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Graph neural networks have been successfully applied to machine learning models related to molecules and crystals, due to the similarity between a molecule/crystal and a graph. In this paper, we present three models that are trained with high-quality experimental data to predict three molecular properties (Kováts retention index, normal boiling point, and mass spectrum), using the same GNN architecture. We show that graph representations of molecules, combined with deep learning methodologies and high-quality data sets, lead to accurate machine learning models to predict molecular properties.

We describe astra (attosecond transitions), a close-coupling approach to molecular ionization that uses many-body transition-density matrices between ionic states with arbitrary spin and symmetry, in combination with hybrid integrals between Gaussian and numerical orbitals, to efficiently evaluate photoionization observables. Within the transition-density-matrix approach, the evaluation of interchannel coupling is exact and does not depend on the size of the configuration-interaction space of the ions. Thanks to these two crucial features, astra opens the way to studying highly correlated and comparatively large targets at a manageable computational cost. Here, astra is used to predict the parameters of bound and autoionizing states of the boron atom and of the N_{2} molecule, as well as the total photoionization cross section of boron, the nitrogen molecule (N_{2}), and formaldehyde (H_{2}CO). Our results are in excellent agreement with theoretical and experimental values from the literature.

Gastropods are abundant key components in freshwater ecosystems, many of which are affected by anthropogenic activities. The genus Heleobia is widely distributed across Argentina, and the native Heleobia parchappii is very common in the Pampean Region. The identification of native candidate species for toxicity testing is gaining increasing interest. The objectives of the present study were to evaluate 1) the susceptibility of H. parchappii to a reference toxicant (Cl2Cd), and 2) its suitability for toxicity testing by estimating LC50. Also, we discussed the applicability of the proposed protocol. Snail sensitivity was assessed by exposure to concentrations between 0.5 and 12 mg Cd/L under acute static conditions during 72 h (exposure period). Then, snails were transferred to the control medium for 24 h (post-exposure period) and checked for recovery and those not responding to stimulation were considered to be dead. The endpoints were snail immobilization (recorded every 24 h during the exposure period) and mortality at the end of the post-exposure period. Snail sensitivity was analyzed with a generalized linear mixed model (GLMM) and LC50 (lethal concentration 50%) was calculated using probit analysis. Results indicated that the number of immobilized snails increased with increasing concentration. The toxic effect of Cd on snails persisted 24 h after exposure. The LC50 was 2.145 (1.675-2.641) mg Cd/L. The sensitivity of H. parchappii was similar to that reported for other freshwater standard species, supporting its suitability as test organism. The protocol was appropriate for use in toxicity testing as it is simple, inexpensive and reproducible.

Abstract Purpose Current US health policy discussions regarding physician burnout have largely been informed by studies employing the Maslach Burnout Inventory (MBI); yet, there is little in the literature focused on interpreting MBI scores. We described the burnout symptoms and precision associated with MBI scores in US physicians. Methods Using item response theory (IRT) analyses of secondary, cross-sectional survey data, we created response profiles describing the probability of burnout symptoms associated with US physicians’ MBI emotional exhaustion (EE), depersonalization (DP), and personal accomplishment (PA) subscale scores. Response profiles were mapped to raw subscale scores and used to predict symptom endorsements at mean scores and commonly used cut-points. Results The average US physician was likely to endorse feeling he/she is emotionally drained, used up, frustrated, and working too hard and all PA indicators once weekly or more but was unlikely to endorse feeling any DP symptoms once weekly or more. At the commonly used EE and DP cut-points of 27 and 10, respectively, a physician was unlikely to endorse feeling burned out or any DP symptoms once weekly or more. Each subscale assessed the majority of sample score ranges with ≥ 0.70 reliability. Conclusions We produced a crosswalk mapping raw MBI subscale scores to scaled scores and response profiles calibrated in a US physician sample. Our results can be used to better understand the meaning and precision of MBI scores in US physicians; compare individual/group MBI scores against a reference population of US physicians; and inform the selection of subscale cut-points for defining categorical physician burnout outcomes.

Abstract The objective of this study was to evaluate carcass characteristics and meat quality of surgically castrated and immunocastrated male pigs. Data were collected from 24 surgically castrated pigs and 24 immunocastrated male entire originating from the commercial line (Agroceres x Topigs), receiving isonutritive diets and were housed in the same experimental shed, slaughtered at 177 days old, with a slaughter weight of 127.8 (± 6.5) and 135.1 (± 7.8) kg, respectively. Carcass and meat quality characteristics such as carcass yield, lean meat yield, fat content, backfat thickness, muscle depth, pH, meat coloring and, drip, thawing and cooking loss, were evaluated. Immunocastrated pigs have heavier carcass, higher meat yield and lower fat thickness when compared to surgically castrated animals. Regarding meat quality, the immunocastrated presented a lighter meat, less reddness and less water holding capacity. In conclusion, this study confirmed that the carcass of male pigs, submitted immunocastration, has lower yield, however, more meat and less fat content, when compared to carcass of male pigs surgically castrated. Meat quality showed peculiar characteristics for immunocastrated pigs, and can be used more for sausage production, since it retains less water and have smaller redness color compared to surgically castrated pigs.

Tsetse flies (Glossina spp.) house a population-dependent assortment of microorganisms that can include pathogenic African trypanosomes and maternally transmitted endosymbiotic bacteria, the latter of which mediate numerous aspects of their host's metabolic, reproductive, and immune physiologies. One of these endosymbionts, Spiroplasma, was recently discovered to reside within multiple tissues of field captured and laboratory colonized tsetse flies grouped in the Palpalis subgenera. In various arthropods, Spiroplasma induces reproductive abnormalities and pathogen protective phenotypes. In tsetse, Spiroplasma infections also induce a protective phenotype by enhancing the fly's resistance to infection with trypanosomes. However, the potential impact of Spiroplasma on tsetse's viviparous reproductive physiology remains unknown. Herein we employed high-throughput RNA sequencing and laboratory-based functional assays to better characterize the association between Spiroplasma and the metabolic and reproductive physiologies of G. fuscipes fuscipes (Gff), a prominent vector of human disease. Using field-captured Gff, we discovered that Spiroplasma infection induces changes of sex-biased gene expression in reproductive tissues that may be critical for tsetse's reproductive fitness. Using a Gff lab line composed of individuals heterogeneously infected with Spiroplasma, we observed that the bacterium and tsetse host compete for finite nutrients, which negatively impact female fecundity by increasing the length of intrauterine larval development. Additionally, we found that when males are infected with Spiroplasma, the motility of their sperm is compromised following transfer to the female spermatheca. As such, Spiroplasma infections appear to adversely impact male reproductive fitness by decreasing the competitiveness of their sperm. Finally, we determined that the bacterium is maternally transmitted to intrauterine larva at a high frequency, while paternal transmission was also noted in a small number of matings. Taken together, our findings indicate that Spiroplasma exerts a negative impact on tsetse fecundity, an outcome that could be exploited for reducing tsetse population size and thus disease transmission.

Abstract Background The Neotropical fruit fly Drosophila paulistorum (Diptera: Drosophilidae) is a species complex in statu nascendi comprising six reproductively isolated semispecies, each harboring mutualistic Wolbachia strains. Although wild type flies of each semispecies are isolated from the others by both pre- and postmating incompatibilities, mating between semispecies and successful offspring development can be achieved once flies are treated with antibiotics to reduce Wolbachia titer. Here we use RNA-seq to study the impact of Wolbachia on D. paulistorum and investigate the hypothesis that the symbiont may play a role in host speciation. For that goal, we analyze samples of heads and abdomens of both sexes of the Amazonian, Centro American and Orinocan semispecies of D. paulistorum. Results We identify between 175 and 1192 differentially expressed genes associated with a variety of biological processes that respond either globally or according to tissue, sex or condition in the three semispecies. Some of the functions associated with differentially expressed genes are known to be affected by Wolbachia in other species, such as metabolism and immunity, whereas others represent putative novel phenotypes involving muscular functions, pheromone signaling, and visual perception. Conclusions Our results show that Wolbachia affect a large number of biological functions in D. paulistorum, particularly when present in high titer. We suggest that the significant metabolic impact of the infection on the host may cause several of the other putative and observed phenotypes. We also speculate that the observed differential expression of genes associated with chemical communication and reproduction may be associated with the emergence of pre- and postmating barriers between semispecies, which supports a role for Wolbachia in the speciation of D. paulistorum.

Abstract With the absence of effective prophylactic vaccines and drugs against African trypanosomosis, control of this group of zoonotic neglected tropical diseases depends the control of the tsetse fly vector. When applied in an area-wide insect pest management approach, the sterile insect technique (SIT) is effective in eliminating single tsetse species from isolated populations. The need to enhance the effectiveness of SIT led to the concept of investigating tsetse-trypanosome interactions by a consortium of researchers in a five-year (2013–2018) Coordinated Research Project (CRP) organized by the Joint Division of FAO/IAEA. The goal of this CRP was to elucidate tsetse-symbiome-pathogen molecular interactions to improve SIT and SIT-compatible interventions for trypanosomoses control by enhancing vector refractoriness. This would allow extension of SIT into areas with potential disease transmission. This paper highlights the CRP’s major achievements and discusses the science-based perspectives for successful mitigation or eradication of African trypanosomosis.

Abstract Background In African tsetse flies Glossina, spp. detection of bacterial symbionts such as Wolbachia is challenging since their prevalence and distribution are patchy, and natural symbiont titers can range at levels far below detection limit of standard molecular techniques. Reliable estimation of symbiont infection frequency, especially with regard to interrelations between symbionts and their potential impact on host biology, is of pivotal interest in the context of future applications for the control and eradication of Glossina-vectored African trypanosomosis. The presence or absence of symbionts is routinely screened with endpoint polymerase chain reaction (PCR), which has numerous advantages, but reaches its limits, when detecting infections at natural low titer. To not only determine presence of native tsetse symbionts but also to localize them to specific host tissues, fluorescence in situ hybridization (FISH) can be applied. However, classic FISH assays may not detect low-titer infections due to limitations in sensitivity. Results We have compared classic endpoint PCR with high-sensitivity blot-PCR. We demonstrate that the latter technique allows for clear detection of low-titer Wolbachia in the morsitans and palpalis groups while classic endpoint PCR does not. In order to localize Wolbachia in situ in high and low-titer Glossina species, we applied high-end Stellaris® rRNA-FISH. We show that with this high sensitivity method, even low amounts of Wolbachia can be traced in specific tissues. Furthermore, we highlight that more tissues and organs than previously recorded are infested with Wolbachia in subspecies of the morsitans and palpalis groups. Conclusions Our results demonstrate that overall symbiont infection frequencies as well as the presence in specific host tissues may be underestimated when using low-sensitivity methods. To better understand the complex interrelation of tsetse flies and their native symbionts plus the pathogenic trypanosomes, it is important to consider application of a broader range of high-sensitivity detection tools.

The convergent close-coupling (CCC) method was initially developed to describe electron scattering on atomic hydrogen and the hydrogenic ions such as He+. The latter allows implementation of double photoionization (DPI) of the helium atom. For more complex single valence-electron atomic and ionic targets, the direct and exchange interaction with the inner electron core needs to be taken into account. For this purpose, the Hartree-Fock (HF) computer codes developed in the group of Miron Amusia have been adapted. In this brief review article, we demonstrate the utility of the HF technique by examples of electron scattering on Li and the DPI of the H− and Li− ions. We also discuss that modern-day computer infrastructure allows the associated CCC code, and others, to be readily run directly via the Atomic, Molecular and Optical Science Gateway.

Since its initial development in the 1970s by Phil Burke and his collaborators, the R-matrix theory and associated computer codes have become the method of choice for the calculation of accurate data for general electron–atom/ion/molecule collision and photoionization processes. The use of a non-orthogonal set of orbitals based on B-splines, now called the B-spline R-matrix (BSR) approach, was pioneered by Zatsarinny. It has considerably extended the flexibility of the approach and improved particularly the treatment of complex many-electron atomic and ionic targets, for which accurate data are needed in many modelling applications for processes involving low-temperature plasmas. Both the original R-matrix approach and the BSR method have been extended to the interaction of short, intense electromagnetic (EM) radiation with atoms and molecules. Here, we provide an overview of the theoretical tools that were required to facilitate the extension of the theory to the time domain. As an example of a practical application, we show results for two-photon ionization of argon by intense short-pulse extreme ultraviolet radiation.

Argon has shown neuroprotective effects after traumatic brain injury (TBI) and cerebral ischemia in vitro and in focal cerebral ischemia in vivo. The purpose of this study is to show whether argon beneficially impacts brain contusion volume (BCV) as the primary outcome parameter, as well as secondary outcome parameters, such as brain edema, intracranial pressure (ICP), neurological outcome, and cerebral blood flow (CBF) in an in-vivo model. Subjects were randomly assigned to either argon treatment or room air. After applying controlled cortical impact (CCI) onto the dura with 8 m/s (displacement 1 mm, impact duration 150 ms), treatment was administered by a recovery chamber with 25%, 50%, or 75% argon and the rest being oxygen for 4 h after trauma. Two control groups received room air for 15 min and 24 h, respectively. Neurological testing and ICP measurements were performed 24 h after trauma, and brains were removed to measure secondary brain damage. The primary outcome parameter, BCV, and the secondary outcome parameter, brain edema, were not significantly reduced by argon treatment at any concentration. There was a highly significant decrease in ICP at 50% argon (p = 0.001), and significant neurological improvement (beamwalk missteps) at 25% and 50% argon (p = 0.01; p = 0.049 respectively) compared to control.

Introduction: E-learning is widely used in medical education. To maximize the potential of E-learning tools, every effort should be made to encourage adoption by optimizing usability. We created Learning Moment (LM), a web-based application that integrates principles of asynchronous learning and learning portfolios into a platform on which students can document and share learning experiences that occur during clinical work. We sought to evaluate the usability of LM and identify features that optimize adoption by users. Methods: We implemented LM in August 2016 at a busy, urban, tertiary care emergency department that hosts an emergency medicine residency, robust third and fourth year medical student clerkships as well as a physician assistant student rotation. We conducted a single-center, mix-methods study using the System Usability Scale (SUS) questionnaire and qualitative interviews. We sent e-mail invitations with subsequent reminders to all students who rotated in our emergency medicine clerkship from August 2016 to April 2017 to complete the SUS questionnaire anonymously and to participate in qualitative interviews. We employed purposive sampling to recruit students who used LM during their rotation to participate in our qualitative interviews. We conducted semi-structured interviews with 13 participants (10 individual interviews and one 3-person group interview) between January and March 2017 using an ethnographic approach and utilized a general inductive method to analyze and code for potential themes. Results: Thirty of the seventy students invited to participate completed the SUS questionnaire (Response rate of 42.8%). The mean SUS score is 80.9 (SD 18.2, 80% CI 76.5 – 85.3). The internal consistency of the responses achieved the Cronbach’s Alpha of 0.95. The participants stressed the importance of the following in the adoption of LM: maximal simplicity and usability, compatibility with learning preferences, and department-wide acceptance and integration. Conclusion: The overall perceived usability of LM was high. Our qualitative data revealed important implications for future designers to maximize adoption: include target users in every step of the design and development process to maximize simplicity and usability; build features that cater to a diversity of learning preferences; involve the entire department and find ways to incorporate the tool into the educational infrastructure and daily workflow.

We present a combined experimental and theoretical study of the transient absorption spectroscopy of N_{2}O at the N K edge (400 eV) by employing an attosecond soft x-ray pulse and an overlapping intense femtosecond infrared pulse. Our experiment demonstrates that tunnel ionization of the core-excited states of neutral N_{2}O causes prominent half-cycle oscillations in the absorption signal. In addition, we observe the appearance of the N_{2}O^{+} signal with increasing delay as a result of the tunneling ionization of N_{2}O, thereby allowing us to follow the tunneling process in real time. We have developed theoretical models that allow us to interpret and reproduce the main trends of the experimental data.

Tsetse flies (Glossina spp.) are vectors of parasitic trypanosomes, which cause human (HAT) and animal African trypanosomiasis (AAT) in sub-Saharan Africa. In Uganda, Glossina fuscipes fuscipes (Gff) is the main vector of HAT, where it transmits Gambiense disease in the northwest and Rhodesiense disease in central, southeast and western regions. Endosymbionts can influence transmission efficiency of parasites through their insect vectors via conferring a protective effect against the parasite. It is known that the bacterium Spiroplasma is capable of protecting its Drosophila host from infection with a parasitic nematode. This endosymbiont can also impact its host's population structure via altering host reproductive traits. Here, we used field collections across 26 different Gff sampling sites in northern and western Uganda to investigate the association of Spiroplasma with geographic origin, seasonal conditions, Gff genetic background and sex, and trypanosome infection status. We also investigated the influence of Spiroplasma on Gff vector competence to trypanosome infections under laboratory conditions. Generalized linear models (GLM) showed that Spiroplasma probability was correlated with the geographic origin of Gff host and with the season of collection, with higher prevalence found in flies within the Albert Nile (0.42 vs 0.16) and Achwa River (0.36 vs 0.08) watersheds and with higher prevalence detected in flies collected in the intermediate than wet season. In contrast, there was no significant correlation of Spiroplasma prevalence with Gff host genetic background or sex once geographic origin was accounted for in generalized linear models. Additionally, we found a potential negative correlation of Spiroplasma with trypanosome infection, with only 2% of Spiroplasma infected flies harboring trypanosome co-infections. We also found that in a laboratory line of Gff, parasitic trypanosomes are less likely to colonize the midgut in individuals that harbor Spiroplasma infection. These results indicate that Spiroplasma infections in tsetse may be maintained by not only maternal but also via horizontal transmission routes, and Spiroplasma infections may also have important effects on trypanosome transmission efficiency of the host tsetse. Potential functional effects of Spiroplasma infection in Gff could have impacts on vector control approaches to reduce trypanosome infections.

Introduction: Although emergency physicians frequently intubate patients, management of mechanical ventilation has not been emphasized in emergency medicine (EM) education or clinical practice. The objective of this study was to quantify EM attendings’ education, experience, and knowledge regarding mechanical ventilation in the emergency department. Methods: We developed a survey of academic EM attendings’ educational experiences with ventilators and a knowledge assessment tool with nine clinical questions. EM attendings at key teaching hospitals for seven EM residency training programs in the northeastern United States were invited to participate in this survey study. We performed correlation and regression analyses to evaluate the relationship between attendings’ scores on the assessment instrument and their training, education, and comfort with ventilation. Results: Of 394 EM attendings surveyed, 211 responded (53.6%). Of respondents, 74.5% reported receiving three or fewer hours of ventilation-related education from EM sources over the past year and 98 (46%) reported receiving between 0-1 hour of education. The overall correct response rate for the assessment tool was 73.4%, with a standard deviation of 19.9. The factors associated with a higher score were completion of an EM residency, prior emphasis on mechanical ventilation during one’s own residency, working in a setting where an emergency physician bears primary responsibility for ventilator management, and level of comfort with managing ventilated patients. Physicians’ comfort was associated with the frequency of ventilator changes and EM management of ventilation, as well as hours of education. Conclusion: EM attendings report caring for mechanically ventilated patients frequently, but most receive fewer than three educational hours a year on mechanical ventilation, and nearly half receive 0-1 hour. Physicians’ performance on an assessment tool for mechanical ventilation is most strongly correlated with their self-reported comfort with mechanical ventilation. [West J Emerg Med. 2016;17(3):–0.]

The main challenge in the development of non-classical light sources remains their brightness that limits the data transmission and processing rates as well as the realization of practical devices operating in the telecommunication range. To overcome this issue, we propose to utilize universal and flexible in-situ electron-beam lithography and hereby, we demonstrate a successful technology transfer to telecom wavelengths. As an example, we fabricate and characterize especially designed photonic structures with strain-engineered single InGaAs/GaAs quantum dots that are deterministically integrated into disc-shaped mesas. Utilizing this approach, an extraction efficiency into free-space (within a numerical aperture of 0.4) of (10±2) % has been experimentally obtained in the 1.3 μm wavelength range in agreement with finite-element method calculations. High-purity single-photon emission with g(2)(0)

Introduction Experiential learning is crucial for the development of all learners. Literature exploring how and where experiential learning happens in the modern clinical learning environment is sparse. We created a novel, web-based educational tool called “Learning Moment” (LM) to foster experiential learning among our learners. We used data captured by LM as a research database to determine where learning experiences were occuring within our emergency department (ED). We hypothesized that these moments would occur more frequently at the physician workstations as opposed to the bedside. Methods We implemented LM at a single ED’s medical student clerkship. The platform captured demographic data including the student’s intended specialty and year of training as well as “learning moments,” defined as logs of learner self-selected learning experiences that included the clinical “pearl,” clinical scenario, and location where the “learning moment” occurred. We presented data using descriptive statistics with frequencies and percentages. Locations of learning experiences were stratified by specialty and training level. Results A total of 323 “learning moments” were logged by 42 registered medical students (29 fourth-year medical students (MS 4) and 13 MS 3 over a six-month period. Over half (52.4%) intended to enter the field of emergency medicine (EM). Of these “learning moments,” 266 included optional location data. The most frequently reported location was patient rooms (135 “learning moments”, 50.8%). Physician workstations hosted the second most frequent “learning moments” (67, 25.2%). EM-bound students reported 43.7% of “learning moments” happening in patient rooms, followed by workstations (32.8%). On the other hand, non EM-bound students reported that 66.3% of “learning moments” occurred in patient rooms and only 8.4% at workstations (p