bluuebunny/crossref_metadata_2025 huggingface dataset:
A health systems assessment of genetic counseling in cardiovascular care in a large health system: Adherence to genetics recommendations in the Military Health System
Authors: Hellwig Lydia D. , Banaag Amanda , Olsen Cara , Turner Clesson , Haigney Mark , Koehlmoos Tracey
Published: September 2023

Genetic counseling and genetic testing are important tools for diagnosis, screening, and employment of effective medical management strategies for hereditary cardiovascular diseases. Despite widespread recognition of the benefits of genetic counseling and testing in cardiovascular care, little is published regarding their use in large healthcare systems. We conducted a retrospective cross‐sectional study using administrative claims data in the US Military Health System to assess the state of recommended genomic counseling in clinical cardiovascular care. Logistic regression models were used to examine associations of genetic counseling among beneficiaries with hereditary cardiovascular conditions. Approximately 0.44% of beneficiaries in fiscal year 2018 had a diagnosis of a hereditary cardiovascular condition. Among the 23,364 patients with a diagnosis of hereditary cardiovascular disease, only 175 (0.75%) had documented genetic counseling and 196 (0.84%) had documented genetic testing. Genetic counseling did not differ by race, sex, service, or diagnosis. Age group, Active Duty status, rank as a proxy for socioeconomic status, and geographic location contributed significantly to the likelihood of receiving genetic counseling. These findings suggest that genetic counseling is underutilized in clinical cardiovascular care in the Military Health System and may be more broadly, despite expert consensus recommendations for its use and potential life‐saving benefits. Unlike previous studies in the US civilian health sector, there did not appear to be disparities in genetic counseling by race or sex in the Military Health System. Strategies to improve care for cardiovascular disease should address the underutilization of recommended genetics evaluations for heritable diagnoses and the challenges of assessing use in large health systems studies.
Congruence of cycle lengths and chromatic number
Authors: Cordero‐Michel Narda , Galeana‐Sánchez Hortensia
Published: September 2023

In this paper we obtain the following upper bound for the chromatic number of a graph : Let be a connected graph with at least one cycle and an integer, with . If is the length of a longest cycle in whose length is congruent to 1 modulo , and is the length of a shortest cycle in whose length is congruent to 1 modulo , then . This generalizes a theorem by Diwan et al. Moreover, we give a polynomial time algorithm to get a proper coloring with such number of colors. Additionally, we give other upper bounds for the chromatic number of a graph, in terms of its cycle lengths. We also give a method to obtain the minimum , for which a graph satisfies the hypotheses of the following two outstanding theorems: (1) Let be a graph, if for some positive integer with contains no cycle of length 1 modulo , then is ‐colorable, Tuza; (2) Let be a graph, if contains no cycle of length modulo for some integers and with and , then is ‐colorable if and ‐colorable otherwise, Chen et al. So we get the best bound that each one of these two results allows.
Telehealth effectiveness for pre‐exposure prophylaxis delivery in Brazilian public services: the Combine! Study
Authors: Grangeiro Alexandre , Santos Lorruan Alves do , Estevam Denize Lotufo , Munhoz Rosemeire , Arruda Érico , de Moraes Renata Amaral , de Quadros Winkler Lisiane , Neves Lis Aparecida de Souza , Santos Juliane Cardoso Villela , Kruppa Mariele , Zucchi Eliana Miura , Escuder Maria Mercedes , Leal Andréa Fachel , Koyama Mitti Ayako Hara , Peres Maria Fernanda Tourinho , Couto Marcia Thereza , Neto José Eluf ,   The Combine! Research Group
Published: September 2023

Introduction

Pre‐exposure prophylaxis (PrEP) delivery based on user needs can enhance PrEP access and impact. We examined whether telehealth for daily oral PrEP delivery could change the indicators of care related to prophylactic use in five Brazilian public HIV clinics (testing centres, outpatient clinics and infectious disease hospitals).

Methods

Between July 2019 and December 2020, clients on PrEP for at least 6 months could transition to telehealth or stay with in‐person follow‐up. Clients were clinically monitored until June 2021. A desktop or mobile application was developed, comprising three asynchronous consultations and one annual in‐person consultation visit. Predictors influencing telehealth preference and care outcomes were examined. The analysis encompassed intent‐to‐treat (first choice) and adjustments for sexual practices, schooling, age, duration of PrEP use and PrEP status during the choice period.

Results

Of 470 users, 52% chose telehealth, with the adjusted odds ratio (aOR) increasing over time for PrEP use (aOR for 25–months of use: 4.90; 95% CI: 1.32–18.25), having discontinued PrEP at the time of the choice (aOR: 2.91; 95% CI: 1.40–6.06) and having health insurance (aOR: 1.91; 95% CI: 1.24–2.94) and decreasing for those who reported higher‐risk behaviour (aOR for unprotected anal sex: 0.51; 95% CI: 0.29–0.88). After an average follow‐up period of 1.6 years (95% CI: 1.5–1.7), the risk of discontinuing PrEP (not having the medication for more than 90 days) was 34% lower with telehealth (adjusted hazard ratio: 0.66; 95% CI: 0.45–0.97). When adjusted by mixed linear regression, no differences in adherence (measured by mean medication possession rate) were found between in‐person and telehealth (p = 0.486) or at pre‐ and post‐telehealth follow‐ups (p = 0.245). Sexually transmitted infections increased between the pre‐follow‐up and post‐follow‐up choices and were not associated with in‐person or telehealth (p = 0.528). No HIV infections were observed.

Conclusions

Our findings indicate that telehealth for PrEP delivery can enhance service rationalization and reinforce the prevention cascade. This approach reduces prophylaxis interruptions and is mainly preferred by individuals with lower demands for healthcare services.
Prisoners' reasons for denial of guilt for their alleged crimes during interrogation and factors related to their denial
Authors: Wachi Taeko , Yokota Kaeko , Otsuka Yusuke , Hirama Kazuki , Watanabe Kazumi , Koyama Hiroki , Takamiya Eisuke , Suzuki Nozomu , Inozume Yusuke
Published: September 2023

This study investigated predictive factors of prisoners' denial of guilt for their alleged crimes during interrogation. We administered a self‐reported questionnaire to new male prisoners who were convicted of theft and/or fraud and had denied the crime during interrogation. First, we analysed the reasons for their denial and identified factors of Anxiety and Refusal. Next, we investigated which interrogator's behaviour the prisoners believed had influenced their denial and identified three factors: Persuasion, Non‐Presentation of Evidence, and Confrontation. Finally, we examined whether the prisoners' denial at the conclusion of interrogation would be predicted by these factors, specifically in terms of the prisoners' reasons for denial, the interrogator's behaviour and the characteristics of the prisoners and their crimes. The results revealed that marital status, and Anxiety and Non‐Presentation of Evidence were predictive of denial at the conclusion of interrogation. Interrogators need to consider these factors when interviewing denying suspects.
Unique Patterns of Body Composition and Anthropometric Measurements During Maturation in Neonatal Intensive Care Unit Neonates: Opportunities for Modifying Nutritional Therapy and Influencing Clinical Outcomes
Authors: Algotar Anushree , Shaikhkhalil Ala K. , Siler‐Wurst Kim , Sitaram Swetha , Gulati Ish , Jadcherla Sudarshan R.
Published: September 2023

Background

Body composition is an important predictor of long‐term outcomes in neonates and may be altered by several factors. Innovative methods like air displacement plethysmography (ADP) can safely and reliably measure body composition, potentially assisting in individualization of nutrition therapy.

Objectives

1) To characterize patterns of body composition change in convalescing neonates in the neonatal intensive care unit (NICU) and examine factors leading to variation. 2) To evaluate if the time interval between 2 measurements via ADP can detect significant changes.

Methods

NICU infants underwent anthropometry and body composition measurements by ADP at 37.5±0.7 weeks (Time 1) and 41.0±0.7 weeks (Time 2) postmenstrual age. Nutrition data were recorded. Data were analyzed using paired t‐tests and linear regression models, presented as mean±SE, median (IQR), or %.

Results

Twenty‐two neonates (54% males, 32.2±0.9 weeks gestation) were evaluated with a median interval of 3.6 (2.9–4.0) weeks between studies. Mean weight and % body fat increased significantly. There was no significant difference between mean weight and mean % body fat compared with normal references. Abdominal girth increased and mid‐arm circumference decreased (p<0.01). Preterm group had higher mean % body fat (10.1) than term infants (6.5), p = 0.03.

Conclusion

Longitudinal assessment of body composition can effectively assess nutrition status of fragile NICU infants. Although, an interval of 2.9–4.0 weeks between consecutive measurements detected significant changes in body composition, more frequent measurements are needed to determine nutrition factors responsible for body composition changes.
Early Protein Inadequacy Is Associated With Longer Intensive Care Unit Stay and Fewer Ventilator‐Free Days: A Retrospective Analysis of Patients With Prolonged Surgical Intensive Care Unit Stay
Authors: Yeh D. Dante , Fuentes Eva , Quraishi Sadeq A. , Lee Jarone , Kaafarani Haytham M. A. , Fagenholz Peter , Butler Kathryn , DeMoya Marc , Chang Yuchiao , Velmahos George
Published: September 2023

Background

Failure to provide adequate nutrition in the intensive care unit (ICU) may be particularly harmful for patients with prolonged critical illness. We hypothesized that early nutrition inadequacy is more influential for those requiring a longer ICU stay versus those requiring a shorter stay.

Methods

We enrolled 280 adult patients with prolonged surgical ICU stay who were receiving enteral nutrition for >72 hours. Subjects were divided into 2 groups: shortICU (<14 days) and longICU (≥14 days). Nutrition deficits at ICU days 3 and 7 were calculated. To investigate whether early nutrient deficit was associated with ICU length of stay (LOS), hospital LOS, 28‐day ventilator‐free days, and discharge disposition (home/rehabilitation vs death/nursing home), we performed linear and logistic regression analyses controlling for age, sex, body mass index, and APACHE II (Acute Physiology and Chronic Health Evaluation).

Results

While the shortICU (n = 163) and longICU (n = 117) groups were similar in age, APACHE II, Injury Severity Score, energy/protein prescription, and enteral nutrition initiation within 48 hours, the longICU group was more commonly male (76% vs 61%, P = .007) and had higher body mass index (27.4 vs 25.6, P = .007). Significant interactions occurred: in the longICU group but not the shortICU group, protein deficits were associated with longer ICU stay and fewer 28‐day ventilator‐free days.

Conclusions

Early protein deficits accumulating at ICU days 3 and 7 are associated with worse clinical outcomes among patients requiring longer ICU stays. Additional studies are required to confirm these findings.
In situ synthesis of PuCl3 and corresponding Raman and density functional theory vibrational modes
Authors: Hanson Alexa , Hubley Nicholas , Atta‐Fynn Raymond , Batista Enrique , Hernandez Sarah , Scott Brian
Published: September 2023

The experimental and calculated Raman spectrum of PuCl3 has been reported for the first time. PuCl3 is a primary species found in plutonium metal refinement, specifically in pyrochemical salt processes including multicycle direct oxide reduction, metal chlorination, and electrorefining. As such, Raman signatures of PuCl3 could serve as potential forensic indicators of material process history. A novel technique for synthesizing PuCl3 from the in situ chlorination of plutonium metal with HCl was developed to establish these signatures. Cerium metal surrogates were utilized to ensure optimization of the plutonium experiments and to minimize personnel exposure, and all experiments were carried out in a Raman reaction chamber designed for air‐tight, high vacuum environments. In situ Raman spectroscopy was employed in conjunction with density functional theory (DFT) to investigate the vibrational modes of PuCl3. Associated mixed oxy and hydroxyl phases are also reported. The combined Raman and DFT results have eliminated inconsistencies in Raman mode assignments for the MX3 family of metal chlorides having P63/m symmetry, and IR modes derived from the DFT calculations are additionally presented. The data observed in this study are of potential interest to nuclear forensic analyses, nuclear sample aging, nuclear energy, plutonium processing, and stockpile stewardship.
New esters from the essential oil of dry flowers of elder (Sambucus nigra L.)
Authors: Raičević Vidak , Mladenović Marko , Aćimović Milica , Radulović Niko
Published: September 2023

BACKGROUND

Elder (Sambucus nigra L.) has relevance for the food, fragrance and pharmaceutical industries. Flowers of this species emit a very pleasant scent; for processing purposes, inflorescences are either collected from the wild or harvested from a cultivated crop. The study of elderflower‐derived volatiles bears both phytochemical and commercial importance.

RESULTS

Three samples of dry elderflower essential oil obtained from laboratory‐scale hydrodistillations were analyzed. By use of gas chromatography‐mass spectrometry, synthesis and NMR studies of chromatographic fractions of a distillation water extract prepared in a semi‐industrial scale steam distillation, 252 constituents of the oil were identified; 115 compounds were not previously reported as elderflower volatiles, seven of which were new natural esters. Particularly interesting were those of isosenecioic (3‐methylbut‐3‐enoic) acid because these were never before found in the plant kingdom.

CONCLUSION

With these identifications, the known essential oil constituents accounted for 89.0–93.0% of the analyzed samples. Although the number of known S. nigra flower‐derived volatiles is now quite high, further research (both analytical and olfactory) is needed to unveil all of the relevant contributions to the unique odor of elderflowers. © 2023 Society of Chemical Industry.
Differential habitat use between demographic states of black bears in managed timber forests
Authors: Evans Bryn E. , Brehm Allison M. , Franzoi Dri Gabriela , Bolinjkar Amay , Archambault Griffin , Mortelliti Alessio
Published: September 2023

The long‐term effects of intensive forest harvest on sensitive demographic stages of the American black bear (Ursus americanus) have been often overlooked. Much of Maine, USA, is covered in forests that are hospitable to bears and commercial timber harvest. To investigate the potential effects of differing intensities of disturbance on black bears, and on females with cubs particularly, we designed a large‐scale natural experiment with 197 motion‐sensitive camera sites dispersed over representative forest stands in northern and central Maine. Using multi‐state occupancy models, we distinguished the overall trends in space use by females with young versus adult bears without young. Forest disturbance at large spatial scales was positively associated with the probability of use for both demographic groups and the availability of hardwood trees was an additional important factor for habitat use by females with young. Our study illustrates the use of motion‐sensitive cameras to monitor and understand habitat use by distinct life‐history stages of animals living in human‐modified landscapes, and results indicate that managers can maintain black bear habitat in areas of active forest harvest by ensuring the availability of hardwood species.
Mountain glaciers influence biogeochemical and ecological characteristics of high‐elevation lakes across the northern Rocky Mountains, USA
Authors: Vanderwall Joseph W. , Muhlfeld Clint C. , Tappenbeck Tyler H. , Giersch Joseph , Ren Ze , Elser James J.
Published: September 2023

Mountain glaciers are retreating rapidly due to climate change, leading to the formation of downstream lakes. However, little is known about the physical and biogeochemical conditions in these lakes across a range of glacial influence. We surveyed alpine lakes fed by both glacial and snowpack meltwaters and those fed by snowpack alone to compare nutrient concentrations, stoichiometry, water clarity, chlorophyll, and zooplankton communities. Total phosphorus (TP) and soluble reactive phosphorus were two times higher in glacial lakes than in non‐glacial lakes, while nitrate concentrations were three times higher. However, organic carbon concentrations in glacial lakes were two times lower than in non‐glacial lakes. The carbon‐to‐phosphorus ratio and the nitrogen‐to‐phosphorus ratio of lake seston increased with water clarity in glacial lakes, suggesting that turbidity from glacial flour increases light limitation and increases stoichiometric food quality for zooplankton in newly formed lakes. However, chlorophyll a concentrations did not differ between lake types. Through structural equation modeling, we found that glaciers exhibit a bidirectional association with nitrate and TP concentrations, perhaps mediated through landscape vegetation and lake clarity. Zooplankton communities in high‐turbidity glacial lakes were largely composed of cyclopoid copepods and rotifers (i.e., non‐filter feeders), while non‐glacial lakes tended to be dominated by calanoid copepods and cladocerans (i.e., filter feeders). Our results show that glacier‐influenced lakes have biogeochemical and ecological characteristics distinct from snow‐fed mountain lakes. Sustained studies are needed to assess the dynamics of these unique features as the influence of the alpine cryosphere fades under ongoing climate change.
Magnesium Status, Genetic Variants of Magnesium‐Related Ion Channel Transient Receptor Potential Membrane Melastatin 6 (TRPM6) and the Risk of Gestational Diabetes Mellitus in Chinese Pregnant Women: A Nested Case–Control Study
Authors: Huang Shanshan , Ge Yanyan , Li Yan , Cui Ningning , Tan Le , Guo Shu , Wang Shanshan , Hao Liping , Lei Gang , Yang Xuefeng
Published: September 2023

Scope

Magnesium plays an important role in regulating glucose metabolism. The study attempts to explore association between magnesium status and single nucleotide polymorphisms (SNPs) of gene involved in magnesium absorption‐transient receptor potential membrane melastatin 6 (TRPM6) and gestational diabetes mellitus (GDM) risk

Methods and results

A nested case–control study including 170 GDM cases and matched 340 controls is conducted based on Tongji Birth Cohort. Dietary, serum, and urine magnesium are evaluated before the diagnosis of GDM. Compared to the lowest tertile, women in the highest tertile of serum magnesium are at a lower risk of GDM (adjusted odds ratio [aOR] 0.42, 95% confidence intervals [CI] 0.21–0.84). Serum magnesium is inversely associated with insulin and homeostatic model assessment of insulin resistance (β = −0.05, p = 0.002; β = −0.04, p = 0.001, respectively). The aOR for GDM in carriers of the CT or CC genotypes of TRPM6 rs2274924 compared with carriers of the TT genotype is 2.76 (95% CI 1.78–4.26). Dietary magnesium is positively associated with serum magnesium (β = 0.02, p = 0.004), but not with GDM risk.

Conclusion

Serum magnesium and the TRPM6 rs2274924 polymorphism are associated with the risk of GDM.
Accelerated multislice MRI with patterned excitation
Authors: de Zwart Jacco A. , van Gelderen Peter , Wang Yicun , Duyn Jeff H.
Published: September 2023

Purpose

Accelerate multislice 2D MRI by using RF pulses that simultaneously act on different slices to combine contrast preparation and image acquisition.

Theory and Methods

MRI applications often require the use of multiple RF pulses to generate desired contrast and prepare the signal for readout. Examples are the use of inversion prepulses to generate T1 contrast, or the use of spin‐echo preparations to generate T2 or diffusion contrast. In multislice MRI, this separation of contrast preparation and readout can render scans time‐inefficient and lengthy. We introduce a class of pulse sequences that overcomes this inefficiency by combining contrast preparation and signal readout. This is accomplished by using RF pulses that manipulate the magnetization of multiple slices simultaneously and a gradient crusher scheme that selects a target slice for readout.

Results

Feasibility of the method was demonstrated for spin echo–based measurement of water diffusion and tissue pulsation in human brain at 3 T. Increases in time‐efficiency and reductions in scan time were highly dependent on specific implementation and reached as high as 25% and 53%, respectively.

Conclusion

A novel approach to multislice MRI is demonstrated that reduces scan time for specific applications.
Modifiable kidney disease risk factors among nondiabetic adults with obesity from the Multi‐Ethnic Study of Atherosclerosis
Authors: Harhay Meera N. , Kim Yuna , Moore Kari , Harhay Michael O. , Katz Ronit , Shlipak Michael G. , Mattix‐Kramer Holly J.
Published: September 2023

Objective

It is unknown whether weight change or physical fitness is associated with chronic kidney disease (CKD) risk among nondiabetic adults with obesity.

Methods

This was a prospective, longitudinal cohort study of adults with obesity without baseline CKD or diabetes enrolled in the Multi‐Ethnic Study of Atherosclerosis (MESA). Linear mixed‐effects and multistate models were adjusted for demographics, time‐varying covariates including blood pressure, and comorbidities these were used to examine associations of weight change and slow walking pace (<2 miles/h) with (i) rate of annual estimated glomerular filtration rate (eGFR) decline and (ii) incident CKD, defined as eGFRCr‐Cys < 60 mL/min/1.73 m2, and tested for interaction by baseline hypertension status.

Results

Among 1208 included MESA participants (median BMI 33.0 kg/m2 [interquartile range 31.2–35.9]), 15% developed CKD. Slow walking pace was associated with eGFR decline (−0.27 mL/min/1.73 m2/year; 95% CI: −0.42 to −0.12) and CKD risk (adjusted hazard ratio 1.48; 95% CI: 1.08 to 2.01). Weight gain was associated with CKD risk (adjusted hazard ratio 1.34; 95% CI: 1.02 to 1.78 per 5 kg weight gain from baseline). There was no significant interaction by baseline hypertension status.

Conclusions

Slow walking pace and weight gain were associated with CKD risk among adults with obesity who did not have diabetes at baseline.
Enhancing mechanical properties of polycarbonate parts developed by fused filament fabrication using RSM‐TOPSIS hybrid approach
Authors: Faroze Faheem , Srivastava Vineet , Batish Ajay
Published: September 2023

Fused filament fabrication (FFF) is a high‐tech additive manufacturing technique with a wide range of applications, as it allows the production of functional parts with complex geometries in a reasonable time. Mechanical characteristics and dimensional accuracy must be estimated for the functional testing of products created with different polymeric materials. The mechanical characteristics and dimensional quality of manufactured parts are determined by several process variables. The purpose of this research is to determine the effect of four significant process variables (layer thickness, filament extrusion temperature, extrusion width, and printing speed) on the mechanical characteristics (tensile, three‐point bending, compression, Izod, and shear strengths) of FFF‐printed polycarbonate parts. Statistical models were created using the central composite rotatable design of the response surface methodology to demonstrate the relationship between the mechanical properties and the process factors. The accuracy of the developed models was assessed using ANOVA. TOPSIS analysis has been used to determine the optimal process conditions for achieving the optimum mechanical quality characteristics of FFF‐printed polycarbonate parts. The fractured and deformed surfaces of the test samples were examined using scanning electron microscopy.

Highlights

Effect of process variables on mechanical properties of FFF‐printed PC parts was analyzed.

Quadratic models based on the CCRD design of RSM methodology have been developed.

The models correlate the mechanical characteristics to the process variables.

ANOVA was used to determine the developed model's adequacy.

TOPSIS was used to optimize the process conditions.
Genetic variation in Loudetia simplex supports the presence of ancient grasslands in Madagascar
Authors: Tiley George P. , Crowl Andrew A. , Almary Tchana O. M. , Luke W. R. Quentin , Solofondranohatra Cédrique L. , Besnard Guillaume , Lehmann Caroline E. R. , Yoder Anne D. , Vorontsova Maria S.
Published: September 2023

Societal Impact Statement

Recognizing Loudetia‐dominated grasslands were widespread prior to human colonization highlights that open ecosystems were and continue to be an important component of Madagascar's biodiversity. A better understanding of the plant species that form grassland ecosystems is necessary for effective land management strategies that support livelihoods, but substantial financial and logistical barriers exist to implementing conservation genetic studies using contemporary genomic tools. Some challenges for population genetic analyses of non‐model polyploids lacking reference genomes can be ameliorated by developing computational resources that leverage a cost‐effective data generation strategy that requires no prior genetic knowledge of the target species. This may benefit conservation programs with small operating budgets while reducing uncertainty compared to status quo microsatellite assays.

The extent of Madagascar's grasslands prior to human colonization is unresolved. We used population genetic analyses of a broadly dominant C4 fire‐adapted grass, Loudetia simplex, as a proxy for estimating grassland change through time. We carefully examined the utility of target‐enrichment data for population genetics to make recommendations for conservation genetics. We explored the potential of estimating individual ploidy levels from target‐enrichment data and how assumptions about ploidy could affect analyses.

We developed a novel bioinformatic pipeline to estimate ploidy and genotypes from target‐enrichment data. We estimated standard population genetic summary statistics in addition to species trees and population structure. Extended Bayesian skyline plots provided estimates of population size through time for empirical and simulated data.

All Malagasy L. simplex individuals sampled in this study formed a clade and possibly indicated an ancestral Central Highland distribution of 800 m in altitude and above. Demographic models suggested grassland expansions occurred prior to the Last Interglacial Period and supported extensive grasslands prior to human colonization. Though there are limitations to target‐enrichment data for population genetic studies, we find that analyses of population structure are reliable.

Genetic variation in L. simplex supports widespread grasslands in Madagascar prior to the more recent periods of notable paleoclimatic change. However, the methods explored here could not differentiate between paleoclimatic change near the Last Glacial Maximum and anthropogenic effects. Target‐enrichment data can be a valuable tool for analyses of population structure in the absence a reference genome.
CC+: A searchable database of validated coiled coils in PDB structures and AlphaFold2 models
Authors: Kumar Prasun , Petrenas Rokas , Dawson William M. , Schweke Hugo , Levy Emmanuel D. , Woolfson Derek N.
Published: September 2023

α‐Helical coiled coils are common tertiary and quaternary elements of protein structure. In coiled coils, two or more α helices wrap around each other to form bundles. This apparently simple structural motif can generate many architectures and topologies. Coiled coil‐forming sequences can be predicted from heptad repeats of hydrophobic and polar residues, hpphppp, although this is not always reliable. Alternatively, coiled‐coil structures can be identified using the program SOCKET, which finds knobs‐into‐holes (KIH) packing between side chains of neighboring helices. SOCKET also classifies coiled‐coil architecture and topology, thus allowing sequence‐to‐structure relationships to be garnered. In 2009, we used SOCKET to create a relational database of coiled‐coil structures, CC+, from the RCSB Protein Data Bank (PDB). Here, we report an update of CC+ following an update of SOCKET (to Socket2) and the recent explosion of structural data and the success of AlphaFold2 in predicting protein structures from genome sequences. With the most‐stringent SOCKET parameters, CC+ contains ≈12,000 coiled‐coil assemblies from experimentally determined structures, and ≈120,000 potential coiled‐coil structures within single‐chain models predicted by AlphaFold2 across 48 proteomes. CC+ allows these and other less‐stringently defined coiled coils to be searched at various levels of structure, sequence, and side‐chain interactions. The identified coiled coils can be viewed directly from CC+ using the Socket2 application, and their associated data can be downloaded for further analyses. CC+ is available freely at http://coiledcoils.chm.bris.ac.uk/CCPlus/Home.html. It will be updated automatically. We envisage that CC+ could be used to understand coiled‐coil assemblies and their sequence‐to‐structure relationships, and to aid protein design and engineering.
IPEx: A gamification tool for learner application of pharmacologic principles of opioid use, misuse, and addiction
Authors: Karpa Kelly , Ward Josie , Stegman Melanie , Berg Arthur , Leong Shou Ling
Published: September 2023

Opioids are often prescribed to treat chronic pain ailments, despite lack of evidence for many conditions. Prescriptions frequently become the gateway to opioid misuse and abuse. In response to the opioid crisis, medical school educators in the state of Pennsylvania developed core competencies pertaining to opioids and addiction for which all medical students should demonstrate proficiency before graduation. To enable students to achieve these competencies, we developed a web‐based app (IPEx) that delivers a gamified experience for learners in which they are (re)exposed to opioid competencies and practice applying pharmacologic principles in the context of a series of longitudinal patient scenarios. Learning and application are measured by student responses to application questions before and after each of five modules. Prior to launching the IPEx tool broadly, we wished to test the application questions; thus, we invited fourth year medical students to complete a 45 question quiz based on IPEx module content. Students had no specific preparation prior to taking the quiz but had been exposed to all content elsewhere in the curriculum. A total of 45 of 141 medical students (32%) opted to complete the quiz (mean score was 47% ± 13%; range 18%–73%). Cronbach alpha for the instrument was .74. These results suggest that the instrument has internal validity, and medical students have room for growth when it comes to application of opioid related competencies, a situation that the IPEx tool may be uniquely suited to remedy.
A Mechanism Underpinning the Bioenergetic Metabolism‐Regulating Function of Gold Nanocatalysts
Authors: Wang Zixin , Henriques Alexandre , Rouvière Laura , Callizot Noëlle , Tan Lin , Hotchkin Michael T. , Rossignol Rodrigue , Mortenson Mark G. , Dorfman Adam R. , Ho Karen S. , Wang Hui
Published: September 2023

Bioenergetic deficits are known to be significant contributors to neurodegenerative diseases. Nevertheless, identifying safe and effective means to address intracellular bioenergetic deficits remains a significant challenge. This work provides mechanistic insights into the energy metabolism‐regulating function of colloidal Au nanocrystals, referred to as CNM‐Au8, that are synthesized electrochemically in the absence of surface‐capping organic ligands. When neurons are subjected to excitotoxic stressors or toxic peptides, treatment of neurons with CNM‐Au8 results in dose‐dependent neuronal survival and neurite network preservation across multiple neuronal subtypes. CNM‐Au8 efficiently catalyzes the conversion of an energetic cofactor, nicotinamide adenine dinucleotide hydride (NADH), into its oxidized counterpart (NAD+), which promotes bioenergy production by regulating the intracellular level of adenosine triphosphate. Detailed kinetic measurements reveal that CNM‐Au8‐catalyzed NADH oxidation obeys Michaelis–Menten kinetics and exhibits pH‐dependent kinetic profiles. Photoexcited charge carriers and photothermal effect, which result from optical excitations and decay of the plasmonic electron oscillations or the interband electronic transitions in CNM‐Au8, are further harnessed as unique leverages to modulate reaction kinetics. As exemplified by this work, Au nanocrystals with deliberately tailored structures and surfactant‐free clean surfaces hold great promise for developing next‐generation therapeutic agents for neurodegenerative diseases.
Self‐Catalyzed Hydrogenated Carbon Nano‐Onions Facilitates Mild Synthesis of Transparent Nano‐Polycrystalline Diamond
Authors: Ma Shuailing , Zhao Yongsheng , Li Hailong , Farla Robert , Zhang Zihan , Zhou Chao , Zhao Xingbin , Huang Yanping , Liu Yanhui , Bao Kuo , Yang Bin , Yang Xigui , Zhu Pinwen , Tao Qiang , Cui Tian
Published: September 2023

Transparent nano‐polycrystalline diamond (t‐NPD) possesses superior mechanical properties compared to single and traditional polycrystalline diamonds. However, the harsh synthetic conditions significantly limit its synthesis and applications. In this study, a synthesis routine is presented for t‐NPD under low pressure and low temperature conditions, 10 GPa, 1600 °C and 15 GPa, 1350 °C similar with the synthesis condition of organic precursor. Self‐catalyzed hydrogenated carbon nano‐onions (HCNOs) from the combustion of naphthalene enable synthesis under nearly industrial conditions, which are like organic precursor and much lower than that of graphite and other carbon allotropes. This is made possible thanks to the significant impact of hydrogen on the thermodynamics, as it chemically facilitates phase transition. Ubiquitous nanotwinned structures are observed throughout t‐NPD due to the high concentration of puckered layers and stacking faults of HCNOs, which impart a Vickers hardness about 140 GPa. This high hardness and optical transparency can be attributed to the nanocrystalline grain size, thin intergranular films, absence of secondary phase and pore‐free features. The facile and industrial‐scale synthesis of the HCNOs precursor, and mild synthesis conditions make t‐NPD suitable for a wide range of potential applications.
The Coexistence of Superconductivity and Topological Order in Van der Waals InNbS2
Authors: Zheng Bo , Feng Xukun , Liu Bo , Liu Zhanfeng , Wang Shasha , Zhang Ying , Ma Xiang , Luo Yang , Wang Changlong , Li Ruimin , Zhang Zeying , Cui Shengtao , Lu Yalin , Sun Zhe , He Junfeng , Yang Shengyuan A. , Xiang Bin
Published: September 2023

The research on systems with coexistence of superconductivity and nontrivial band topology has attracted widespread attention. However, the limited availability of material platforms severely hinders the research progress. Here, it reports the first experimental synthesis and measurement of high‐quality single crystal van der Waals transition‐metal dichalcogenide InNbS2, revealing it as a topological nodal line semimetal with coexisting superconductivity. The temperature‐dependent measurements of magnetization susceptibility and electrical transport show that InNbS2 is a type‐II superconductor with a transition temperature Tc of 6 K. First‐principles calculations predict multiple topological nodal ring states close to the Fermi level in the presence of spin–orbit coupling. Similar features are also observed in the as‐synthesized BiNbS2 and PbNbS2 samples. This work provides new material platforms ANbS2 (A = In, Bi, and Pb) and uncovers their intriguing potential for exploring the interplay between superconductivity and band topology.
Electrocatalytic Coenhancement of Bimetallic Polyphthalocyanine‐Anchored Ru Nanoclusters Enabling Efficient Overall Water Splitting at Ampere‐Level Current Densities
Authors: Chen Hao , Ding Rong , Liu Bo‐Wen , Zeng Fu‐Rong , Zhao Hai‐Bo
Published: September 2023

Efficient electrocatalysts capable of operating continuously at industrial ampere‐level current densities are crucial for large‐scale applications of electrocatalytic water decomposition for hydrogen production. However, long‐term industrial overall water splitting using a single electrocatalyst remains a major challenge. Here, bimetallic polyphthalocyanine (FeCoPPc)‐anchored Ru nanoclusters, an innovative electrocatalyst comprising the hydrogen evolution reaction (HER) active Ru and the oxygen evolution reaction (OER) active FeCoPPc, engineered for efficient overall water splitting are demonstrated. By density functional theory calculations and systematic experiments, the electrocatalytic coenhancement effect resulting from unique charge redistribution, which synergistically boosts the HER activity of Ru and the OER activity of FeCoPPc by optimizing the adsorption energy of intermediates, is unveiled. As a result, even at a large current density of 2.0 A cm−2, the catalyst exhibits low overpotentials of 220 and 308 mV, respectively, for HER and OER. It exhibits excellent stability, requiring only 1.88 V of cell voltage to achieve a current density of 2.0 A cm−2 in a 6.0 m KOH electrolyte at 70 °C, with a remarkable operational stability of over 100 h. This work provides a new electrocatalytic coenhancement strategy for the design and synthesis of electrocatalyst, paving the way for industrial‐scale overall water splitting applications.
RADF: Architecture decomposition for function as a service
Authors: Zhu Lulai , Tamburri Damian Andrew , Casale Giuliano
Published: September 2023

As the most successful realization of serverless, function as a service (FaaS) brings in a novel cloud computing paradigm that can save operating costs, reduce management effort, enable seamless scalability, and augment development productivity. Migration of an existing application to the serverless architecture is, however, an intricate task as a great number of decisions need to be made along the way. We propose in this paper RADF, a semi‐automatic approach that decomposes a monolith into serverless functions by analyzing the business logic inherent in the interface of the application. The proposed approach adopts a two‐stage refactoring strategy, where a coarse‐grained decomposition is performed at first, followed by a fine‐grained one. As such, the decomposition process is simplified into smaller steps and adaptable to generate a solution at either microservice or function level. We have implemented RADF in a holistic DevOps methodology and evaluated its capability for microservice identification and feasibility for code refactoring. In the evaluation experiments, RADF achieves lower coupling and relatively balanced cohesion, compared to previous decomposition approaches.
Extracellular polymeric substances and microbial community shift during the start‐up of a single‐stage partial nitritation/anammox process
Authors: Men Yan , Liu Lingjie , Wang Shaopo , Bi Yanmeng , Meng Fansheng , Qiu Chunsheng , Wang Dong , Yu Jingjie , Yang Yifeng
Published: September 2023

A sequencing batch reactor (SBR) was operated to investigate variations of extracellular polymeric substances (EPS) and microbial community during the start‐up of the single‐stage partial nitritation/anammox (SPN/A) process at intermittent aeration mode. The SPN/A system was successfully started on day 34, and the nitrogen removal efficiency and total nitrogen loading rate were 82.29% and 0.31 kg N/(m3·day), respectively. Furthermore, the relationship between the protein secondary structures and microbial aggregation was strongly related. The α‐helix/ (β‐sheet + random coil) ratios increased obviously from 0.20 ± 0.03 to 0.23 ± 0.01, with the sludge aggregation mean size increased from 56 to 107 μm during the start‐up of SPN/A. During the start‐up of SPN/A, Candidatus Kuenenia was the primary anammox bacteria, whereas Nitrospira was the main functional bacteria of nitrite‐oxidizing bacteria. Correlation between the microbial community and EPS components was performed. The EPS and microbial community played important roles in keeping stable nitrogen removal and the formation of sludge granules.

Practitioner Points

Intermittent aeration strategy promoted SPN/A system start‐up.

EPS composition and protein secondary structure were related with the sludge disintegration and aggregation.

Microbial community shift existed and promoted the stability of sludge and reactor performance during SPN/A start‐up.
Taming a leading theoretical uncertainty in HH measurements via accurate simulations for $$ \textrm{b}\overline{\textrm{b}}\textrm{H} $$ production
Authors: Manzoni Stefano , Mazzeo Elena , Mazzitelli Javier , Wiesemann Marius , Zaro Marco
Published: September 2023

Abstract

We present a new simulation for Higgs boson production in association with bottom quarks ($$ b\overline{b}H $$
b

b
¯

H
) at next-to-leading order (NLO) accuracy matched to parton showers in hadronic collisions. Both contributions, the standard one proportional to the bottom-quark Yukawa coupling and the loop-induced one proportional to the top-quark Yukawa coupling from the gluon-fusion process, are taken into account in a scheme with massive bottom quarks. Therefore, we provide the full simulation of the $$ b\overline{b}H $$
b

b
¯

H
final state in the Standard Model, which constitutes also a crucial background to measurements for Higgs-boson pair (HH) production at the Large Hadron Collider when at least one of the Higgs bosons decays to bottom quarks. So far, the modeling of the $$ b\overline{b}H $$
b

b
¯

H
final state induced one of the dominant theoretical uncertainties to HH measurements, as the gluon-fusion component was described only at the leading order (LO) with uncertainties of $$ \mathcal{O} $$
O
(100%). Including NLO corrections in its simulation allows us to reduce the scale dependence to $$ \mathcal{O} $$
O
(50%) so that it becomes subdominant with respect to other systematic uncertainties. As a case study, we provide an in-depth analysis of the $$ b\overline{b}H $$
b

b
¯

H
background to HH measurements with realistic selection cuts in the 2b2γ channel. We also compare our novel simulation with the currently-employed ones, discussing possible issues and shortcomings of a scheme with massless bottom quarks. Finally, we propagate the effect of the new $$ b\overline{b}H $$
b

b
¯

H
simulation to HH searches in the 2b2γ and 2b2τ final states, and we find an improvement of up to 10% (20%) on the current (HL-LHC) limits on $$ {\sigma}_{\textrm{SM}}^{HH} $$

σ
SM
HH

.
Renormalisation group effects on SMEFT interpretations of LHC data
Authors: Aoude Rafael , Maltoni Fabio , Mattelaer Olivier , Severi Claudio , Vryonidou Eleni
Published: September 2023

Abstract

We explore the impact of Renormalisation Group (RG) effects in the Standard Model Effective Field Theory (SMEFT) interpretations of LHC measurements. We implement the RG running and mixing for the Wilson coefficients as obtained from the one-loop anomalous dimension matrix in the SMEFT into a Monte Carlo generator. This allows to consistently predict and combine in global fits collider observables characterised by different scales. As a showcase, we examine the impact of RG running in the strong coupling on the SMEFT predictions for $$ t\overline{t} $$
t

t
¯

production cross sections and differential distributions as well as on the bounds on the Wilson coefficients that can be obtained from current LHC data.
The effect of addition of 2DCT scans and 3DCT scans for the classification of tibial plateau fractures: a systematic review
Authors: Huitema Jellina Mariska , van der Gaast Nynke , Jaarsma Ruurd Lukas , Doornberg Job Nicolaas , Edwards Michael John Richard , Hermans Erik
Published: September 2023

Purpose

In this systematic review, we evaluate the effect of radiographs and 2D and 3D imaging techniques on the interobserver agreement of six commonly used classification systems for tibial plateau fractures.

Methods

In accordance with PRISMA guidelines, PubMed, Cochrane, Embase and Web of Science were searched for studies regarding the effect of 2D and 3D imaging techniques on the interobserver agreement of tibial plateau classification systems. Studies validating new classification systems, not providing own data or only providing information on the interobserver agreement for radiographs were excluded. Studies were scored based on the ROBINS-I risk of bias tool.

Results

Our review analysed 14 studies on different classification systems used for tibial plateau fractures in clinical practice, with the Schatzker classification being the most commonly used classification system. The results showed that the addition of 2D CT led to a significant improvement of interobserver agreement for one study. However, other included studies showed varying levels of interobserver agreement, ranging from fair to substantial according to the interpretation by Landis and Koch. The addition of 3D CT resulted in a significant deterioration in one study for the Schatzker classification. Similar to the addition of 2D CT, the interobserver agreement for the Schatzker classification with the addition of 3D CT were heterogeneous ranging from fair to almost perfect according to the interpretation by Landis and Koch.

Conclusions

The use of 2D CT can be recommended for classifying tibial plateau fractures with the Schatzker classification, AO/OTA classification and Hohl classification. The value of 3D CT on the interobserver agreement of commonly used classification systems remains uncertain and unproven. Therefore, we do not recommend the use of 3D CT for the classification of tibial plateau fractures. Overall, the advancement of imaging techniques is not in line with the advancement in interobserver agreement on fracture classification.