bluuebunny/crossref_metadata_2025_split huggingface dataset:
Multidisciplinary biophotonics, open science, and … plug & pray deep learning?
Authors: Opstad Ida S. 
Published: June 2022

AbstractDue to its great creative potential for innovation and scientific discovery, inter‐ and multidisciplinary collaboration is being increasingly encouraged by institutions and funding agencies. The increased opportunities in the multidisciplinary arena also come with significant challenges like the added experimental, analytical and logistical complexity, blended with a high likelihood of miscommunications. When is multidisciplinarity worth the effort, and how can we be better collaborators? With a focus on cross‐disciplinary collaborative work to answer burning questions in biology and biomedicine, this paper discusses both large challenges and opportunities with multidisciplinary biophotonics, how we can better navigate the arena of big data and artificial intelligence combined with open, reproducible science and biological discoveries.
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts
Authors: Maley Steven M. , Lief Graham R. , Buck Richard M. , Sydora Orson L. , Yang Qing , Bischof Steven M. , Ess Daniel H. 
Published: June 2022

AbstractQuantum‐mechanical‐based computational design of molecular catalysts requires accurate and fast electronic structure calculations to determine and predict properties of transition‐metal complexes. For Zr‐based molecular complexes related to polyethylene catalysis, previous evaluation of density functional theory (DFT) and wavefunction methods only examined oxides and halides or select reaction barrier heights. In this work, we evaluate the performance of DFT against experimental redox potentials and bond dissociation enthalpies (BDEs) for zirconocene complexes directly relevant to ethylene polymerization catalysis. We also examined the ability of DFT to compute the fourth atomic ionization potential of zirconium and the effect the basis set selection has on the ionization potential computed with CCSD(T). Generally, the atomic ionization potential and redox potentials are very well reproduced by DFT, but we discovered relatively large deviations of DFT‐calculated BDEs compared to experiment. However, evaluation of BDEs with CCSD(T) suggests that experimental values should be revisited, and our CCSD(T) values should be taken as most accurate.
Computational protocol for predicting 19F NMR chemical shifts for PFAS and connection to PFAS structure
Authors: Mifkovic Maleigh , Pauling Jessica , Vyas Shubham 
Published: June 2022

AbstractPer‐ and polyfluoroalkyl substances (PFAS) are robust “forever” chemicals that have become global environmental contaminants due to their inability to degrade using traditional techniques. In addition to the persistent nature of PFAS, the structural and functional diversity in PFAS creates a unique challenge in identification and remediation. Their identification is further complicated by the absence of standards for many PFAS. This work is aimed at developing a protocol for computing and establishing accurate 19F NMR chemical shifts for PFAS using density functional theory (DFT), which can aid in the identification of PFAS. The impact of solvation and basis sets was evaluated by comparing the computed data with the experimental measurements. Results showed the addition of dispersion corrections in the methodology improve the accuracy of calculated NMR parameters within 4 ppm of the experimental values. Adding a second diffuse function and additional polarization did not improve the accuracy, likely because of the electronegativity of fluorine which does not allow the electron density of fluorine atoms to be polarized. The inclusion of various implicit solvation (DMSO, chloroform, and water) yielded negligible differences in accuracy, and were overall less accurate than the gas phase calculations. The most accurate methodology was then applied to more environmentally relevant PFAS, and the impact of helical nature on the NMR signatures was evaluated. The implication of this work is to be able to improve the identification of structurally diverse PFAS using the 19F NMR.
On–off switching of the correlated motion in a rotation‐inversion dual‐mode molecular system
Authors: Chen Zi‐Jian , Lu Hsiu‐Feng , Chao Ito , Yang Jye‐Shane 
Published: June 2022

AbstractWe report herein a new rotation‐inversion dual‐motion molecular switch (1), in which a 3,3‐dimethylazetidinyl (DMAZ) group is the rotator and a stiff‐stilbene is the helical stator. There are two sets of nuclear magnetic resonance (NMR) signals in the DMAZ group, the H‐shaped AZ protons and the planar C2‐symmetrical Me protons, for probing the kinetics of the DMAZ rotation and the stiff‐stilbene inversion. While the two motion modes are highly correlated in (E)‐1, they are decoupled in (Z)‐1. The rotation‐inversion correlated motion in (E)‐1 is governed by the faster inversion mode, whereas the inversion is much slower than the rotation in (Z)‐1. Consequently, photochemical isomerization between (E)‐1 and (Z)‐1 switches not only the relative rate of the rotation versus inversion motion but also the on–off behavior of the rotation‐inversion correlated motion. This work shows the cooperation of two sets of proton signals in elucidating the correlated motion in a dual‐motion molecular system.
Genetic variants, gene expression, and soluble CD36 analysis in acute coronary syndrome: Differential protein concentration between ST‐segment elevation myocardial infarction and unstable angina
Authors: Parra‐Reyna Brenda , Padilla‐Gutiérrez Jorge Ramón , Aceves‐Ramírez Maricela , García‐Garduño Texali Candelaria , Martínez‐Fernández Diana Emilia , Jacobo‐García Jennifer J. , Valdés‐Alvarado Emmanuel , Valle Yeminia 
Published: June 2022

AbstractBackgroundAtherosclerosis plays an important role in the pathophysiology of acute coronary syndrome (ACS). CD36 is a scavenger receptor involved in lipid metabolism. Some single‐nucleotide variants in the non‐coding region could indirectly alter the expression and the function of the protein.ObjectiveThe aim of this study was to investigate the gene and protein expression associated with CD36 variants (rs1194182;C > G; rs1049654;C > A, rs1334512;G > T, and rs3211892;G > A) in ACS patients from the western Mexican population.MethodsWe recruited 310 ACS patients and 308 subjects in the control group (CG). Genotyping was determined by TaqMan SNP genotyping assays. CD36 expression at the mRNA level was quantified by TaqMan gene expression assays. Soluble CD36 (sCD36) was measured by enzyme‐linked immunosorbent assay.ResultsWe show that rs1194182G > C variant provides a protective effect with a 1.7‐fold lower susceptibility to develop ACS (p = 0.03); however, this association was masked by diabetes and dyslipidemia. We observed a higher sCD36 concentration in patient with ST‐segment elevation myocardial infarction (STEMI) compared with patients with unstable angina (UA) (p = 0.038). Likewise, in diabetic patients versus non‐diabetic (p < 0.001). We observed in patients an increase in CD36 mRNA expression (1.91 times higher) than in the CG (p = 0.02).ConclusionThe rs1194182 seems to be associated with diabetes in a risky manner, in ACS patients and protective for dyslipidemia in both groups. The concentration of sCD36 seems to be associated with the clinical spectrum of the ACS patients and the presence of diabetes, since patients with STEMI present significantly elevated level compared with UA.
ECG Evaluation as Part of the Clinical Pharmacology Strategy in the Development of New Drugs: A Review of Current Practices and Opportunities Based on Five Case Studies
Authors: Darpo Borje , Borin Marie , Ferber Georg , Galluppi Gerald R. , Hopkins Seth C. , Landry Ishani , Lo Arthur , Rege Bhaskar , Reyderman Larisa , Sun Lei , Watanabe Takao , Xue Hongqi , Yasuda Sally 
Published: June 2022

AbstractThe International Conference on Harmonization (ICH) E14 document was revised in 2015 to allow concentration–corrected QT interval (C–QTc) analysis to be applied to data from early clinical pharmacology studies to exclude a small drug‐induced effect on QTc. Provided sufficiently high concentrations of the drug are obtained in the first‐in‐human (FIH) study, this approach can be used to obviate the need for a designated thorough QT (TQT) study. The E14 revision has resulted in a steady reduction in the number of TQT studies and an increased use of FIH studies to evaluate electrocardiogram (ECG) effects of drugs in development. In this review, five examples from different sponsors are shared in which C–QTc analysis was performed on data from FIH studies. Case 1 illustrates a clearly negative C–QTc evaluation, despite observations of QTc prolongation at high concentrations in nonclinical studies. In case 2 C–QTc analysis of FIH data was performed prior to full pharmacokinetic characterization in patients, and the role of nonclinical assays in an integrated risk assessment is discussed. Case 3 illustrates a positive clinical C–QTc relationship, despite negative nonclinical assays. Case 4 demonstrates a strategy for characterizing the C–QTc relationship for a nonracemic therapy and formulation optimization, and case 5 highlights an approach to perform a preliminary C–QTc analysis early in development and postpone the definitive analysis until proof of efficacy is demonstrated. The strategy of collecting and storing ECG data from FIH studies to enable an informed decision on whether and when to apply C–QTc analysis to obviate the need for a TQT study is described.
Evaluation of mindfulness practice in mitigating impostor feelings in dental students
Authors: Pastan Christina DiBona , Mc Donough Allison Leigh , Finkelman Matthew , Daniels Juliette C. 
Published: June 2022

AbstractObjectivesThis study examined (i) the prevalence of impostor feelings in first‐year dental students, (ii) student perceptions of a mindfulness practice as a tool to cope with impostor feelings, and (iii) students’ ability to identify their level of impostor feelings.MethodsTwo hundred three D1 students at a single institution participated in a mandatory Mind‐Body Wellness Course that included the presentation “Understanding Imposter Phenomenon” (lecture #1) and a second presentation “Impostor Phenomenon and Mindfulness: Tools for Success” (lecture #2) 6 months later. Before lecture #2, all students predicted the level to which they suffer from imposter feelings and then took the Clance Impostor Phenomenon Scale (CIPS) to determine the actual level. After lecture #2, 155 of the students completed a survey on whether the mindfulness practices in the lecture impact their perceptions on coping with impostor feelings.ResultsFifty‐two percent of students were classified as frequent or intense impostors by the CIPS. Fifty‐one percent predicted their CIPS classification correctly; 43% underestimated their impostor classification. After lecture #2, 86% reported feeling confident they could recognize their impostor feelings, and 93% reported feeling more aware of how impostor feelings influence their thoughts, behaviors, and actions. Eighty‐six percent reported feeling the mindfulness exercise was a helpful tool to build habits to cope with impostor feelings; 83% reported feeling confident they could utilize mindfulness practices to mitigate these feelings when they arise.ConclusionsFrequent or intense impostor feelings may be common in first‐year dental students. Mindfulness practice has potential to mitigate such impostor feelings.
Daratumumab–bortezomib–dexamethasone use in relapsed POEMS syndrome
Authors: Khwaja Jahanzaib , Keh Ryan , Smyth Duncan , Lunn Michael Peter , D'Sa Shirley , Sive Jonathan 
Published: June 2022

AbstractPOEMS syndrome is a rareparaneoplastic disorder driven by an underlying low level plasma cell dyscrasiaand associated with elevated serum vascular endothelial growth factor (VEGF). Dueto its rarity, there are no internationally agreed standards of care, with verylimited data to guide management in the relapse setting. Agents used in myelomaare rational choices and have been employed. Daratumumab has been reported intwo case studies with lenalidomide‐dexamethasone, one in the upfront and one inthe relapsed setting. We are the first to report here three cases ofdaratumumab‐bortezomib‐dexamethasone (DVd) use in relapsed POEMS postautologous stem cell transplant with good VEGF and clinical responses. Our casesadd to the literature on efficacy of daratumumab and are the first to report onits safe use with bortezomib in relapsed POEMS. It should be considered as aclinical option, in patients not responding to conventional first linetherapies.
Associations between hospitalist physician workload, length of stay, and return to the hospital
Authors: Djulbegovic Mia , Chen Kevin , Cohen Andrew B. , Heacock Daniel , Canavan Maureen , Cushing William , Agarwal Ritu , Simonov Michael , Chaudhry Sarwat I. 
Published: June 2022

AbstractBackgroundHospitalist physicians' workload–the total number of patients they care for daily–is rising in the U.S. Hospitalists report that increased workload negatively affects patients care.ObjectiveMeasure the associations between hospitalist physicians' workload and clinical outcomes.Design, Settings, and ParticipantsObservational study, using electronic health record (EHR) data, of adults hospitalized on the hospitalist service at Yale‐New Haven Hospital from 2015‐2018.Main Outcome and MeasuresWe defined hospitalists' workload as the number of patients they cared for on the first full hospital day of a given patient's encounter. We used multilevel Poisson and logistic regression to examine associations between workload and length of stay (LOS), return to the Emergency Department (ED), and readmission. We adjusted for sociodemographic factors, patient complexity and severity of illness, and weekend admission (for LOS) or discharge (for ED visits or readmission).ResultsWe analyzed 38,141 hospitalizations. Median patient age was 64 years (IQR 51‐78 years), 53% were female, and 34% were nonwhite. Mean workload was 15 patients (SD 3 patients; range 10‐34 patients). LOS was prolonged by 0.05 days (95% CI 0.02, 0.08; p(0.001) when comparing the 75th workload percentile (16 patients) to the 25th workload percentile (13 patients). There were no associations between workload and ED visits or readmission within 7 and 30 days.ConclusionsThere was a statistically significant but modest relationship between workload and LOS; workload was not associated with ED visits or readmissions.Given clinical reports of the deleterious effects of increased hospitalist workload, there is a need for prospective research assessing a range of outcomes, beyond those measurable in contemporary EHR data.
Evaluation of Coupled Model Intercomparison Project Phase 6 model‐simulated extreme precipitation over Indonesia
Authors: Kurniadi Ari , Weller Evan , Kim Yeon‐Hee , Min Seung‐Ki 
Published: June 2022

AbstractThe ability of 42 global climate models from the Coupled Model Intercomparison Project Phase 6 (CMIP6), consisting of 20 low resolution (LR) and 22 medium resolution (MR), are evaluated for their performance in simulating mean and extreme precipitation over Indonesia. Compared to Climate Hazards Group InfraRed Precipitation with Station data (CHIRPS), the model climatologies and interannual variability are investigated individually and as multimodel ensemble means (MME‐mean) at monthly and seasonal time scales for the historical simulation over the period 1988–2014. Overall, results show that both LR and MR CMIP6 model skills in simulating mean and extreme precipitation indices vary across specific Indonesian regions and seasons. The individual and MME‐mean tend to overestimate the observed climatology, being largest over drier regions, yet MR models perform better compared to the LR regarding the mean bias presumably due to increased resolution. CMIP6 models tend to simulate extreme precipitation better in the dry seasons compared to the wet season. The MME‐means of the LR and MR groups mostly outperform the individual models of each group in simulating wet extremes (R95p and Rx5d) but not for the dry extremes (CDD). Among the 42 CMIP6 models, three models consistently perform poorly in simulating Rx5d and R95p, namely FGOALS‐g3, IPSL‐CM6A‐LR, and IPSL‐CM6A‐LR‐INCA, and one model in consecutive dry day (CDD) simulation, MPI‐ESM‐1‐2‐HAM, and caution is warranted. Given the knowledge of such biases, the LR and MR CMIP6 climate models can be suitably applied to assist policy makers in their decision on climate change adaptation and mitigation action.
Association between periodontitis and peripheral markers of innate immunity activation and inflammation
Authors: Dopico José , Botelho João , Ouro Alberto , Domínguez Clara , Machado Vanessa , Aramburu‐Nuñez Marta , Custodia Antía , Blanco Teresa , Vázquez‐Reza María , Romaus‐Sanjurjo Daniel , Blanco Juan , Leira Rogelio , Sobrino Tomás , Leira Yago 
Published: June 2022

AbstractBackgroundImmune response leading to increased systemic inflammation is one of the mechanisms linking periodontitis to chronic inflammatory diseases. The aim of this study was to compare the expression of toll‐like receptors 2 and 4 in monocytes and neutrophils (TLR2M, TLR2N, TLR4M, and TLR4N) and its endogenous ligands (cellular fibronectin [cFN] and heat shock protein 60 [HSP60]) in patients with and without periodontitis. Additionally, the relationship between cFN and HSP60 expression with innate immunity activation and systemic inflammatory response (interleukin 6 [IL‐6]) was also evaluated.MethodsA case‐controlled study was designed in which 30 patients with periodontitis (cases) and 30 age‐ and sex‐matched participants without periodontitis (controls) were included. Fasting blood samples were collected to determine: (1) expression of TLR2N, TLR2M, TLR4N, and TLR4M by flow cytometry; and (2) serum concentrations of cFN, HSP60, and IL‐6 by ELISA technique.ResultsExpression of TLR2M (411.5 [314.2, 460.0] vs. 236.5 [204.0, 333.0] AFU), TLR2N (387.0 [332.0, 545.5] vs 230.0 [166.2, 277.7] AFU), TLR4M (2478.5 [1762.2, 2828.0] vs 1705.0 [1274.5, 1951.2] AFU), and TLR4N (2791.0 [2306.7, 3226.2] vs. 1866.0 [1547.5, 2687.2] AFU) as well as serum levels of cFN (301.1 [222.2, 410.9] vs. 156.4 [115.3, 194.0] ng/ml) and IL‐6 (10.4 [6.5, 11.5] vs. 3.5 [2.6, 4.9] pg/ml) were significantly higher in periodontitis patients than those without periodontitis. A positive association was found between periodontitis and cFN (odds ratio [OR] = 1.028, p < 0.001), TLR2N (OR = 1.026, p < 0.001), TLR4M (OR = 1.001, p = 0.002), and IL‐6 (OR = 1.774, p < 0.001).ConclusionsPeriodontitis patients exhibited high expression of TLRs, cFN, and IL‐6.
Interactive effects of conservation tillage on the aggregate stability and soil organic carbon
Authors: Yang Sha , Wang Yaxin , Wang Zhigang , Yan Xiaobin , Feng Meichen , Xiao Lujie , Song Xiaoyan , Zhang Meijun , Li Guangxin , Shafiq Fahad , Yang Wude , Wang Chao 
Published: June 2022

AbstractBackgroundSoil carbon sequestration is of great significance to achieve carbon neutralization at an early date.AimsThe present study was conducted in order to explore the interactive effects of conservation tillage on soil organic carbon (SOC) and aggregate stability, and to understand the response of soil organic carbon to aggregate structure and distribution characteristics.MethodsUndisturbed soil from varying depths was collected from the conservation tillage demonstration base under differential tillage practices (NT, no‐tillage mulch; DT, deep‐tillage mulch; CT, conventional‐tillage mulch). SOC and stable‐aggregates of different particle sizes, their number, and structures were analyzed and the relationship between the stability of soil aggregates and SOC was presented.ResultsThe SOC content was the highest under CT treatment (1.67 g kg–1) and the lowest under NT treatment (1.31 g kg–1). In surface soil, the number of macroaggregates (>0.25 mm, M) under NT treatment was the largest (89.1%), the mean weight diameter (MWD) and geometric mean diameter (GMD) of water stability and mechanical aggregates were the highest, and the fractal dimension (D) was the lowest. This indicated that the NT treatment could maintain the aggregate structure of surface soil well. In the short term, DT and CT could increase SOC content, while NT could decrease SOC content. There was a significant correlation between SOC content and MWD (R2 = 0.40), GMD (R2 = 0.38), and D (R2 = 0.44). The more stable the aggregate structure, the higher the soil fixation and maintenance of SOC.ConclusionsSOC content and aggregate stability have a synergistic effect, and NT can promote the formation of soil aggregates, improve their stability, and balance the distribution of carbon in soil aggregates with different particle sizes.
Sinonasal Mucosal Melanoma: Role of Tumor Proliferative Indices and Pathological Factors in Survival
Authors: Guo Ruifeng , Jenkins Sarah M. , Johnson Brian J. , Reed Katelyn , Kroneman Trynda , Choby Garret 
Published: June 2022

ObjectiveThe objective of this study is to determine the association of proliferation indices and pathologic biomarkers on overall and recurrence/metastasis‐free survival (OS and RMFS) in patients with sinonasal mucosal melanoma (SNMM) and to assess the genetic mutational landscape of SNMM.MethodsThis is a retrospective cohort study of 45 SNMM patients without neoadjuvant therapy who underwent surgical therapy with curative intent and had tumor tissue available for histopathologic review, molecular analysis, and genetic mutational assessment. The OS and RMFS were assessed for associations with numerous tumor and patient‐related factors.ResultsAmong proliferative indices, higher Ki67 and mitotic rates were associated with worsened OS and RMFS (Ki67: p = 0.0007 and p < 0.0001; mitotic rate: p = 0.005 and p = 0.0009, respectively). The presence of brisk tumor‐infiltrating lymphocytes (TILs) was associated with improved RMFS (p = 0.007) and the presence of lymphovascular invasion was associated with worsened OS and RMFS (p = 0.02 and p = 0.04, respectively). Patients with amelanotic tumors were more likely to have higher T‐stage (p = 0.046), less likely to have brisk TILs (p = 0.02) and had worsened RMFS (p = 0.03). Patients on immunotherapy with tumor Ki67 < 40% had better 3‐year OS compared to those with higher Ki67 index (p = 0.004). Actionable genetic mutations such as BRAF V600E are rare and present in only 1 of 20 patients tested.ConclusionIn SNMM patients, pathologic and proliferation markers such as Ki67, mitotic rate and brisk TILs are associated with survival and may be considered in future staging systems. Clinical response to immunotherapy appears to correlate with the Ki67 index. Given the distinct genetic profile of SNMM, targeted therapies against the MAPK kinase pathway have limited utility.Level of Evidence3 Laryngoscope, 132:2350–2358, 2022