bluuebunny/crossref_metadata_2025_split huggingface dataset:
Correlation between trunk rotation and lateral flexion range of motion, peak cough flow, and chest expansion in stroke patients
Authors: Park Hee‐yong , Hwang Ui‐jae , Kwon Oh‐yun 
Published: August 2022

AbstractIntroductionStroke patients have problems with voluntary movement and trunk control. Moreover, the respiratory function in stroke patients is affected by neurological impairment, which increases the incidence of respiratory complications.ObjectivesTo determine the correlation between trunk rotation range of motion (TRROM) and trunk lateral flexion range of motion (TLFROM), peak cough flow (PCF), and chest expansion in stroke patients.MethodsThis was an observational study involving 21 patients with a clinical diagnosis of stroke from October 2021 to January 2022. TRROM and TLFROM were assessed using smartphone applications (Compass and Clinometer), respectively, PCF was assessed using a peak flow meter, and chest expansion was assessed using a tape measure. Pearson's correlation was used to analyze the relationships between the variables.ResultsStatistically significant correlations were found between TRROM and TLFROM (r = 0.91, p < 0.01) and between upper chest expansion and PCF (r = 0.59, p < 0.01). There were significant correlations between lower chest expansion and TRROM (r = 0.50, p < 0.05) and between lower chest expansion and TLFROM (r = 0.51, p < 0.05).ConclusionThis study demonstrates the relationship between upper chest expansion and PCF. Upper chest expansion exercises should be considered to improve the PCF in stroke patients. In addition, a very strong positive correlation between TRROM and TLFROM was demonstrated. TRROM and TLFROM exercises should be considered to improve the lower chest expansion in stroke patients.
Impact of the PEG length and PEGylation site on the structural, thermodynamic, thermal, and proteolytic stability of mono‐PEGylated alpha‐1 antitrypsin
Authors: Liu Xiao , Kouassi Kobenan G. W. , Vanbever Rita , Dumoulin Mireille 
Published: August 2022

AbstractConjugation to polyethylene glycol (PEG) is a widely used approach to improve the therapeutic value of proteins essentially by prolonging their body residence time. PEGylation may however induce changes in the structure and/or the stability of proteins and thus on their function(s). The effects of PEGylation on the thermodynamic stability can either be positive (stabilization), negative (destabilization), or neutral (no effect). Moreover, various factors such as the PEG length and PEGylation site can influence the consequences of PEGylation on the structure and stability of proteins. In this study, the effects of PEGylation on the structure, stability, and polymerization of alpha1‐antitrypsin (AAT) were investigated, using PEGs with different lengths, different structures (linear or 2‐armed) and different linking chemistries (via amine or thiol) at two distinct positions of the sequence. The results show that whatever the size, position, and structure of PEG chains, PEGylation (a) does not induce significant changes in AAT structure (either at the secondary or tertiary level); (b) does not alter the stability of the native protein upon both chemical‐ and heat‐induced denaturation; and (c) does not prevent AAT to fully refold and recover its activity following chemical denaturation. However, the propensity of AAT to aggregate upon heat treatment was significantly decreased by PEGylation, although PEGylation did not prevent the irreversible inactivation of the enzyme. Moreover, conjugation to PEG, especially 2‐armed 40 kDa PEG, greatly improved the proteolytic resistance of AAT. PEGylation of AAT could be a promising strategy to prolong its half‐life after infusion in AAT‐deficient patients and thereby decrease the frequency of infusions.
Crystal structure of SARS‐CoV‐2 nsp10–nsp16 in complex with small molecule inhibitors, SS148 and WZ16
Authors: Klima Martin , Khalili Yazdi Aliakbar , Li Fengling , Chau Irene , Hajian Taraneh , Bolotokova Albina , Kaniskan H. Ümit , Han Yulin , Wang Ke , Li Deyao , Luo Minkui , Jin Jian , Boura Evzen , Vedadi Masoud 
Published: August 2022

AbstractSARS‐CoV‐2 nsp10–nsp16 complex is a 2′‐O‐methyltransferase (MTase) involved in viral RNA capping, enabling the virus to evade the immune system in humans. It has been considered a valuable target in the discovery of antiviral therapeutics, as the RNA cap formation is crucial for viral propagation. Through cross‐screening of the inhibitors that we previously reported for SARS‐CoV‐2 nsp14 MTase activity against nsp10–nsp16 complex, we identified two compounds (SS148 and WZ16) that also inhibited nsp16 MTase activity. To further enable the chemical optimization of these two compounds towards more potent and selective dual nsp14/nsp16 MTase inhibitors, we determined the crystal structure of nsp10–nsp16 in complex with each of SS148 and WZ16. As expected, the structures revealed the binding of both compounds to S‐adenosyl‐L‐methionine (SAM) binding pocket of nsp16. However, our structural data along with the biochemical mechanism of action determination revealed an RNA‐dependent SAM‐competitive pattern of inhibition for WZ16, clearly suggesting that binding of the RNA first may help the binding of some SAM competitive inhibitors. Both compounds also showed some degree of selectivity against human protein MTases, an indication of great potential for chemical optimization towards more potent and selective inhibitors of coronavirus MTases.
Assessing and enhancing foldability in designed proteins
Authors: Listov Dina , Lipsh‐Sokolik Rosalie , Rosset Stéphane , Yang Che , Correia Bruno E. , Fleishman Sarel Jacob 
Published: August 2022

AbstractRecent advances in protein‐design methodology have led to a dramatic increase in reliability and scale. With these advances, dozens and even thousands of designed proteins are automatically generated and screened. Nevertheless, the success rate, particularly in design of functional proteins, is low and fundamental goals such as reliable de novo design of efficient enzymes remain beyond reach. Experimental analyses have consistently indicated that a major reason for design failure is inaccuracy and misfolding relative to the design conception. To address this challenge, we describe complementary methods to diagnose and ameliorate suboptimal regions in designed proteins: first, we develop a Rosetta atomistic computational mutation scanning approach to detect energetically suboptimal positions in designs (available on a web server https://pSUFER.weizmann.ac.il); second, we demonstrate that AlphaFold2 ab initio structure prediction flags regions that may misfold in designed enzymes and binders; and third, we focus FuncLib design calculations on suboptimal positions in a previously designed low‐efficiency enzyme, improving its catalytic efficiency by 330‐fold. Furthermore, applied to a de novo designed protein that exhibited limited stability, the same approach markedly improved stability and expressibility. Thus, foldability analysis and enhancement may dramatically increase the success rate in design of functional proteins.
Safety assessment throughHAZOP‐LOPA‐SILanalysis implementation in theDPAdemulsifier production process
Authors: Wang Jing , Hu Dongtao , Peng Chunqing , Zhi Hao , Wu Li 
Published: August 2022

AbstractIn this paper, the HAZOP‐LOPA‐SIL method is implemented on a safety assessment for an O‐benzenedicarboxylic acid diallyl ester (DPA) demulsifier production process. The risk matrix and tolerable risk criterion are determined with hazard and operability (HAZOP) analysis, and the whole processing technique is divided into nine nodes and seven safety instrumented functions (SIFS). By using guide words and subsequence parameters, the deviation of each node is analyzed, and recommendations are then proposed. After determining the safety integrity level (SIL) of each SIF according to the layer of protection analysis (LOPA) method, the result shows that the SIL of the whole system is SIL1. Considering the influence of mechanical element degradation (valves) on SIL determination, gamma distribution has been adopted to analyze the gradation process. In the serviceable cycle, the minimumPFDaverage is larger than 0.21 in order to exceed the range of SIL 1. This means that the SIL of the SIF can effectively prevent the failure caused by valve degradation. According to software analysis, the SIL validation result of the whole safety instrument system(SIS) is SIL1.
Tomato spotted wilt orthotospovirus shifts sex ratio toward males in the western flower thrips, Frankliniella occidentalis, by down‐regulating a FSCB‐like gene
Authors: Tao Min , Wan Yanran , Zheng Xiaobin , Qian Kanghua , Merchant Austin , Xu Baoyun , Zhang Youjun , Zhou Xuguo , Wu Qingjun 
Published: August 2022

AbstractBACKGROUNDPlant viruses can facilitate their transmission by modulating the sex ratios of their insect vectors. Previously, we found that exposure to tomato spotted wilt orthotospovirus (TSWV) in the western flower thrips, Frankliniella occidentalis, led to a male‐biased sex ratio in the offspring. TSWV, a generalist pathogen with a broad host range, is transmitted primarily by F. occidentalis in a circulative‐propagative manner. Here, we integrated proteomic tools with RNAi to comprehensively investigate the genetic basis underlying the shift in vector sex ratio induced by the virus.RESULTSProteomic analysis exhibited 104 differentially expressed proteins between F. occidentalis adult males with and without TSWV. The expression of the fiber sheath CABYR‐binding‐like (FSCB) protein, namely FoFSCB‐like, a sperm‐specific protein associated with sperm capacitation and motility, was decreased by 46%. The predicted FoFSCB‐like protein includes 10 classic Pro‐X‐X‐Pro motifs and 42 phosphorylation sites, which are key features for sperm capacitation. FoFSCB‐like expression was gradually increased during the development and peaked at the pupal stage. After exposure to TSWV, FoFSCB‐like expression was substantially down‐regulated. Nanoparticle‐mediated RNAi substantially suppressed FoFSCB‐like expression and led to a significant male bias in the offspring.CONCLUSIONThese combined results suggest that down‐regulation of FoFSCB‐like in virus‐exposed thrips leads to a male‐biased sex ratio in the offspring. This study not only advances our understanding of virus‐vector interactions, but also identifies a potential target for the genetic management of F. occidentalis, the primary vector of TSWV, by manipulating male fertility. © 2022 Society of Chemical Industry.
Improvement of summer precipitation simulation with indirect assimilation of spring soil moisture over the Tibetan Plateau
Authors: Cui Zhiqiang , Wang Chenghai 
Published: August 2022

AbstractSoil moisture can be an important preceding signal in seasonal precipitation prediction because of its persistence and influence on the energy and water balance between land and atmosphere. The thawing process of frozen ground on the Tibetan Plateau (TP) during spring makes it difficult to accurately simulate soil variables (e.g., soil moisture and temperature) due to defective parameterizations in numerical models during spring. In this study, we investigate the effectiveness of soil moisture correction using an indirect nudging scheme to simulate the coupling between spring soil moisture and the subsequent precipitation with an advanced research version of the weather research and forecasting (WRF) model. The results without assimilation show that extreme cold and dry land surface states during spring cause a large bias in the spatial pattern of summer precipitation over almost the entire TP. However, the experiments with indirect assimilation in spring show that the spatial pattern of summer precipitation improved significantly. This comparison emphasizes the importance of correcting the spring soil moisture during the freeze–thaw period to significantly adjust the heat and water vapour exchange between the land and atmosphere. Additionally, changes in the circulation of the subtropical–tropical jet, vertical ascent, and region‐related moisture recycling can support an active convection environment over the eastern TP, thereby increasing summer precipitation. Furthermore, the pattern shift in water vapour convergence in summer highlights the regional horizontal transportation of water vapour. The differences between experiments with and without deep‐soil temperature nudging illustrate the significance of soil temperature in soil moisture simulation in the freeze–thaw process. More so, the deep‐soil temperature nudging scheme requires in‐depth studies to correct its variation and quantify its degree of impact on soil moisture.
The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells
Authors: Katubi Khadijah Mohammedsaleh , Pembere Anthony M. S. , Mehboob Muhammad Yasir , Al‐Buriahi Mohammed S. 
Published: August 2022

AbstractIndeed, a proper understanding of materials is necessary to get the full benefit from them. For this purpose, multiscale computational modeling is the ultimate need. For machine learning analysis, data is collected from the literature. Machine learning analysis is performed using molecular descriptors as independent parameters and power conversion efficiency (PCE) as dependent property. Various machine learning models are tried. The support vector machine (SVM) model has outperformed others. New donor materials that are small molecules are designed using both well‐known and new building blocks. Their PCE is predicted using a SVM model. The top 10 small molecule donors are further studied using density functional theory calculations. Their electronic behavior is studied. Reorganization energy, exciton binding energy and transfer integral are also calculated. Finally, the best three small molecule donors are selected for molecular dynamics simulations. Molecular packing and mixing of active layer materials is studied using radial distribution function. Our proposed framework has the ability to design potential donor materials in short time with marginal computational cost.
In Situ Reconstructed Zn doped FexNi(1−x)OOH Catalyst for Efficient and Ultrastable Oxygen Evolution Reaction at High Current Densities
Authors: Zhang Xian , Yi Hao , Jin Mengtian , Lian Qing , Huang Yu , Ai Zhong , Huang Runqing , Zuo Ziteng , Tang Chunmei , Amini Abbas , Jia Feifei , Song Shaoxian , Cheng Chun 
Published: August 2022

AbstractDeveloping FeOOH as a robust electrocatalyst for high output oxygen evolution reaction (OER) remains challenging due to its low conductivity and dissolvability in alkaline conditions. Herein, it is demonstrated that the robust and high output Zn doped NiOOH‐FeOOH (Zn‐FexNi(1‐x))OOH catalyst can be derived by electro‐oxidation‐induced reconstruction from the pre‐electrocatalyst of Zn modified Ni metal/FeOOH film supported by nickel foam (NF). In situ Raman and ex situ characterizations elucidate that the pre‐electrocatalyst undergoes dynamic reconstruction occurring on both the catalyst surface and underneath metal support during the OER process. That involves the Fe dissolution‐redeposition and the merge of Zn doped FeOOH with in situ generated NiOOH from NF support and NiZn alloy nanoparticles. Benefiting from the Zn doping and the covalence interaction of FeOOH‐NiOOH, the reconstructed electrode shows superior corrosion resistance, and enhanced catalytic activity as well as bonding force at the catalyst‐support interface. Together with the feature of superaerophobic surface, the reconstructed electrode only requires an overpotential of 330 mV at a high‐current‐density of 1000 mA cm−2 and maintains 97% of its initial activity after 1000 h. This work provides an in‐depth understanding of electrocatalyst reconstruction during the OER process, which facilitates the design of high‐performance OER catalysts.
miR‐219a‐5p inhibits the pyroptosis in knee osteoarthritis by inactivating the NLRP3 signaling via targeting FBXO3
Authors: Wang Qiang , Huang Pei‐Yan , Wu Jun‐Guo , Zhang Tie‐Qi , Li Ling‐Feng , Huang Liang‐Da , Yu Yue‐Ming , Wang Ming‐hai , He Jun 
Published: August 2022

AbstractPurposeThis work was to identify the function and mechanism of miR‐219a‐5p in regulating knee osteoarthritis (KOA).MethodsRat fibroblast‐like synoviocytes (FLSs) were isolated to construct KOA cell model by lipopolysaccharide and adenosine triphosphate treatment. miR‐219a‐5p and FBXO3 expression in FLSs was modulated by transfection. Flow cytometry was executed to research FLSs apoptosis. Caspase‐1 and IL‐1β expression in FLSs was researched by immunofluorescence. The binding between miR‐219a‐5p and FBXO3 was identified by dual luciferase reporter gene assay. KOA rat model and miR‐219a‐5p up‐modulation KOA rat model were constructed. Step size of rats was analyzed. Knee joints of rats were experienced Safranin O‐fast green staining to evaluate the knee joint injury. FBXO3, pyroptosis‐associated proteins, and IL‐1β and IL‐18 expression in FLSs and articular cartilage tissues of rats were assessed by Western blot, qRT‐PCR and Enzyme‐linked immunosorbent assay.ResultsKOA cell model had higher apoptosis percentage, expression of pyroptosis‐associated proteins, and IL‐1β and IL‐18 level. miR‐219a‐5p up‐modulation decreased the above indicators, whereas miR‐219a‐5p down‐modulation increased the above indicators. FBXO3 expression was directly repressed by miR‐219a‐5p. Loss of FBXO3 suppressed the above indicators. FBXO3 counteracted the suppression of miR‐219a‐5p on the above indicators. miR‐219a‐5p agomir attenuated knee joint injury, increased step size of KOA rats, and reduced FBXO3, pyroptosis‐associated proteins and level of IL‐1β and IL‐18 in the articular cartilage tissues of KOA rats.ConclusionmiR‐219a‐5p suppressed the pyroptosis in KOA by inactivating the NLRP3 signaling via targeting FBXO3, which might be a promising target for ameliorating KOA in the clinic.
Prevalence of and risk factors for failure of fetal magnetic resonance imaging due to maternal claustrophobia or malaise
Authors: Dütemeyer V. , Cannie M. M. , Badr D. A. , Kadji C. , Carlin A. , Jani J. C. 
Published: August 2022

ABSTRACTObjectiveTo evaluate the prevalence of and risk factors for failure of fetal magnetic resonance imaging (MRI) due to maternal claustrophobia or malaise.MethodsThis retrospective cohort study included pregnant women who underwent fetal MRI for clinical indications or research purposes between January 2012 and December 2019 at a single center. One group included patients who completed the entire examination and the other group inlcuded patients who interrupted their MRI examination due to claustrophobia/malaise. We estimated the rate of MRI failure due to maternal claustrophobia/malaise and compared maternal and clinical variables between the two groups. Multiple logistic regression analysis was performed to identify independent risk factors for claustrophobia/malaise during MRI examination in pregnancy.ResultsAmong 3413 patients who agreed to undergo fetal MRI, the prevalence of failure because of claustrophobia or malaise was 2.1%. The rate of claustrophobia/malaise in patients who underwent MRI for a clinical indication was lower compared to that in patients who underwent MRI for research purposes only (0.6% (4/696) vs 2.4% (65/2678); P = 0.003). Fetal MRI performed for research purposes only (adjusted odds ratio (aOR), 0.05 (95% CI, 0.01–0.48); P = 0.003), higher maternal age (aOR, 1.07 (95% CI, 1.02–1.12); P = 0.003) and later gestational age at the time of fetal MRI (aOR, 1.46 (95% CI, 1.16–2.04); P = 0.008) were independent risk factors for claustrophobia/malaise. Shorter fetal MRI duration (aOR, 0.77 (95% CI, 0.63–0.88); P = 0.001) was also associated with claustrophobia/malaise during the procedure. Body mass index, ethnic origin, multiple pregnancy, being parous and size of the magnetic bore were not associated with MRI failure due to claustrophobia/malaise.ConclusionThe rate of fetal MRI failure due to claustrophobia or malaise was found to be low, particularly when the examination was performed for a clinical indication, and should not be considered a common problem in the pregnant population. © 2022 International Society of Ultrasound in Obstetrics and Gynecology.
CO2e footprint and eco‐impact of ultralow phosphorus removal by hydrous ferric oxide reactive filtration: A municipal wastewater LCA case study
Authors: Taslakyan Lusine , Baker Martin C. , Shrestha Dev S. , Strawn Daniel G. , Möller Gregory 
Published: August 2022

AbstractDual upflow reactive filtration by a slowly moving sand bed with continuously renewed, hydrous ferric oxide‐coated sand is used for removing polluting substances and for meeting the ultralow 0.05 mg/l total phosphorus discharge permit limits at a 1.2 million liters per day (0.32 million gallons per day) water resource recovery facility in Plummer, Idaho, in the United States. A life cycle assessment (LCA) of this reactive filtration installation was carried out to assess the environmental hotspots in the system and analyze alternative system configurations with a focus on CO2 equivalent (CO2e) global warming potential, freshwater and marine eutrophication, and mineral resource scarcity. “What if” scenarios with alternative inputs for the energy, metal salts, and air compressor optimization show trade‐offs between the impact categories. Key results that show a comparative reduction of global warming potential include the use of Fe versus Al metal salts, the use of renewable energy, and the energy efficiency benefit of optimizing process inputs, such as compressor air pressure, to match operational demand. The LCA shows a 2 × 10−2 kg CO2e footprint per cubic meter of water, with 47% from housing concrete, and an overall freshwater eutrophication impact reduced by 99% versus no treatment. The use of renewable hydropower energy at this site isolates construction concrete as a target for lowering the CO2e footprint.Practitioner Points

The main LCA eco‐impact hotspots in this dual reactive filtration tertiary treatment are construction concrete and the ferric sulfate used.
Iron salts show smaller impact in global warming, freshwater eutrophication, and mineral resource scarcity than “what if scenario” aluminum salts.
The energy mix for this site is predominantly hydropower; other energy mix “what if” scenarios show larger impacts.
Operational energy efficiency and thermodynamic analysis show that fine tuning the air compressor helps reduce carbon footprint and energy use.
LCA shows a favorable 2 x 10‐2 kg CO2e/m3 water impact with 99% reduction of freshwater eutrophication potential versus no treatment.