bluuebunny/crossref_metadata_2025_split huggingface dataset:
The balance between side‐chain and backbone‐driven association in folding of the α‐helical influenza A transmembrane peptide
Authors: Stylianakis Ioannis , Shalev Ariella , Scheiner Steve , Sigalas Michael P. , Arkin Isaiah T. , Glykos Nikolas , Kolocouris Antonios 
Published: July 2020

AbstractThe correct balance between attractive, repulsive and peptide hydrogen bonding interactions must be attained for proteins to fold correctly. To investigate these important contributors, we sought a comparison of the folding between two 25‐residues peptides, the influenza A M2 protein transmembrane domain (M2TM) and the 25‐Ala (Ala25). M2TM forms a stable α‐helix as is shown by circular dichroism (CD) experiments. Molecular dynamics (MD) simulations with adaptive tempering show that M2TM monomer is more dynamic in nature and quickly interconverts between an ensemble of various α‐helical structures, and less frequently turns and coils, compared to one α‐helix for Ala25. DFT calculations suggest that folding from the extended structure to the α‐helical structure is favored for M2TM compared with Ala25. This is due to CH⋯O attractive interactions which favor folding to the M2TM α‐helix, and cannot be described accurately with a force field. Using natural bond orbital (NBO) analysis and quantum theory atoms in molecules (QTAIM) calculations, 26 CH⋯O interactions and 22 NH⋯O hydrogen bonds are calculated for M2TM. The calculations show that CH⋯O hydrogen bonds, although individually weaker, have a cumulative effect that cannot be ignored and may contribute as much as half of the total hydrogen bonding energy, when compared to NH⋯O, to the stabilization of the α‐helix in M2TM. Further, a strengthening of NH⋯O hydrogen bonding interactions is calculated for M2TM compared to Ala25. Additionally, these weak CH⋯O interactions can dissociate and associate easily leading to the ensemble of folded structures for M2TM observed in folding MD simulations.
Antioxidant and DNA damage protecting activities of newly synthesized thiol bridged bis‐benzimidazole derivative and its dicationic analogue
Authors: Yildiz Ufuk 
Published: July 2020

AbstractTwo new types of bis‐benzimidazole derivatives containing thiol group have been prepared and characterized. The compounds contain sulfur with imidazole ring show promising biological activities such as antioxidant, anticancer, antimicrobial and etc. The aim of this study was synthesis of benzimidazole derivatives which not only show antioxidant activity but also protect DNA from oxidative damage. Antioxidant activities of the synthesized compounds were investigated with DPPH and hydrogen peroxide radical scavenging assays. DNA nicking assay was applied to establish activity of compounds to protect plasmid DNA from Fenton's reagent radicals. Both compounds had antioxidant activity, however, activity of dicationic analogue was greater than well‐known antioxidant Vit C. IC50 values calculated according to DPPH method were 14.5 μM for dicationic analogue (2) and 57.5 μM for 1,2‐bis(1‐methyl‐1H‐benzo[d]imidazol‐2‐ylthio)ethane (1). In hydrogen peroxide scavenge assay IC50 values of compounds were 638.6 μg/mL for 1,2‐bis(1‐methyl‐1H‐benzo[d]imidazol‐2‐ylthio)ethane (1), 398.9 μg/mL for dicationic analogue (2). Furthermore, dicationic analogue promised an effective DNA protection due to its positive charge interacting with negatively charged DNA. Also the high solubility of the dicationic analogue in water due to its positive charge could provide a great advantage in biological applications.
Water vapour transport changes associated with the interdecadal decrease in the summer rainfall over Northeast Asia around the late‐1990s
Authors: Piao Jinling , Chen Wen , Chen Shangfeng 
Published: July 2020

AbstractThis study reveals an obvious interdecadal change in the summer water vapour budget over Northeast Asia around the late‐1990s accompanied with the abrupt rainfall decrease. After the late‐1990s, water vapour transported into Northeast Asia is apparently reduced under control of a local anomalous anti‐cyclone. The water vapour transport is further explored by decomposing the water vapour flux into stationary and transient components, which are associated with the mean flow and transient eddy, respectively. The results indicate that the stationary component accounts for nearly 84% of the total water vapour budget change, much larger than the contribution from the transient component (16%). The correlation coefficient between the interdecadal variation of net and stationary (transient) water vapour budget is 0.95 (0.14). Hence, the stationary term plays a dominant role in contributing to interdecadal change in the total water vapour transport. In addition, change in the water vapour budget over Northeast Asia around the late‐1990s is primarily attributed to the wind field change at the lower troposphere. A further comparison of the water vapour budgets in four boundaries of Northeast Asia shows that the water vapour budgets via the southern and northern boundaries display remarkable changes around the late‐1990s, exerting significant influences on the total moisture budget change. The anomalous atmospheric water vapour transport circulations in association with the southern and northern boundaries both present a wave‐like teleconnection pattern over the Eurasia, whose formation may be partly due to the combined impacts from the Pacific Decadal Oscillation and Atlantic Multidecadal Oscillation.
Moisture sources of summer precipitation over eastern China during 1979–2009: A Lagrangian transient simulation
Authors: Hu Qin , Jiang Dabang , Lang Xianmei , Yao Shibo 
Published: July 2020

AbstractUsing the Lagrangian model FLEXPART and the quantitative method WaterSip, moisture sources of summer (June–July–August) precipitation over eastern China are investigated for the period 1979–2009 in this study. It is found that the Indochinese Peninsula plus southern China, the South China Sea, the northwestern Pacific Ocean, the Asian continent, and the Bay of Bengal are the major moisture sources in our results, and the moisture from eastern China, the Arabian Sea, and the Indian subcontinent also has minor contributions. Note that the contribution of the oceanic sources substantially surpasses that of the continental sources, and the contributions of sources exhibit interannual variations during 1979–2009, especially in the Indochinese Peninsula plus southern China, the South China Sea, the northwestern Pacific Ocean, the Asian continent, and the Bay of Bengal. Moreover, moisture sources have evident monthly variations and seasonal cycle features, which are responsible for supplying moisture to precipitating over eastern China in the different monsoonal periods. In addition, the major moisture sources for different intensities of precipitation over eastern China vary considerably; for light and moderate precipitation, a great amount of moisture originates from the local and northwestern continental regions and eastern oceanic regions adjacent to eastern China, while more moisture comes from southwestern oceanic sources and the surrounding continental regions of them for heavy precipitation.
Intramedullary tissue cultures from the Reamer‐Irrigator‐Aspirator system for diagnosing fracture‐related infection
Authors: Onsea Jolien , Pallay Jan , Depypere Melissa , Moriarty Thomas Fintan , Van Lieshout Esther M.M. , Obremskey William T. , Sermon An , Hoekstra Harm , Verhofstad Michael H.J. , Nijs Stefaan , Metsemakers Willem‐Jan 
Published: July 2020

AbstractFracture‐related infection (FRI) is a serious complication following musculoskeletal trauma. Accurate diagnosis and appropriate treatment depend on retrieving adequate deep tissue biopsies for bacterial culture. The aim of this cohort study was to compare intraoperative tissue cultures obtained by the Reamer‐Irrigator‐Aspirator system (RIA)‐system against standard tissue cultures obtained during the same surgical procedure. All patients had long bone fractures of the lower limbs and were assigned to the FRI or Control group based on the FRI consensus definition. The FRI group consisted of 24 patients with confirmed FRI and the Control group consisted of 21 patients with aseptic nonunion or chronic pain (in the absence of other suggestive/confirmatory criteria). Standard tissue cultures and cultures harvested by the RIA‐system showed similar results. In the FRI group, standard tissue cultures and RIA cultures revealed relevant pathogens in 67% and 71% of patients, respectively. Furthermore, in four FRI patients, cultures obtained by the RIA‐system revealed additional relevant pathogens that were not found by standard tissue culturing, which contributed to the optimization of the treatment plan. In the Control group, there were no false‐positive RIA culture results. As a proof‐of‐concept, this cohort study showed that the RIA‐system could have a role in the diagnosis of FRI as an adjunct to standard tissue cultures. Since scientific evidence on the added value of the RIA‐system in the management of FRI is currently limited, further research on this topic is required before its routine application in clinical practice.
Detailed chemomechanistic sensitivity study on the alkoxylation of fatty amines
Authors: Müller Pia , van Eeten Kevin , Winkenwerder Wyatt , van der Schaaf John , Filot Ivo 
Published: July 2020

AbstractThe mechanism of the autocatalytic alkoxylation of fatty amines was elucidated using a combined experimental and theoretical approach. The kinetic parameters of the elementary reaction steps are fitted to the experimental data gained in semibatch for propylene and butylene oxides with dodecylamine. A quality‐of‐fit sensitivity study was conducted to assess the robustness and accuracy of the model. Herein, we identified the kinetic parameters that are either crucial for a good fit or rate controlling in terms of the overall kinetics. It was found that the critical steps are the activation of the epoxide ring by a hydroxyl group present on either the intermediate or final product, highlighting the autocatalytic nature of the reaction. Furthermore, we introduced a so‐called degree of conversion control to characterize the importance of each elementary reaction step toward the epoxide conversion. The degree of conversion control showed that the uncatalyzed route toward the secondary amine is only influential at low conversion. At higher conversion the route via the catalytic intermediate dominates. Alternative mechanisms were investigated as well but did not significantly improve the quality of fitting and were thus discarded.
The Role of Indirect Laryngoscopy, Clinical and Ultrasonographic Assessment in Prediction of Difficult Airway
Authors: Altun Demet , Kara Hakan , Bozbora Erol , Ali Achmet , Dinç Tuğçe , Sonmez Said , Buget Mehmet , Aydemir Levent , Basaran Bora , Tuğrul Mehmet , Çamci Emre 
Published: July 2020

ObjectivesPre‐operative airway evaluation is essential to decrease the proportion of possible mortality and morbidity due to difficult airway (DA). The study aimed to evaluate the accuracy of pre‐operative ultrasonographic airway assessment (UAA) and indirect laryngoscopy (IL) in predicting DA.Study DesignProspective obsevational study.MethodsPreoperative clinical examination (body mass index [BMI], mallampati classification [MP], thyromental distance, sternomental distance, neck circumference), UAA (epiglottis‐skin distance [ESD], hyoid bone‐skin distance [HSD], the thickness of tongue root [ToTR], anterior commissure‐skin distance [ACSD]) and IL with the rigid 70‐degree laryngoscope were performed to predict DA (Cormack‐Lehane grade 3 and 4). The sensitivity, specificity, positive predictive value (PP), and negative predictive values of the parameters were assessed.ResultsTwenty‐two of 140 (15.7%) patients were diagnosed with DA. The cut‐off points of ESD, HSD, ToTR, ACSD, and BMI were 2.09 cm, 0.835 cm, 4.05 cm, 0.545 cm, and 27.10, respectively. AUC values were 0.874, 0.885, 0.871, 0.658, and 0.751 in the same order. AUC values for IL and MP were 0.773 and 0.925, respectively. MP and HSD had the best sensitivity (91%), IL grading had the best specificity (100%), and PP (100%) value among all measurements. The best‐balanced sensitivity (91%), specificity (97%), and PP (88%) values were obtained by combining the IL with MP and ESD or with MP and HSD.ConclusionsUltrasonographic measurements and IL were found significantly correlated to predict DA. Combined parameters, the IL with MP and ESD or with MP and HSD, are the best parameters in predicting the DA.Level of Evidence4 Laryngoscope, 131:E555–E560, 2021
Design of Hydrolytically Degradable Polyethylene Glycol Crosslinkers for Facile Control of Hydrogel Degradation
Authors: Kroger Stephanie M. , Hill Lindsay , Jain Era , Stock Aaron , Bracher Paul J. , He Fahu , Zustiak Silviya P. 
Published: July 2020

AbstractHydrogels, whose degradability can be controlled while also preserving cell viability or biomolecule stability, are in demand. Degradable polyethylene glycol crosslinkers are hydrolytically designed for use in hydrogels. Degradation is controlled by crosslinker chemical structure, such as introducing local hydrophobicity, steric hindrance, or electron‐withdrawing moieties near a degradable ester moiety. Hydrogels made using these crosslinkers have gelation times from 1 to 22 min, storage moduli from 3 to 10 kPa, mesh sizes from 10 to 13 nm, and degradation times from 18 h to 16 d. However, when reaction conditions are modified to achieve similar gelation time, hydrogels have similar initial properties but preserve the wide range of degradation times. All crosslinkers support high cell viability upon hydrogel encapsulation or exposure to leachables and degradation products. This innovation in controlling degradation can help realize the hydrogels’ potential for drug delivery or as matrices for cell encapsulation and transplantation.
Robust Grafting of Polyionenes: New Potent and Versatile Antimicrobial Surfaces
Authors: Bernardi Sarah , Renault Margareth , Malabirade Antoine , Debou Nabila , Leroy Jocelyne , Herry Jean‐Marie , Guilbaud Morgan , Arluison Veronique , Bellon‐Fontaine Marie‐Noelle , Carrot Geraldine 
Published: July 2020

AbstractPolyionenes (PI) with stable positive charges and tunable hydrophobic spacers in the polymer backbone, are shown to be particularly efficient regarding antimicrobial properties. This effect can be modulated since it increases with the length of hydrophobic spacers, i.e., the number of methylene groups between quaternary ammoniums. Now, to further explore these properties and provide efficient antimicrobial surfaces, polyionenes should be grafted onto materials. Here a robust grafting strategy to covalently attach polyionenes is described. The method consisted in a sequential surface chemistry procedure combining polydopamine coating, diazonium‐induced polymerization, and polyaddition. To the best of knowledge, grafting of PI onto surfaces is not reported earlier. All chemical steps are characterized in detail via various surface analysis techniques (FTIR, X‐ray photoelectron spectroscopy, contact angle, and surface energy measurements). The antibacterial properties of polyionene‐grafted surfaces are then studied through bacterial adhesion experiments consisting in enumeration of adherent bacteria (total and viable cultivable cells). PI‐grafted surfaces are showed to display effective and versatile bacteriostatic/bactericidal properties associated with a proadhesive effect.
Psychiatric Manifestations of ATP13A2 Mutations
Authors: Balint Bettina , Damasio Joana , Magrinelli Francesca , Guerreiro Rita , Bras Jose , Bhatia Kailash P. 
Published: July 2020

ABSTRACTBackgroundBiallelic mutations in ATP13A2 were identified as the cause of Kufor‐Rakeb disease, a pallido‐pyramidal syndrome characterized by young‐onset dystonia–parkinsonism with vertical supranuclear gaze palsy, spasticity, and cognitive decline. The phenotypic spectrum has broadened since, but predominantly psychiatric or behavioral manifestations have not been highlighted.CasesHere we report the clinical, radiological, and genetic findings in 2 unrelated patients with ATP13A2 mutations. One patient had a prominent behavioral (autistic spectrum) presentation and the other a psychiatric (paranoid psychosis) presentation. Both had additional features, such as delayed milestones, ataxia, pyramidal signs, upgaze restriction, or impaired cognition to varying extent, but these were partly subtle or developed later in the disease course.ConclusionProminent behavioral or psychiatric features can be the first or most prominent manifestation of ATP13A2‐related disease. They may be a diagnostic clue in patients with ataxia, spasticity, or parkinsonism and may require an interdisciplinary neurological and psychiatric treatment approach.
Spoof surface plasmon polaritons based microwave bandpass filter
Authors: Mittal Gaurav , Pathak Nagendra Prasad 
Published: July 2020

AbstractRecently, Plasmonics and metamaterials have been receiving consideration. Spoof surface plasmon polaritons (SSPPs) are a type of electromagnetic surface wave that to a certain limit shares an analogous behavior with surface plasmon polariton (SPP) at microwave frequency domain. The significant point is that the dispersion relation of SSPP is principally controlled by the geometry of the pattern using plasmonic metamaterial. The motivation behind this work is to explore and implement the subwavelength propagation or nanoconfinement of wave beyond the diffraction limit using plasmonic metamaterial‐inspired SSPP structure in the microwave frequency domain. In this article, the conventional symmetric H‐shaped unit cell is modified into a new unit cell. Using this modified unit cell, a new SSPP structure is designed which provides broadband bandpass filter (BPF) characteristics. The measurement shows the passband of BPF is 1.2 to 6.0 GHz with insertion loss less than 2 dB. The size of the fabricated SSPP BPF is 26 × 4 cm.
Use of quality indicators in neuroblastoma treatment: A feasibility assessment
Authors: Dijkstra Suzan , Kraal Kathelijne C.J.M. , Tytgat Godelieve A.M. , van Noesel Max M. , Wijnen Marc H.W.A. , Hoogerbrugge Peter M. 
Published: July 2020

AbstractBackgroundQuality indicators (QIs) may be used to monitor the quality of neuroblastoma (NBL) care during treatment, in addition to survival and treatment toxicity, which can only be evaluated in the years after treatment. The present study aimed to assess the feasibility of a new set of indicators for the quality of NBL therapy.ProcedureSeven QIs have been proposed based on literature and consensus of experts: (a) duration of complete diagnostic work‐up, (b) prescription of thyroid prophylaxis before metaiodobenzylguanidine imaging, (c) treatment intensity, (d) use of tumor board meetings, (e) number of outpatient visits and sedation procedures during follow‐up, (f) protocolled follow‐up, and (g) required apheresis sessions. A retrospective data analysis from October 2014 to November 2017 including all patients with NBL in the centralized Princess Máxima Center in the Netherlands was performed to assess these parameters and determine practicality of measurement.ResultsA total number of 72 patients (aged between 2 weeks and 15 years) were analyzed. Adherence to all QIs could be determined for all eligible patients using their electronic medical records. Three indicators were compared over time, and an increase in adherence was observed.ConclusionsAssessment of QIs in neuroblastoma treatment is feasible. Seven new QIs were found to be feasible to measure and showed improvement over time for three indicators. Monitoring of these QIs during treatment may provide tools for quality improvement activities and comparisons of treatment quality over time or between centers. Further study is required to investigate their association with long‐term outcomes.
Social‐ecological predictors of school functioning in Hispanic children treated for cancer with central nervous system–directed therapies
Authors: Patel Sunita K. , Johansen Christopher , Gold Abigail Onderwyzer , Delgado Nicole , Xu Sandra , Dennis Jessica 
Published: July 2020

AbstractBackgroundChildren with brain tumor or acute leukemia are at risk for neurotoxic side effects associated with their cancer therapies. These long‐term deficits include poor health‐related quality of life (HRQOL) in school and lower educational achievement. Although social‐ecological factors may impact these outcomes, it is not known which factors play a role. Our objective was to evaluate the factors affecting school HRQOL in Hispanic childhood cancer survivors, an important at‐risk group.ProcedureMultivariable regression analyses examined whether selected social‐ecological factors contribute toward suboptimal school HRQOL in 73 Hispanic children treated with central nervous system (CNS)–directed cancer therapies after accounting for effects associated with established cancer‐related risk factors.ResultsConsistent with expectations from prior research, in our multivariate analysis, the cancer‐related factors of having a brain tumor diagnosis and being younger at cancer diagnosis were significant predictors of reduced parent‐reported school HRQOL (F(2,65) = 5.46, P < .01) and accounted for 14% of the variance. Adding the social‐ecological variables of parent education, child motivation, and parental knowledge accounted for an additional 25% of the variance in school HRQOL, where higher levels were associated with better child school HRQOL. Parenting knowledge was a contributor even after controlling for effects associated with the other variables in the model (F(1,62) = 4.88, P < .05).ConclusionsCancer survivorship care should incorporate parent education interventions to enhance the child's school functioning, particularly for Hispanic childhood cancer survivors from predominantly Spanish‐speaking families. Future research should consider other at‐risk groups and incorporate social‐ecological indicators to predict HRQOL outcomes.
Hygrothermal effects on the buckling of soft‐core sandwich plates with composite layered face sheets
Authors: Kamarian Saeed , Bodaghi Mahdi , Song Jung‐il 
Published: July 2020

AbstractThe present work attempts to investigate the influence of hygrothermal environments on the buckling of soft‐core sandwich plates with laminated composite face sheets. The stability equations are derived based on piecewise low‐order shear deformation theory (PLSDT) and then solved using different methods, depending on the boundary conditions. For fully simply supported sandwich plates, an analytical method is developed which results in some closed‐form solutions. For sandwich plates with two parallel simply supported edges and two clamped edges, a semi‐analytical solution is established using one‐dimensional generalized differential quadrature (GDQ) technique. Finally, for fully clamped sandwich plates, two‐dimensional GDQ approach is applied to the governing equations. To validate the results of proposed methods, a comparative study with various examples is carried out verifying that the methods in the present work can accurately predict the buckling load of sandwich plates in hot and wet environments. Then, a comprehensive parametric study is performed to show the effects of temperature and moisture content on the buckling of sandwich plates for different parameters such as length‐to‐thickness ratio, core thickness, and boundary conditions. It is concluded that both temperature and moisture content have significant influences on the buckling behavior of sandwich plates.