant sows. Garcinol promoted plasma glucose levels in pregnant sows and newborn piglets. Garcinol up-regulated hepatic gluconeogenic enzyme expression and decreased PCAF activity. Garcinol had no effect on the expression of PPAR-γ co-activator 1α (PGC-1α) and Forkhead box O1 (FOXO1) but significantly increased their activity and decreased their acetylation in late-pregnant sows. Transfection of PCAF siRNA to hepatocytes of pregnant sows increased PGC-1α and FOXO1 activities. Furthermore, in hepatocytes of pregnant sows, garcinol treatment also up-regulated the activities of PGC-1α and FOXO1 and inhibited the acetylation of PGC-1α and FOXO1. Garcinol improves hepatic gluconeogenic enzyme expression in late-pregnant sows, and this may be due to the mechanism of down-regulating the acetylation of PGC-1α and FOXO1 induced by PCAF in isolated hepatocytes.
Mixed methods investigation of the use of telephone triage within UK veterinary practices for horses with abdominal pain: A Participatory action research study

Background Telephone triage is an integral part of modern patient care systems in human medicine, and a key component of veterinary practice care systems. There is currently no published research on telephone triage within the veterinary profession. Objective To investigate current approaches to telephone triage of horses with abdominal pain (colic) in veterinary practice and develop new resources to support decision-making. Study design Participatory action research using mixed-methods approach. Methods An online survey assessed current approaches to telephone triage of horses with colic in UK veterinary practices. Structured group and individual interviews were conducted with four equine client care (reception) teams on their experiences around telephone triage of colic. Evidence-based resources, including an information pack, decision flow chart and recording form, were developed and implemented within the practices. Participant feedback was obtained through interviews six months after implementation of the resources. Results There were 116 participants in the online survey. Management and client care staff (53/116) felt less confident giving owner advice (p<0.01) and recognising critical indicators (p = 0.03) compared to veterinary surgeons and nurses (63/116). Thirteen themes were identified in the survey relating to owner advice; exercise and owner safety were most frequently mentioned, but conflicting guidance was often given. Fourteen client care staff were interviewed. They were confident recognising colic during a telephone conversation with an owner and identified the most common signs of critical cases as sweating and recumbency. The new resources received positive feedback; the decision flow chart and information on critical indicators were identified as most useful. After resource implementation, there was an increase in confidence in recognising critical cases and giving owners advice. Main limitations Limited sample population. Conclusions This study described existing approaches to telephone triage, identified variations in advice given, and worked with client care teams to develop new resources to aid decision-making.
Spatial-Temporal Differentiation Analysis of Agricultural Land Use Intensity and Its Driving Factors at the County Scale: A Case Study in Hubei Province, China

Scientifically characterizing the spatial-temporal distribution characteristics of agricultural land use intensity and analyzing its driving factors are of great significance to the formulation of relevant agricultural land use intensity management policies, the realization of food safety and health, and the achievement of sustainable development goals. Taking Hubei Province as an example, and taking counties as the basic evaluation unit, this paper establishes an agricultural land use intensity evaluation system, explores the spatial autocorrelation of agricultural land use intensity in each county and analyzes the driving factors of agricultural land use intensity. The results show that the agricultural land use intensity in Hubei Province increased as a whole from 2000 to 2016, and the spatial agglomeration about the agricultural land use intensity in Hubei Province experienced a process of continuous growth and a fluctuating decline; the maximum of the Global Moran’s I was 0.430174 (in 2007) and the minimum was 0.148651 (in 2001). In terms of Local Moran’s I, H-H agglomeration units were mainly concentrated in two regions: One comprising the cities of Huanggang, Huangshi and Ezhou, and the other the cities of Xiangyang and Suizhou; the phenomenon is particularly obvious after 2005. On the other hand, factors such as the multiple cropping index (MCI) that reflect farmers’ willingness to engage in agricultural production have a great impact on agricultural land use intensity, the influence of the structure of the industry on agricultural land use intensity varies with the degree of influence of different industries on farmers’ income, and agricultural fiscal expenditure (AFE) has not effectively promoted the intensification of agricultural land use. The present research has important significance for enhancing insights into the sustainable improvement of agricultural land use intensity and for realizing risk control of agricultural land use and development.
Stage-specific functional response of an aphidophagous ladybird, Coccinella septempunctata (Coleoptera: Coccinellidae), to two aphid species

Functional response of all instars, adult males and females of the ladybird Coccinella septempunctata L. was studied against two species of aphids, namely Lipaphis erysimi (Kalt.) and Brevicoryne brassicae L. , infesting mustard and cabbage crops, respectively. The predatory stages of C. septempunctata exhibited a type II response on both the prey species. The attack rate was highest (0.0192) with the lowest handling time (7.9 min) when the adult female consumed L. erysimi. There was a significant difference in the predicted values of consumption of L. erysimi by fourth instars, adult males and females compared with those of B. brassicae, indicating that the former prey is preferred over the latter one. The adult females prey upon significantly more numbers of aphids than the adult males.
Multiple drivers of the COVID-19 spread: The roles of climate, international mobility, and region-specific conditions

Following its initial appearance in December 2019, coronavirus disease 2019 (COVID-19) quickly spread around the globe. Here, we evaluated the role of climate (temperature and precipitation), region-specific COVID-19 susceptibility (BCG vaccination factors, malaria incidence, and percentage of the population aged over 65 years), and human mobility (relative amounts of international visitors) in shaping the geographical patterns of COVID-19 case numbers across 1,020 countries/regions, and examined the sequential shift that occurred from December 2019 to June 30, 2020 in multiple drivers of the cumulative number of COVID-19 cases. Our regression model adequately explains the cumulative COVID-19 case numbers (per 1 million population). As the COVID-19 spread progressed, the explanatory power (R2) of the model increased, reaching > 70% in April 2020. Climate, host mobility, and host susceptibility to COVID-19 largely explained the variance among COVID-19 case numbers across locations; the relative importance of host mobility and that of host susceptibility to COVID-19 were both greater than that of climate. Notably, the relative importance of these factors changed over time; the number of days from outbreak onset drove COVID-19 spread in the early stage, then human mobility accelerated the pandemic, and lastly climate (temperature) propelled the phase following disease expansion. Our findings demonstrate that the COVID-19 pandemic is deterministically driven by climate suitability, cross-border human mobility, and region-specific COVID-19 susceptibility. The identification of these multiple drivers of the COVID-19 outbreak trajectory, based on mapping the spread of COVID-19, will contribute to a better understanding of the COVID-19 disease transmission risk and inform long-term preventative measures against this disease.
Genetic variation in CD36 is associated with dietary intake in Korean males

Abstract Fat is one of the six types of taste. Perceived taste intensity could affect the preference for a food and whether or not it is consumed. Cluster of differentiation 36 (CD36) translocates fatty acids on the cellular membrane and is involved in the oral fat-sensing mechanism. Therefore, genetic variation rs1761667 in CD36 is known to be associated with the perception of fat taste and, hence, its dietary intake. This study examined whether CD36 rs1527479 T>C, a proxy of rs1761667, is associated with fat intake and related dietary behaviour in Koreans. Using the data of the Ansan/Ansung Study, a part of the Korean Genome Epidemiology Study, the association of rs1527479 with the intake of macronutrients, including fat and selected foods, and fat-related dietary behaviours were investigated in 3194 males and 3425 females grouped by their degree of obesity. The findings suggested that rs1527479 did not have a meaningful effect on the intake of fat or other macronutrients or on the selection of food among non-obese females and males. However, in males with obesity, the genetic variation showed a significant association with vegetable intake. Obese males with the mutant CC genotype had substantially lower cruciferous vegetable consumption (adjusted P = 0·0015) than individuals with the TT and CT genotypes. Rs1527479 had no significant effect on the frequency of consuming fried foods or commonly used types of seasoning and cooking oils. In conclusion, CD36 genetic variation was associated with the intake of cruciferous vegetables but not fat intake in obese Korean males.
Web Search Trends of Implementing the Patient Autonomy Act in Taiwan

Background: The Patient Autonomy Act was implemented in Taiwan on 6 January 2019. It is the first patient-oriented act in Taiwan, and also the first special act to completely protect patient autonomy in Asia. Our study aimed to investigate the web resources citizens were able to access on the eve of the implementation of the Patient Autonomy Act in Taiwan. Methods: Patient Autonomy Act-related web resources were searched for by entering 10 related terms individually into the Google search engine in January 2019 and again in April 2019. Search activity data were analyzed using Google Trends. Results: “Advance care planning” and “advance decision” were the most relevant keywords for finding information about the Patient Autonomy Act on the eve of the act’s implementation in Taiwan. The main online information sources were non-governmental websites including news sites and online magazines. The related search volume only increased on the eve of implementation. Conclusions: Even though the Patient Autonomy Act was first published three years before its implementation, the related search volume only increased on the eve of its implementation. Therefore, whether the three-year buffer between its publication and implementation was necessary requires further investigation.
Factors Determining Continuous Infusion Aerosol Delivery During Mechanical Ventilation

BACKGROUND: Continuous nebulization of prostacyclins and albuterol by infusion pump during mechanical ventilation evolved as a popular off-label treatment for severe hypoxemic respiratory failure and asthma. Most institutions use a vibrating mesh nebulizer. A new breath-enhanced jet nebulizer is a potential alternative. This study was designed to compare these devices to better define factors influencing continuous infusion aerosol delivery. Device function, ventilator settings, and infusion pump flow were studied in vitro. METHODS: Using a bench model of adult mechanical ventilation, radiolabeled saline was infused at 6 flows (1.5−12 mL/h) into test nebulizers; 4 examples of each were used in rotation to test device reproducibility. Four breathing patterns with duty cycles (percentage of inspiratory time) ranging from 0.13 to 0.34 were tested. The vibrating mesh nebulizer was installed on the “dry” side of the heated humidifier (37°C). The breath-enhanced jet nebulizer, installed on the “wet” side, was powered by air at 3.5 L/min and 50 psi. Infusion time was 1 h. Inhaled mass of aerosol was collected on a filter at the airway opening. Inhaled mass was expressed as the percentage of the initial syringe radioactivity delivered per hour. Radioactivity deposited in the circuit was measured with a gamma camera. Data were analyzed with multiple linear regression. RESULTS: Variation in inhaled mass was significantly explained by pump flow and duty cycle (R2 0.92) and not by nebulizer technology. Duty cycle effects were more apparent at higher pump flow. Vibrating mesh nebulizers failed to nebulize completely in 20% of the test runs. Mass balance indicated that vibrating mesh nebulizers deposited 15.3% in the humidifier versus 0.2% for breath-enhanced jet nebulizer. CONCLUSIONS: Aerosol delivery was determined by infusion pump flow and ventilator settings with comparable aerosol delivery between devices. The breath-enhanced jet nebulizer was more reliable than the vibrating mesh nebulizer; 10−12 mL/h was the maximum infusion flow for both nebulizer technologies.
Communication and Interaction With Semiautonomous Ground Vehicles by Force Control Steering

While full automation of road vehicles remains a future goal, shared-control and semiautonomous driving—involving transitions of control between the human and the machine—are more feasible objectives in the near term. These alternative driving modes will benefit from new research toward novel steering control devices, more suitably where machine intelligence only partially controls the vehicle. In this article, it is proposed that when the human shares the control of a vehicle with an autonomous or semiautonomous system, a force control, or nondisplacement steering wheel (i.e., a steering wheel which does not rotate but detects the applied torque by the human driver) can be advantageous under certain schemes: tight rein or loose rein modes according to the $H$ -metaphor. We support this proposition with the first experiments to the best of our knowledge, in which human participants drove in a simulated road scene with a force control steering wheel (FCSW). The experiments exhibited that humans can adapt promptly to force control steering and are able to control the vehicle smoothly. Different transfer functions are tested, which translate the applied torque at the FCSW to the steering angle at the wheels of the vehicle; it is shown that fractional order transfer functions increment steering stability and control accuracy when using a force control device. The transition of control experiments is also performed with both: a conventional and an FCSW. This prototypical steering system can be realized via steer-by-wire controls, which are already incorporated in commercially available vehicles.
Drosophila as a model for assessing nanopesticide toxicity

Abstract One of the fastest-moving fields in today’s world of applied science, nanotechnology allows the control and design of matter on an extremely small scale, so it has now become an integral part of various industries and scientific areas, such as agriculture, food sector, healthcare and engineering. Understanding the interactions between nanopesticides and edible plants, as well as non-target animals, is crucial in assessing the potential impact of nanotechnology products on the environment, agriculture and human health. The dramatic increase in efforts to use nanopesticides renders the risk assessment of their toxicity and genotoxicity highly crucial due to the potential adverse impact of this relatively uncharted territory. Such widespread use naturally increases our exposure to nanopesticides, raising concerns over their possible adverse effects on humans and non-target organisms, which might include severe impairment of both male and female reproductive capacity. We therefore need better insight into such effects to derive conclusive evidence on the safety or toxicity/genotoxicity of nanopesticides, and Drosophila melanogaster (fruit fly) can prove an ideal model organism for the risk assessment and toxicological classification of nanopesticides, as it bears striking similarities to various systems in human body. This editorial review attempts to summarize our current knowledge derived from previous in vivo studies to examine the impact of several nanomaterials on various species of mammals and non-target model organisms at the genetic, cellular, and molecular levels, attracting attention to the possible mechanisms and potential toxic/genotoxic effects of nanopesticides widely used in agriculture on D. melanogaster as a non-target organism.