bluuebunny/crossref_metadata_2025_split huggingface dataset:
Acid Dissociation in (HX)n(H2O)nClusters (X=F, Cl, Br, I;n=2, 3)**
Authors: Vargas‐Caamal Alba , Dzib Eugenia , Ortiz‐Chi Filiberto , Restrepo Albeiro , Merino Gabriel 
Published: October 2022

AbstractIn this work, we analyze the interactions between two or three hydrogen halide molecules and the same number of water moieties through a systematic exploration of their potential energy surfaces. Our results indicate that the most stable HF and HCl aggregates do not experience dissociation of any of the acid fragments, even with three water molecules. In contrast, in the HBr and HI clusters, one of the acid fragments does dissociate. While the global minimum of (HBr)3(H2O)3is a hydrogen‐bridged bihalide anion (BrHBr−), which is persistent at temperatures up to 203 K, the lowest energy structure of (HI)3(H2O)3has a separated ion pair, but the motif with a bihalide anion (IHI−) is only 0.2 kcal mol−1above the global minimum. Among the more stable structures is a broad spectrum of contacts, including water⋯water, HX⋯water, and HX⋯HX hydrogen bonds, halogen bonds, ionic and long‐range X⋯H contacts.
Inclusion of Social and Structural Determinants of Health to Advance Understanding of their Influence on the Biology of Chronic Disease
Authors: Emeny Rebecca T. , Zhang Kai , Goodman Daisy , Dev Alka , Lewinson Terri , Wolff Kristina , Kerrigan Carolyn L. , Kraft Sally 
Published: October 2022

AbstractSocial Determinants of Health (SDOH) consider social, political, and economic factors that contribute to health disparities in patients and populations. The most common health‐related SDOH exposures are food and housing insecurity, financial instability, transportation needs, low levels of education, and psychosocial stress. These domains describe risks that can impact health outcomes more than health care. Epidemiologic and translational research demonstrates that SDOH factors represent exposures that predict harm and impact the health of individuals. International and national guidelines urge health professionals to address SDOH in clinical practice and public health. The further implementation of these recommendations into basic and translational research, however, is lagging. Herein, we consider a precision health framework to describe how SDOH contributes to the exposome and exacerbates physiologic pathways that lead to chronic disease. SDOH factors are associated with various forms of stressors that impact physiological processes through epigenetic, inflammatory, and redox regulation. Many SDOH exposures may add to or potentiate the pathologic effects of additional environmental exposures. This overview aims to inform basic life science and translational researchers about SDOH exposures that can confound associations between classic biomedical determinants of disease and health outcomes. To advance the study of toxicology through either qualitative or quantitative assessment of exposures to chemical and biological substances, a more complete environmental evaluation should include SDOH exposures. We discuss common approaches to measure SDOH factors at individual and population levels and review the associations between SDOH risk factors and physiologic mechanisms that influence chronic disease. We provide clinical and policy‐based motivation to encourage researchers to consider the impact of SDOH exposures on study results and data interpretation. With valid measures of SDOH factors incorporated into study design and analyses, future toxicological research may contribute to an evidence base that can better inform prevention and treatment options, to improve equitable clinical care and population health. © 2022 Wiley Periodicals LLC.
Synthesis and Use of the Bifunctional Sulfenic Acid Probe BCN‐E‐BCN for In Vitro and Cell‐Based Assays of Protein Oxidation
Authors: Micovic Katarina , Satkunarajah Thershan , Carnet Alexandre , Hurst Mackenzie , Viirre Russell , Olson Michael F. 
Published: October 2022

AbstractThe reversible oxidation of cysteine thiol groups to sulfenic acid by reactive oxygen species (ROS) such as hydrogen peroxide can impact protein function, activity, and localization. As a consequence, ROS have profound effects on cell functions including proliferation, differentiation, and survival. Furthermore, there are clear associations between the effects of ROS on cells and the etiology of several diseases including cancer and neurodegeneration. In spite of the importance of cysteine sulfenylation as a validated post‐translational modification, its labile nature impedes efficient and reproducible detection of proteins with cysteine sulfenic acid residues. To overcome this challenge, we developed a novel cell‐permeable bifunctional reagent, consisting of two linked bicyclo[6.1.0]nonyne (BCN) moieties coupled with a short ethylenediamine‐derived linker (BCN‐E‐BCN) that enables the detection of sulfenylated proteins in vitro and in intact cells. The two symmetrical BCN groups allow protein sulfenic acids to be selectively tagged with a BCN at one end while allowing for copper‐free click chemistry with azide‐tagged reagents of the opposite BCN. In this protocol, the synthesis of BCN‐E‐BCN and its use to detect cysteine sulfenic acids will be detailed. © 2022 The Authors. Current Protocols published by Wiley Periodicals LLC.Basic Protocol 1: Copper‐mediated cyclopropanation of 1,5‐cyclooctadieneBasic Protocol 2: Synthesis of endo‐ and exo‐bicyclononyneBasic Protocol 3: Synthesis of endo‐BCN‐E‐BCNBasic Protocol 4: BCN‐E‐BCN treatment of wild‐type and cysteine‐deficient mutant recombinant cofilin proteinBasic Protocol 5: BCN‐E‐BCN labeling in live cellsBasic Protocol 6: Western blotting and visualization of BCN‐E‐BCN‐labeled samples
Calibration of a crop growth model in APSIM for 15 publicly available corn hybrids in North America
Authors: Winn Cassandra Anne , Archontoulis Sotirios , Edwards Jode 
Published: October 2022

AbstractApplication of crop growth models (CGMs) in plant breeding is limited by the large number of candidate cultivars that breeders work with and the large number of CGM parameters that affect cultivar performance. The objectives of this study were to (1) calibrate 15 publicly available maize hybrids in Agricultural Production Systems sIMulator and quantify prediction accuracy in modeling physiological trait differences (yield, biomass, phenology, etc.) among genotypes; (2) better understand minimum phenotypic data requirements for CGM cultivar calibration to inform breeding efforts; and (3) quantify simulated genotype by environment interactions (G × E) across years for five traits. We calibrated hybrids with two years of multi‐trait, temporal field measurements. The R2 of simulated versus observed phenotypes was 0.89 for grain yield and over 0.80 for half of all other simulated traits. Phenology parameters accounted for nearly half of the variability in grain yield. Average (across traits) normalized root mean square error was reduced from 35% to 30% with calibration based on phenological measurements and was reduced to 20% with inclusion of physiological and nitrogen‐related measurements such as radiation use efficiency and grain nitrogen. Long‐term simulations demonstrated distinct G × E among the hybrids which accounted for 2%–29% of the total genetic variation across traits. Parameter values derived in this work will provide insight regarding important physiological traits for further phenotyping, selection, and understanding of G × E. These calibrations are for publicly available hybrids, which are currently lacking.
Enhancing the plasticity, proper function and efficient use of energy of the Sun, genes and microtubules using variability
Authors: Ilan Yaron 
Published: October 2022

BackgourndVariability is essential for the efficient functioning of multiple systems in nature. Systems do not function according to rigid rules, easy to determine. The reasons for such behaviour directly affect the design and efficient energy utilization.Aim and methodsIn this paper, we review the relevant studies and present examples of variabilities in the functions of the Sun, genes and microtubules (MTs) and discuss the potential implications of these variabilities to their operations.ResultsVariability characterizes multiple systems in nature and is mandatory for their proper function. Variability can also be detercted in quantum effects in physics and several biological systems. Loss of the inherent variability of systems leads to less efficient energy usage and is associated with their malfunction. Variability is an energy‐dependent effect, and examples of the potential importance of electromagnetic energy in the behaviours of the Sun, genes, MTs and quantum effects are provided. Methods are presented for increasing the degrees of the variability of systems for improving their efficiency of energy usage, correcting malfunctioning systems that lost their variability, and improving their function.SummaryThe collaborative efforts of multiple disciplines in science, along with notions based on literature, philosophy, and industry‐evolving concepts, set up variability‐based signatures for progressing systems. Uses of these methods are demonstrated in therapeutic interventions and designing daily‐use devices.
How many fathers? Study design implications when inferring multiple paternity in crocodilians
Authors: Isberg Sally R. 
Published: October 2022

AbstractUp to 10 males were reported to sire clutches of crocodilian eggs but review of the underlying study designs raised questions of potential upward bias of inferred sire numbers. To test this premise, different scenarios were explored using a published dataset of 16 known single‐sire saltwater crocodile pairs and their offspring which were originally confirmed using a 11 loci microsatellite panel in CERVUS. Varying the number of microsatellites, omitting one or both parental genotypes and using different parentage analysis techniques revealed that total allele number, rather than number of loci, determined inferred sire accuracy in two opposing ways. Using the single‐locus minimum method and GERUD, which both require prior knowledge of family groupings (i.e., nests), fewer alleles (and loci) accurately inferred only one father. In contrast, CERVUS and COLONY required all 11 loci (65 alleles) and both parental genotypes to (a) assign correct family groups and (b) infer the correct sire number, except in one family where two sires were equally assigned based on their number of homozygous loci. When less genotype information was provided, CERVUS and COLONY inferred up to six and seven sires, respectively. Given this data is from confirmed single‐sire matings, and yet up to seven sires could be inferred, the significance of inappropriate study design is clearly demonstrated. Consideration should be carefully given to genotype data, particularly those collected specifically for population diversity studies, which are also used to infer multiple paternity because the underlying data collection assumptions are not equivalent between the two outcomes.
Tradeoff in the supply and demand for CO2dominates the divergence of net photosynthesis rates of functional plants in alpine ecosystems
Authors: Yao Hongyun , Li Xiaoyan , Zhang Cicheng , Wang Pei , Shi Fangzhong , Deng Yujing 
Published: October 2022

AbstractThe responses of photosynthesis to change of temperature and CO2concentration are divergent among various alpine plant species at high altitude regions; however, very few direct in situ measurements have been conducted to compare photosynthetic capacity among different functional plants along altitude gradients in the Qinghai‐Tibet Plateau (QTP). This study measured the net photosynthetic assimilation rate (An), maximum carboxylation rate (Vcmax), maximum electron transport rate (Jmax), stomatal conductance (gs) and mesophyll conductance (gm) for CO2of three plant functional types (PFTs, sedge, grass and shrub) and functional traits at different altitudes in the Qinghai Lake watershed during growing season. Meanwhile we simulated An of the PFTs under potential future scenario. Results indicate that grass maintain a relatively stable An by decreasingVcmax,Jmax, ratio ofJmaxtoVcmax(J/V) andgs, while slightly increasinggmwith increasing altitudes. In contrast, the An of sedge and shrubs increased with risingVcmax,Jmax,gsandgmvalues, resulting in a large increment in the An at low altitudes. Grass was less sensitive to temperature by reducing the supply of CO2, while sedge and shrub increased.Cawas a more dominant factor thanTain affecting the An of grass. The order of rising An in PFTs was shrub > sedge > grass, and the An of alpine meadow was found to increase more under the Representative Concentration Pathways (RCP) 4.5 and 8.5 scenarios. Our results indicate that grass may be more resistant to future warming and suggested that considering PFTs is of great significance for improving the simulating of the response of vegetation physiological and ecological processes to future climate change in alpine regions.
RETRACTED: Wireless communication channel modeling using machine learning
Authors: Kamruzzaman MM , Hossin Md Altab , Alrashdi Ibrahim , Alanazi Saad , Alruwaili Madallah , Alshammari Nasser , Elaiwat Said , Zaman Roksana 
Published: October 2022

AbstractChannel modeling is crucial in the development of wireless communication systems. Analyzing a large amount of data is typical practice before using statistical methods to construct appropriate channel models. Using channel estimate on top of channel modeling, physical layer transmission at huge bandwidth is a major challenge in current mobile communications. New 5G and diverse Internet of Things necessitate more effective channel modeling and estimation techniques. Machine learning (ETM‐ML) has been suggested in this research as a way to evaluate the transmission medium. With the arrival of 6G and the heterogeneous Internet of Things (H‐IoT), many challenging application scenarios will arise, necessitating the development of a more effective channel modeling and estimate approach. The suggested framework's trustworthiness is proven by the simulation analysis, which is based on correctness and efficiency.
Determination of phenolic compounds and their antioxidant activity of Iranian Allium sativum controversum extracts and their antimicrobial properties in fresh sausages
Authors: Madani Adeleh , Choobkar Nasrin , Garmakhany Amir Daraei 
Published: October 2022

AbstractIn this study, Iranian Allium sativum controversum extracts, as a valuable source of bioactive compounds such as antioxidants, extracted by solvents were analyzed. Based on the analysis of total phenolic content (TPC) and total flavonoid content (TFC) and radical scavenging activity (1,1‐diphenyl‐2‐picrylhydrazyl (DPPH)) of each extract, ethanol extracts were finally added to the sausage formulation at 0.5 and 1.5%w/v. Treatments were kept at refrigerated temperature (4–5°C) for 1, 15, and 30 days, and DPPH and microbial assays were performed on the treatments and the control samples. Experimental data were performed in a completely randomized design with the factorial arrangement. Hydroalcoholic extract had the highest total phenols and the aqueous extract of Allium sativum controversum showed the highest radical scavenging activity (11.85 ± 0.81 mg/g). No colony counts were observed on the first day of the coliform count. On 15 to 30 days, the control sample showed the highest count and the treatment containing Allium sativum controversum extract (1.5%) had the lowest coliform count. During the first month, the control sample had the highest count of Staphylococcus aureus. Regarding mold and yeast, a treatment containing Allium sativum controversum extract (1.5%) and the control sample had the lowest and highest count, respectively. The results showed that using Allium sativum controversum extracts and increased radical scavenging activity reduced microbial growth during the storage period.
Disparities in head and neck cancer incidence and trends by race/ethnicity and sex
Authors: Mazul Angela L. , Chidambaram Smrithi , Zevallos Jose P. , Massa Sean T. 
Published: October 2022

AbstractBackgroundThe epidemiology of head and neck cancer (HNC) sites differ substantially. This study compares HNC incidence trends by site and demographic subgroups.MethodsWe used the U.S. Cancer Statistics Public Use Database to calculate HNC incidence rates per 100 000. We assessed trends with annual percent change (APC) longitudinally from 2001 to 2017.ResultsThe oropharyngeal cancer incidence APC decreased from 4.38% (95% CI: 3.6, 5.1) to 2.93% (2.5, 3.3) in 2008 among White males. Oral cavity cancer incidence rose in Other race males (APC 2.5% [1.6, 3.36]) and White females (APC: 0.96% [0.7, 1.2]). Although decreasing (APC: −1.15% [−1.48, −0.83]), laryngeal cancer incidence remained disproportionately high among Black males.ConclusionsNotable incidence trends occurred in non‐White groups at non‐oropharyngeal sites. With parity of smoking rates by race, differing sexual behaviors, and shifting demographics by race and sex, future studies of HNC trends should consider stratifying analyses to understand health disparities.
Primary diffuse large B cell lymphoma of the prostate in a patient with HIV infection
Authors: Ujiie Takashi , Kawai Taketo , Kaneko Tomoyuki , Yamamoto Tadashi , Oshima Yasutoshi , Fujikura Mutsuo , Akiyama Nobu , Sasajima Yuko , Tashiro Haruko , Nakagawa Tohru 
Published: October 2022

IntroductionPrimary prostate lymphomas are very rare; however, the incidence of malignant lymphoma is high among HIV‐infected patients. Herein, we report a case of primary diffuse large B‐cell lymphoma (DLBCL) of the prostate in an HIV‐infected patient.Case presentationA 47‐year‐old man presented with miction pain and back pain. Abdominal CT revealed a huge prostate mass extending to the left retroperitoneum. Serum sIL‐2R level was abnormally high (2896 U/mL), whereas PSA level was normal. HIV antigen and antibody tests were positive. The patient was diagnosed with DLBCL after a prostate biopsy. Systemic treatments were administered; however, the tumor was refractory, and the patient died 9 months after diagnosis.ConclusionProstate malignant lymphomas are rare but should be considered in patients with enlarged prostates and normal PSA levels. It should be noted that HIV patients have a high incidence of malignant lymphomas.
Lung ultrasound as a screening tool for SARS‐CoV‐2 infection in surgical patients
Authors: García Alberto F. , Ángel‐Isaza Ana María , Chica Julian , Estrada David Esteban , Vargas‐Morales Carlos Andrés , Revelo‐Noguera Jorge , Morell Tatiana , Gómez Jeison Antonio , Rodríguez Holguín Fernando , Umaña Mauricio , Serna José Julián , Carvajal Sandra 
Published: October 2022

AbstractPurposeTo evaluate the diagnostic performance of lung ultrasound (LUS) in screening for SARS‐CoV‐2 infection in patients requiring surgery.MethodsPatients underwent a LUS protocol that included a scoring system for screening COVID‐19 pneumonia as well as RT‐PCR test for SARS‐CoV‐2. The receiver operator characteristic (ROC) curve was determined for the relationship between LUS score and PCR test results for COVID‐19. The optimal threshold for the best discrimination between non‐COVID‐19 patients and COVID‐19 patients was calculated.ResultsAmong 203 patients enrolled (mean age 48 years; 82 males), 8.3% were COVID‐19‐positive; 4.9% were diagnosed via the initial RT‐PCR test. Of the patients diagnosed with SARS‐CoV‐2, 64.7% required in‐hospital management and 17.6% died. The most common ultrasound findings were B lines (19.7%) and a thickened pleura (19.2%). The AUC of the ROC curve of the relationship of LUS score with a cutoff value >8 versus RT‐PCR test for the assessment of SARS‐CoV‐2 pneumonia was 0.75 (95% CI 0.61–0.89; sensitivity 52.9%; specificity 91%; LR (+) 6.15, LR (−) 0.51).ConclusionThe LUS score in surgical patients is not a useful tool for screening patients with potential COVID‐19 infection. LUS score shows a high specificity with a cut‐off value of 8.
Examining shortened versions of the Social Responsiveness Scale for use in autism spectrum disorder prediction and as a quantitative trait measure: Results from a validation study of 3–5 year old children
Authors: Lyall Kristen , Rando Juliette , Toroni Bridget , Ezeh Tobechukwu , Constantino John N. , Croen Lisa A. , Garvin Brigid , Piselli Kate , Connell James , Kaat Aaron J. , Newschaffer Craig J. ,   program collaborators for Environmental influences on Child Health Outcomes
Published: October 2022

AbstractBackgroundThe Social Responsiveness Scale (SRS) is a 65‐item measure yielding a continuous score capturing autism‐related traits. Scores based on SRS item subsets have been analytically examined but administration of shortened versions has not been evaluated prospectively.ObjectiveThe goal of this study was to compare psychometric properties of two shortened versions of the SRS to the full 65‐item SRS, in young children from both a clinical and general population setting.MethodsStudy participants (aged 3–5 years) were drawn from the AJ Drexel Autism Institute clinic (n = 154) and Kaiser Permanente Northern California (n = 201) and block randomized to receive either the 16‐item short SRS, a newly developed computer adaptive testing‐SRS, or the published full‐length SRS. Total scores across the three SRS administration methods were scaled to facilitate comparisons. Scores were plotted to assess distributional properties, while Receiver Operating Characteristic analysis was used to estimate Area Under the Curve (AUC) and address predictive ability.ResultsOverall, distributional properties of the three administration methods were highly comparable, with shortened measures demonstrating similar ability to capture the range of the distribution and case non‐case separation as the full SRS. In addition, AUC values were high (0.91–0.97) and comparable across the administration methods, though there was evidence of difference in predictive ability across measures for females (AUC for full SRS = 0.99 vs. 0.84 for short). Within individual comparisons of short versus full scores (available only for participants at the general population site) suggested underestimation of actual full SRS scores with the CAT‐SRS.ConclusionsOur findings broadly support the construct validity and performance of shortened SRS versions examined here, though the full measure may be needed to more accurately assess traits consistent with ASD diagnosis in females. This work suggests opportunities for collection of ASD‐related phenotype in settings where participant burden or feasibility considerations may have otherwise prohibited such measurement.