bluuebunny/crossref_metadata_2025_split huggingface dataset:
Computational 1H and 13C NMR of strychnobaillonine: On the way to larger molecules calculated at lower computational costs
Authors: Semenov Valentin A. , Krivdin Leonid B. 
Published: December 2020

AbstractThe 1H and 13C NMR chemical shifts of strychnobaillonine, a very large dimeric indole alkaloid, consisting of as many as 46 nonhydrogen atoms, were calculated with using the established earlier the most effective computational protocol, PBE0/pcSseg‐2//pcseg‐2. A very good result was achieved at this level, characterized by the root mean square deviation of only 0.14 ppm for protons and 2.4 ppm for carbons, which enabled the verification of the configurations of its all 13 asymmetrical centers. Essential deviations of the calculated and experimental 1H NMR spectrum of strychnobaillonine were established in several cases, which enabled the performance of some additional NMR assignments and reassignments of the originally proposed structure.
Visceral Adiposity Elevates the Risk of Critical Condition in COVID‐19: A Systematic Review and Meta‐Analysis
Authors: Földi Mária , Farkas Nelli , Kiss Szabolcs , Dembrovszky Fanni , Szakács Zsolt , Balaskó Márta , Erőss Bálint , Hegyi Péter , Szentesi Andrea 
Published: December 2020

ObjectiveA higher BMI has become acknowledged as one of the important risk factors for developing critical condition in coronavirus disease 2019 (COVID‐19). In addition to BMI, body composition, and particularly visceral adiposity, might be an even more accurate measure to stratify patients. Therefore, the aim of this study was to evaluate the association between the distributions of computed‐tomography‐quantified fat mass and critical condition of patients with COVID‐19.MethodsA systematic search was conducted in five databases for studies published until November 17, 2020. In the meta‐analysis, pooled mean difference (standardized mean difference [SMD]) of visceral fat area (VFA; in square centimeters) was calculated between patients in the intensive care unit and those in general ward and between patients with the requirement for invasive mechanical ventilation (IMV) and those without the IMV requirement.ResultsThe quantitative synthesis revealed that patients requiring intensive care had higher VFA values (SMD = 0.46, 95% CI: 0.20‐0.71, P < 0.001) compared with patients on the general ward. Similarly, patients requiring IMV had higher VFA values (SMD = 0.38, 95% CI: 0.05‐0.71, P = 0.026) compared with patients without the IMV requirement.ConclusionsVFA values were found to be significantly higher in patients with critical condition. Therefore, abdominal adiposity seems to be a risk factor in COVID‐19, and patients with central obesity might need special attention.
Comparison of the OI and PaO2/FiO2 score in evaluating PARDS requiring mechanical ventilation
Authors: Shen Huili , Qu Dong , Na Weilan , Liu Shuang , Huang Siyuan , Hui Yi 
Published: December 2020

AbstractAimTo examine the differences between oxygenation index (OI) and arterial partial pressure of oxygen to the fraction of inspired oxygen (PaO2/FiO2, [P/F]) in evaluating the severity of pediatric acute respiratory distress syndrome (PARDS).MethodsThe severity of PARDS was graded by using the OI score and P/F ratio, respectively. The data including clinical indexes and prognosis indicators were recorded and analyzed.ResultsDuring the 3‐year study period, there were significant differences between OI and P/F scores in the severity grading of PARDS patients (p < .05). However, in severe diseases, both the scorings of OI and P/F were consistent (24.6% vs. 25.6%). The OI scores appeared more accurate when compared with P/F in the correlation between them and the pediatric critical illness score, multiple organ dysfunction syndromes (MODS), pressure indexes of ventilators and patients' prognosis. In the receiver operating characteristic curve, the critical values of OI and P/F were 8.42 and 144.71. Area under the curve of them were 0.839 and 0.853. The sensitivity values were both 0.854. The specificity values were 0.584 and 0.602.ConclusionsThe OI and P/F were consistent in designating patients with severe PARDS. Among patients with mild to moderate diseases, the P/F could still be used for rapid determination given its simple calculation. Combined with the prognostic factors, the OI score was more accurate.
Purification, characterization, and crystal structure of YhdA‐type azoreductase from Bacillus velezensis
Authors: Bafana Amit , Khan Farha , Suguna Kaza 
Published: December 2020

AbstractAzoreductases are being extensively investigated for their ability to initiate degradation of recalcitrant azo dyes through reduction of azo bonds. There is great interest in studying their diversity, structure, and function to facilitate better understanding and effective application. Current study reports azoreductase enzyme from Bacillus velezensis, which showed 69.5% identity to the Bacillus subtilis azoreductase YhdA. The enzyme was homotetrameric and molecular weight of each subunit was 20 kDa. It decolorized azo dyes with different structures. The Vmax for decolorization of congo red, methyl orange and methyl red was 14.7, 28.6, and 77.9 nmol/min/mg, respectively. The enzyme contained FMN as cofactor and used NADPH as the favored co‐substrate. It was oxygen‐insensitive, but the presence of reducing agents enhanced its activity, which is a new finding. The azoreductase expression in B. velezensis was found to be unaffected by addition of azo dyes, although azo dyes are known to induce azoreductase expression in few organisms. The enzyme was thermostable with melting temperature of 89.5°C and functioned in wide temperature range. Further, the enzyme was crystallized and its structure was solved. The structural basis of its functional attributes is discussed. In our knowledge, this is the first report on characterization of azoreductase enzyme from B. velezensis.
Hierarchical, rotation‐equivariant neural networks to select structural models of protein complexes
Authors: Eismann Stephan , Townshend Raphael J.L. , Thomas Nathaniel , Jagota Milind , Jing Bowen , Dror Ron O. 
Published: December 2020

AbstractPredicting the structure of multi‐protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage predefined structural features to distinguish accurate structural models from less accurate ones. This raises the question of whether it is possible to learn characteristics of accurate models directly from atomic coordinates of protein complexes, with no prior assumptions. Here we introduce a machine learning method that learns directly from the 3D positions of all atoms to identify accurate models of protein complexes, without using any precomputed physics‐inspired or statistical terms. Our neural network architecture combines multiple ingredients that together enable end‐to‐end learning from molecular structures containing tens of thousands of atoms: a point‐based representation of atoms, equivariance with respect to rotation and translation, local convolutions, and hierarchical subsampling operations. When used in combination with previously developed scoring functions, our network substantially improves the identification of accurate structural models among a large set of possible models. Our network can also be used to predict the accuracy of a given structural model in absolute terms. The architecture we present is readily applicable to other tasks involving learning on 3D structures of large atomic systems.
Activity and stability descriptors of Ni based alloy catalysts for dry reforming of methane: A density functional theory study
Authors: Ray Koustuv , Sandupatla Aditya Shankar , Deo Goutam 
Published: December 2020

AbstractExperimentally determined catalytic activity and stability of alumina supported Ni and Ni3M (M = Fe, Co, Cu) alloy catalysts for the dry reforming of methane (DRM) were rationalized by density functional theory (DFT) studies. Ni3M slab models were prepared based on the experimental characterization data and DFT calculated segregation energies. First dehydrogenation step of CH4 which is the rate determining step in DRM was modeled on the Ni(111) and Ni3M(111) surfaces. Calculated reaction energetics show that Brønsted–Evans–Polanyi relationship holds true for this catalytic reaction system. A linear correlation was found between turnover frequency values of CH4 and the calculated dissociation energy of CH4. Interestingly, a linear correlation was found between percentage deactivation of catalysts and the calculated carbon adsorption energy. Based on these correlations, we propose that the dissociation energy of CH4 is a suitable activity descriptor and the adsorption energy of carbon is a suitable stability descriptor for these Ni and Ni3M alloy catalysts.
Zn2+‐Doped PVA Composite Electrospun Nanofiber for Upgrading of Enzymatic Properties of Acetylcholinesterase**
Authors: Işık Ceyhun , Doğaç Yasemin İspirli , Deveci İlyas , Teke Mustafa 
Published: December 2020

AbstractEnzyme immobilization provides improve mechanical characteristic of enzymes and stability to environmental alters. It also helps to enzymes maintain their activities for a long time and offers the possibility to use them again. With these unique features, they can reduce production costs in industrial applications. In this study, acetylcholinesterase (AChE) immobilized on Zn2+‐doped PVA nanofibers via adsorption and cross‐linking methods. Morphological structures of Zn2+‐doped PVA nanofibers were characterized by Scanning Electron Microscopy (SEM) before and after immobilization. It was observed that the enzyme gained resistance against temperature and pH changes occurring in the reaction medium after immobilization process. In addition, immobilized Zn2+‐doped PVA nanofibers retained of its activity approximately 75 % after 8 reuse and its activity decreased below 50 % after 12 reuse. As a result, AChE immobilized Zn2+‐doped PVA nanofibers offers numerous advantages for various biotechnological applications, such as hydrolysis and determination of pesticides, use in the structure of reactors and electrodes, thanks to the unique stability and reusability features that AChE gains after immobilization.
Aerobic and Additive‐free Oxidative Dehydrogenation of N‐heterocycles over Commercial MnCO3‐derived Manganese Oxides
Authors: Chen Bo , Zhao Zengbing , Liu Fei , Yang Shucheng , Zhao Yili , Cheng Lanxing 
Published: December 2020

AbstractHerein, manganese oxides by simply pyrolyzing commercial MnCO3 are found to be active and stable for aerobic oxidative dehydrogenation of N‐heterocycles in the absence of any additives. The oxides are fully characterized by XRD, BET, XPS, and SEM. The analysis results suggest that high surface area, the involvement of Mn3+ and Mn4+ species, and labile lattice oxygen are key factors for the reactions. Moreover, kinetic analysis demonstrates that the apparent activation for oxidative dehydrogenation of 1,2,3,4‐tetrahydroquinoline is 37.7 kJ mol−1, and radical anions may involve in the reaction.
Comparison of force loss during sliding of low friction and conventional TMA orthodontic archwires
Authors: Alsabti Nouf , Bourauel Christoph , Talic Nabeel 
Published: December 2020

Abstract
Objective
The goal was to measure and compare the amount of force loss during tooth movement guided by archwires, including a newly introduced low-friction titanium molybdenum alloy (TMA), conventional TMA, and stainless steel archwires.

Methods
The force loss was measured using a specialized biomechanical set-up, the orthodontic measurement and simulation system (OMSS). A total of 30 specimen were used (10 low-friction TMA (TMA-Low), 10 conventional TMA (TMA-C), and 10 stainless steel (SS) archwires, each having a dimension of 0.016 × 0.022 inches). The conventional and low friction TMA archwires served as test groups, while the SS archwires served as the control group.

Results
The mean values of force loss between the three types of wires (TMA‑C, TMA-Low, and SS) were significantly different (p < 0.0001). The highest mean force loss during sliding movement was found in the conventional TMA group (72.1%), followed by low friction TMA (48.8%) and stainless steel wires (33.7%) in a descending order.

Conclusion
The friction property of the low friction TMA archwire was superior to the conventional TMA archwire but was still inferior to the stainless steel archwire.
Pediatric aseptic lower leg fracture nonunion
Authors: von Rüden Christian , Dietz Sven-Oliver , Schmittenbecher Peter , Fernandez Francisco F. , Lieber Justus , Wilkens Björn , Rüger Matthias , Schneidmueller Dorien 
Published: December 2020

AbstractPurposeLower leg nonunion in pediatric patients is a rarity. Therefore, eight European pediatric trauma units retrospectively analyzed all patients younger than 18 years suffering lower leg fractures resulting in aseptic nonunion.MethodsThirteen children and adolescents less than 18 years old (2 girls and 11 boys) diagnosed with aseptic nonunion of the tibia and/or fibula were evaluated. In all patients, epidemiological data, mechanism of injury, fracture configuration, and the initial treatment concept were assessed, and the entire medical case documentation was observed. Furthermore, potential causes of nonunion development were evaluated.ResultsThe mean age of patients was 12.3 years with the youngest patient being seven and the oldest being 17 years old. Open fractures were found in six out of thirteen patients (46%). Nonunion was hypertrophic in ten and oligotrophic in three patients. Mean range of time to nonunion occurrence was 7.3 ± 4.6 months. Nonunion healing resulting in complete metal removal was found in 12 out of 13 patients (92%), only in one case of a misinterpreted CPT type II osseous consolidation could not be found during the observation period. Mean range of time between surgical nonunion revision and osseous healing was 7.3 months as well.ConclusionIf treatment principles of the growing skeleton are followed consistently, aseptic nonunion of the lower leg remains a rare complication in children and adolescents. Factors influencing the risk of fracture nonunion development include patient’s age, extended soft tissue damage, relevant bone loss, and inadequate initial treatment.
The Rhythm of Risk: Sexual Behaviour, PrEP Use and HIV Risk Perception Between 1999 and 2018 Among Men Who Have Sex with Men in Amsterdam, The Netherlands
Authors: Basten Maartje , den Daas Chantal , Heijne Janneke C. M. , Boyd Anders , Davidovich Udi , Rozhnova Ganna , Kretzschmar Mirjam , Matser Amy 
Published: December 2020

AbstractHIV risk perception plays a crucial role in the uptake of preventive strategies. We investigated how risk perception and its determinants changed between 1999 and 2018 in an open, prospective cohort of 1323 HIV-negative men who have sex with men (MSM). Risk perception, defined as the perceived likelihood of acquiring HIV in the past 6 months, changed over time: being relatively lower in 2008–2011, higher in 2012–2016, and again lower in 2017–2018. Irrespective of calendar year, condomless anal intercourse (AI) with casual partners and high numbers of partners were associated with higher risk perception. In 2017–2018, condomless receptive AI with a partner living with HIV was no longer associated with risk perception, while PrEP use and condomless AI with a steady partner were associated with lower risk perception. We showed that risk perception has fluctuated among MSM in the past 20 years. The Undetectable equals Untransmittable statement and PrEP coincided with lower perceived risk.
Artisanal mining impacts small mammals while chainsaw milling is a more sustainable practice in Ghana
Authors: Lawer Eric Adjei , Mupepele Anne-Christine , Klein Alexandra-Maria 
Published: December 2020

AbstractLogging and mining are widespread in most West African countries and considering their socio-economic importance, little is known about their ecological impacts. In this study, we investigated the effects of chainsaw milling (logging) and artisanal mining on terrestrial small mammal communities in a tropical forest in Ghana. For this, we compared abundance, diversity measures and community composition of small mammals active at the forest floor in logged, mined and undisturbed forest sites. We found that abundance was higher in logged and undisturbed forest sites than in mined sites. Small mammal species richness, Shannon diversity and Pielou’s evenness did not differ significantly among the three forest disturbance categories. Community composition of small mammals varied between mined and undisturbed sites as well as between mined and logged sites, suggesting differential species responses to altered environments. This may be due to the presence of pits in mined forest sites, hence a reduction in exploitable ground habitat structures for shelter, nesting or food. Overall, our results suggest that artisanal mining has strong impacts on community composition of forest floor small mammals in tropical forests while the effect of logging by chainsaw milling activities is minimal, especially when practiced at low intensity. This effect was moderated by elevation and distance to streams that equally shaped small mammal communities. More research on the effects of specific forms of logging and mining activities on small mammals are urgently needed to better protect species in forests impacted by logging and mining.
Eulerian polynomials via the Weyl algebra action
Authors: Agapito Jose , Petrullo Pasquale , Senato Domenico , Torres Maria M. 
Published: December 2020

AbstractThrough the action of the Weyl algebra on the geometric series, we establish a generalization of the Worpitzky identity and new recursive formulae for a family of polynomials including the classical Eulerian polynomials. We obtain an extension of the Dobiński formula for the sum of rook numbers of a Young diagram by replacing the geometric series with the exponential series. Also, by replacing the derivative operator with the q-derivative operator, we extend these results to the q-analogue setting including the q-hit numbers. Finally, a combinatorial description and a proof of the symmetry of a family of polynomials introduced by one of the authors are provided.
Intercropping legumes and cereals increases phosphorus use efficiency; a meta-analysis
Authors: Tang Xiaoyan , Zhang Chaochun , Yu Yang , Shen Jianbo , van der Werf Wopke , Zhang Fusuo 
Published: December 2020

Abstract
Aims
Intercropping cereals with legumes may achieve high crop yields at reduced input levels. Several studies have indicated that intercropping increases phosphorus use efficiency but no overarching analysis exists on the role of species traits and input levels. Here we synthesize the available information on P use efficiency in cereal/legume intercropping.

Methods
Global data on yields, P uptake and nutrient input in cereal/legume mixtures were extracted from the literature and statistically analyzed. Co-variables explaining P uptake efficiency and yield were considered.

Results
P uptake was substantially increased with an average value of LERP, the land equivalent ratio for P uptake, of 1.24, and an average NEP (observed P uptake minus expected P uptake) of 3.67 kg P ha−1. The conversion efficiency of P uptake to biomass decreased with P uptake and was lower in intercrops than in sole crops but the conversion efficiency to yield was not affected by intercropping. The P fertilizer requirement was 21% lower in intercrops than in sole crops for the same yields.

Conclusions
Substantial improvements in land use efficiency and P uptake are obtained by cereal/legume intercropping. Cereal/legume intercropping has therefore potential to increase P fertilizer use efficiency in agriculture.
Phos-tag-based approach to study protein phosphorylation in the thylakoid membrane
Authors: Nishioka Keiji , Kato Yusuke , Ozawa Shin-ichiro , Takahashi Yuichiro , Sakamoto Wataru 
Published: December 2020

AbstractProtein phosphorylation is a fundamental post-translational modification in all organisms. In photoautotrophic organisms, protein phosphorylation is essential for the fine-tuning of photosynthesis. The reversible phosphorylation of the photosystem II (PSII) core and the light-harvesting complex of PSII (LHCII) contribute to the regulation of photosynthetic activities. Besides the phosphorylation of these major proteins, recent phosphoproteomic analyses have revealed that several proteins are phosphorylated in the thylakoid membrane. In this study, we utilized the Phos-tag technology for a comprehensive assessment of protein phosphorylation in the thylakoid membrane of Arabidopsis. Phos-tag SDS-PAGE enables the mobility shift of phosphorylated proteins compared with their non-phosphorylated isoform, thus differentiating phosphorylated proteins from their non-phosphorylated isoforms. We extrapolated this technique to two-dimensional (2D) SDS-PAGE for detecting protein phosphorylation in the thylakoid membrane. Thylakoid proteins were separated in the first dimension by conventional SDS-PAGE and in the second dimension by Phos-tag SDS-PAGE. In addition to the isolation of major phosphorylated photosynthesis-related proteins, 2D Phos-tag SDS-PAGE enabled the detection of several minor phosphorylated proteins in the thylakoid membrane. The analysis of the thylakoid kinase mutants demonstrated that light-dependent protein phosphorylation was mainly restricted to the phosphorylation of the PSII core and LHCII proteins. Furthermore, we assessed the phosphorylation states of the structural domains of the thylakoid membrane, grana core, grana margin, and stroma lamella. Overall, these results demonstrated that Phos-tag SDS-PAGE is a useful biochemical tool for studying in vivo protein phosphorylation in the thylakoid membrane protein.
Representing the ‘Voice’ of Patients: How Third Sector Organisations Conceptualise and Communicate Experiential Knowledge in Health Service Development
Authors: Jones Marjaana , Jallinoja Piia , Pietilä Ilkka 
Published: December 2020

AbstractThe growing prominence of patient and public involvement in health services has led to the increased use of experiential knowledge alongside medical and professional knowledge bases. Third sector organisations, which position themselves as representatives of collective patient groups, have established channels to communicate experiential knowledge to health services. However, organisations may interpret and communicate experiential knowledge in different ways, and due to a lack of inherent authority, it can be dismissed by health professionals. Thus, drawing on individual interviews with organisation representatives, we explore the definitions and uses of as well as the ‘filters’ placed upon experiential knowledge. The analysis suggests that whilst experiential knowledge is seen asall-encompassing,practicalandtransformative, the organisations need to engage in actions that cantameexperiential knowledge and try to balance between ensuring that the critical and authentic elements of experiential knowledge were not lost whilst retaining a position as collaborators in health care development processes.