bluuebunny/crossref_metadata_2025_split huggingface dataset:
Structure refinement of membrane proteins via molecular dynamics simulations
Authors: Dutagaci Bercem , Heo Lim , Feig Michael 
Published: April 2018

AbstractA refinement protocol based on physics‐based techniques established for water soluble proteins is tested for membrane protein structures. Initial structures were generated by homology modeling and sampled via molecular dynamics simulations in explicit lipid bilayer and aqueous solvent systems. Snapshots from the simulations were selected based on scoring with either knowledge‐based or implicit membrane‐based scoring functions and averaged to obtain refined models. The protocol resulted in consistent and significant refinement of the membrane protein structures similar to the performance of refinement methods for soluble proteins. Refinement success was similar between sampling in the presence of lipid bilayers and aqueous solvent but the presence of lipid bilayers may benefit the improvement of lipid‐facing residues. Scoring with knowledge‐based functions (DFIRE and RWplus) was found to be as good as scoring using implicit membrane‐based scoring functions suggesting that differences in internal packing is more important than orientations relative to the membrane during the refinement of membrane protein homology models.
Inconsistencies in dosage practice in children with overweight or obesity: A retrospective cohort study
Authors: Gade Christina , Christensen Hanne R. , Dalhoff Kim P. , Holm Jens Christian , Holst Helle 
Published: April 2018

AbstractObesity can affect the pharmacokinetics of most drugs, which may result in under‐ or overdosing if traditional pediatric dosing strategies are used. To investigate currently applied dosage strategies in children with overweight or obesity (overweight/obesity), in a clinical treatment facility. In particular, whether dosing guidelines were available and metrics of body size applied. A retrospective cohort study of 200 patients admitted to the Danish Children′s Obesity Clinic. Data were collected from 2007 to 2015. Overweight/obese children 3‐18 years were included if they had at least one drug prescription. Overall there were 658 prescriptions, primarily analgesics, psychotropics, asthma medications, and antibiotics. Except for one prescription, guidelines for dosage of overweight/obese children were not available in the clinic. In one prescription of gentamicin, the dose was adjusted by a metric body size. Otherwise dose was predominately prescribed either by total body weight or as fixed dose by age, in accordance with the recommendations of normal weight children. In drugs with a narrow therapeutic interval, we found large interindividual variations in dosing regimens, that is, for gentamicin, paracetamol, and prednisolone. Reduction of dose to the maximum recommended adult dose was common practice, when the dose calculated by total body weight (ie, mg/kg) exceeded this maximum. This study highlights the shortage of dosing guidelines in overweight/obese children. We found a large interindividual variability in dosage regimens, even in drugs with narrow therapeutic intervals. The clinicians rely on “best practice”, as evidence‐based dosage regimens are missing for many drugs prescribed during childhood.
Structural connectivity and formation mechanism of monometallic cluster fullerenes YCN@Cn (n = 68–84)
Authors: Zhao Wen‐Juan , Cao Ai‐Hua , Tian Jian‐Lei , Gan Li‐Hua 
Published: April 2018

AbstractExcited by the recently experimental reports of monometallic cluster fullerenes, we examined the electronic and geometrical properties of monometallic cluster fullerenes YCN@Cn with size from C68 to C84 by density functional theory and statistical thermodynamic calculations. The calculations demonstrate that the thermodynamically favored isomers of YCN@Cn are in good agreement with available experimental results. Morphology analysis shows that the lowest‐energy YCN@Cn species are structurally connected by C2 insertion/extrusion and Stone–Wales rotation, which can be promoted under high temperature; enthalpy–entropy interplay can change the relative abundances of low‐energy isomers significantly at high temperature. All the results suggest that there is a structural evolution among these metallic cluster fullerenes in discharge condition, and thus, can rationalize their structural diversity in the soot and partly disclose their formation mechanism. The geometrical structures, electronic properties of these endohedral fullerene were discussed in detail.
Mechanism of nucleophilic fluorination promoted by bis‐tert‐alcohol‐functionalized crown‐6‐calix[4]arene
Authors: Pliego Josefredo R. 
Published: April 2018

AbstractTheoretical calculations were performed to elucidate the ability of the recently reported bis‐tert‐alcohol‐functionalized crown‐6‐calix[4]arene (BACCA) molecule to promote nucleophilic fluorination of alkyl mesylates with cesium fluoride reagent. It was found that a similar structure, named BACCAt, can separate the cesium fluoride ion pair in tert‐butanol solution. This separation has a free energy cost, even considering the double hydrogen bonds with the fluoride ion. The solvent has an important effect on the stabilization of this complex, due to interaction with the high dipole moment of the separated ion pair. The observed rate acceleration effect involves a structure with double hydrogen bonds between the BACCAt and the centers of negative charges of the SN2 transition state. The predicted free energy barrier of 27.3 kcal mol−1 is in excellent agreement with the estimated experimental value of 26.2 kcal mol−1.
A rapid and simple sample pretreatment method coupled with HPLC–UV for the simultaneous determination of eight insecticides in fruits
Authors: Wang Xuemei , Wang Huan , Huang Pengfei , Ma Xiaomin , Du Xinzhen , Lu Xiaoquan 
Published: April 2018

AbstractA specific, precise and accurate high‐performance liquid chromatography method with ultraviolet detection was established for the simultaneous determination of eight insecticides in fruit samples. Samples were extracted with acetone and cleaned using the quick, easy, cheap, effective, rugged, and safe technique. Under the optimized conditions, wide linearity ranges (5.0–2000 μg kg−1) were obtained for the eight insecticides and the correlation coefficients (r) ranged from 0.9985 to 0.9994. The limit of detection and limit of quantification were 0.27–1.85 and 0.90–6.18 μg kg−1, respectively, and acceptable reproducibility (RSD < 6.6% for intra‐day, < 9.2% for inter‐day) were achieved. The recovery rates for all insecticides at two spiked levels of 20 and 50 μg kg−1 in fruits samples ranged from 85.9 to 110.4%, and the relative standard deviations were in the range of 3.3–8.9%. The results demonstrated clearly that the approach developed provides reliable, simple, rapid and environmentally friendly quantification and identification of eight insecticides in fruits. These results not only gave insights about the insecticides but also contributed to environmental protection and food safety.
Cardiomyocyte Maturation Requires TLR3 Activated Nuclear Factor Kappa B
Authors: Hodgkinson Conrad P. , Pratt Richard E. , Kirste Imke , Dal-Pra Sophie , Cooke John P. , Dzau Victor J. 
Published: April 2018

Abstract
The process by which committed precursors mature into cardiomyocytes is poorly understood. We found that TLR3 inhibition blocked cardiomyocyte maturation; precursor cells committed to the cardiomyocyte lineage failed to express maturation genes and sarcomeres did not develop. Using various approaches, we found that the effects of TLR3 upon cardiomyocyte maturation were dependent upon the RelA subunit of nuclear factor kappa B (NFκB). Importantly, under conditions that promote the development of mature cardiomyocytes NFκB became significantly enriched at the promoters of cardiomyocyte maturation genes. Furthermore, activation of the TLR3-NFκB pathway enhanced cardiomyocyte maturation. This study, therefore, demonstrates that the TLR3-NFκB pathway is necessary for the maturation of committed precursors into mature cardiomyocytes.
A hair ice observation in Devon
Authors: Robbins James , Gill Philip 
Published: April 2018

AbstractHair ice is a rare type of ice formation that resembles thin strands of hair and is found only on rotting wood in specific weather conditions and locations. The peculiar formation of the ice is dependent on the presence of a particular fungus on dead wood from broadleaf woodland, which helps to shape the ice hairs and prevents them from recrystallising. This article details a recent sighting of hair ice at Buckland Abbey in Devon and describes this interesting and unusual phenomenon, as well as outlining the formation process.
Anatomical variation in the form of inter- and intra-individual laterality of the calcaneofibular ligament
Authors: Yoshizuka Hisayoshi , Shibata Kentaro , Asami Toyoko , Kuraoka Akio 
Published: April 2018

AbstractThe lateral ligament complex of the ankle is involved in a large proportion of ankle sprains. The calcaneofibular ligament (CFL) is often involved in severe injuries. The purpose of this study was to evaluate the anatomical variation and laterality of the CFL to improve our understanding of the mechanisms of CFL-related injuries. This study utilized 110 paired ankles from 55 formalin-fixed Japanese cadavers (33 male and 22 female). The length and width of the CFL and the angle created by the CFL and long axis of the fibula (CF angle) were measured after exposing the CFL by careful dissection from the surrounding tissues. The results revealed that each parameter exhibited a wide range of values and showed unique patterns of frequency distribution, among which only the length was normally distributed. Among the parameters, only the CF angle showed no significant correlation with the other parameters. Analysis of laterality revealed that the mean left CF angle was significantly greater than the value on the opposite side (p < 0.05) and that the values of the bilateral CF angle showed no significant correlation at the individual level. The present results revealed not only detailed information regarding the CFL morphology, but also inter- and intra-individual laterality regarding the CFL traveling angle. It is likely that the differences in the quality and quantity of mechanical stress against each leg may have caused this morphologic laterality of the CFL.
A Collaborative Community Education Model: Developing Effective School-Community Partnerships
Authors: DePetris Thea , Eames Chris 
Published: April 2018

AbstractDespite school-community partnerships having much potential to provide educational organisations with authentic teaching and learning opportunities through community-based action projects, they remain under-utilised largely due to the structural constraints and pressures faced by teachers. This study helps fill a gap in scholarly discourse about the specific ways in which school-community partnerships can effectively be developed by providing an in-depth account of an 18-month pilot project with the aim to develop a conservation education program (Kids Greening Taupō) through a partnership structure in Aotearoa New Zealand. An evaluation of the pilot project was conducted using an ethnographic approach, which sought stakeholder perspectives about the program's developmental process through an interpretive lens. Qualitative data were collected through participant observation, semi-structured interviews and document analysis, and then thematically analysed. The findings provided in this article illuminate stakeholder insights and perspectives about the structures established and processes utilised over the three broad stages of program planning, implementation and maintenance, and the resultant environmental initiatives and programs. Through this study, a Collaborative Community Education Model has emerged that may serve as a potential framework or starting point for those interested in creating a new school-community partnership or to modify an existing one.
Stop Smoking Practitioners’ understanding of e-cigarettes’ use and efficacy with particular reference to vapers’ socioeconomic status
Authors: Hiscock Rosemary , Arnott Deborah , Dockrell Martin , Ross Louise , McEwen Andy 
Published: April 2018

Introduction: We have undertaken four online surveys of Stop Smoking Service (SSS) practitioners in England, between 2011 and 2016, in order to enhance our understanding of e-cigarettes: a fast moving new phenomenon. It is important to understand whether e-cigarettes can ameliorate or exacerbate health inequalities given that smoking is one of the most serious causes of excessive mortality and morbidity among disadvantaged groups globally.Aims: To update findings of previous surveys and examine socioeconomic status differences in e-cigarette use and efficacy.Methods: Analysis was undertaken of electronic surveys, particularly, the most recent 2016 survey (n = 514) and 2015/16 SSS client routine monitoring data.Results: SSS practitioners were becoming more positive about e-cigarettes: 42% agreed that e-cigarettes were a good thing compared with 15% in 2011. Reported use of e-cigarettes among SSS clients was low (about 3%) despite higher quit rates (63% of clients reported being quit at four week follow-up, compared with 51% overall). Where socioeconomic differences in e-cigarettes’ efficacy for quitting were identified, affluent and working smokers were advantaged.Conclusions: Low use of e-cigarettes by clients and practitioner opinions suggest that further education of SSS staff is needed if they are to adopt the current service recommendations about e-cigarettes.
‘The Terror and Scourge of the Barrio’: Representations of Youth Crime and Policing on Nicaraguan Television News
Authors: WEEGELS JULIENNE 
Published: April 2018

AbstractThis paper explores the meanings that youth crime and policing acquire in the context of their mediated representation on the televised news in Nicaragua. In particular, it explores this question by juxtaposing the televised imagery of the apprehended juvenile delinquent with the discursive treatment of his person by both police and reporters on Nicaragua's most watched news shows,Acción 10andCrónica TN8. The police are presented as heroic protagonists who serve and protect the barrio through ‘communitarian policing’ whilst the juvenile delinquent – the ‘pinta’ – is excluded and stigmatised. This turns such youths into socially expendable and ‘tainted, discounted’ outsiders who can be treated as such. In this way, through the news,pintasare targeted for ‘removal’ from the barrio, and their mediated arrests become ‘spectacular performances’ of community. A discrepancy appears, then, between the police's communitarian discourse and its reactionary practice.
In the Beginning: The Socratic Turn in Plato's Philosophers: The Coherence of the Dialogues
Authors: Collins Susan D. 
Published: April 2018

AbstractCatherine Zuckert's Plato's Philosophers: The Coherence of the Dialogues presents the dramatic order of the dialogues as the narrative arc of Socrates's philosophical investigations. Focusing on the opening chapters of the work, I consider the place in this dramatic order of Socrates's intellectual autobiography in the Phaedo, Symposium, and Apology and his famous turn from the study of the heavens to the study of the human things. I examine in particular Zuckert's account of the problem of the cause or causes of the whole that motivated this turn and the doctrine of the ideas in the inquiry that followed it.
Seven cases of probable endotoxin poisoning related to contaminated glutathione infusions
Authors: Johnstone T. , Quinn E. , Tobin S. , Davis R. , Najjar Z. , Battye B. , Gupta L. 
Published: April 2018

AbstractWe report seven cases of probable endotoxin poisoning linked to contaminated compounded glutathione. Five of the cases were using the infusions for treatment of Lyme disease highlighting the risks of using compounded sterile preparations for unapproved indications, especially if the quality of source products cannot be assured.
IN DEFENSE OF PROCEDURAL RIGHTS (OR ANYWAY, PROCEDURAL DUTIES): A RESPONSE TO WELLMAN
Authors: Enoch David 
Published: April 2018

ABSTRACTIn a recent paper Christopher Heath Wellman argues that—with some important qualifications—there are no procedural rights. And it's not as if he is squeamish about his examples: even someone who is “convicted” and “punished” by lottery is not wronged—their rights are not violated—if in fact they are guilty of the relevant crime. I respond, rejecting Wellman's conclusion and argument. I also show how the discussion has important wider implications.
Turonian Sea Level and Paleoclimatic Events in Astronomically Tuned Records From the Tropical North Atlantic and Western Interior Seaway
Authors: Jones Matthew M. , Sageman Bradley B. , Meyers Stephen R. 
Published: April 2018

AbstractMultiple hiatuses punctuate the Middle to Upper Turonian Substages of the Western Interior Basin (WIB, USA), interrupting an otherwise highly resolved and relatively conformable Upper Cretaceous stratigraphic record. To determine the duration and possible causes of these hiatuses, while simultaneously reconstructing Turonian carbon cycling, we develop a new astronomically tuned carbon isotope (δ13C) chemostratigraphy from time‐equivalent organic carbon‐rich shales of the tropical North Atlantic (Demerara Rise—Ocean Drilling Program Leg 207). A Gaussian kernel smoothing and cross‐correlation technique is also introduced to quantitatively correlate the astronomically tuned Demerara Rise δ13C chemostratigraphy to coeval records globally. This analysis reveals a general consistency among ages for Turonian δ13C excursions from astronomical and radioisotopic timescales. It also indicates that a positive oxygen isotope excursion at Demerara Rise, previously interpreted to signify cooling, is synchronous (~±200 ka) with the Ogbourne Hardground in the English Chalk, the Bass River—Magothy sequence boundary, and an expansive mid‐Turonian hiatus in the WIB. However, the event is not concurrent with maximum regression in the WIB. Trends in δ13C, and additional geochemical data from Demerara Rise (weight percent total organic carbon, weight percent carbonate, and C/N), are consistent with oceanic upwelling conditions modulated by monsoonal winds, which drove significant organic carbon burial instep with several prominent positive δ13C excursions (e.g., Hitchwood #2‐3). Moreover, δ13C and weight percent total organic carbon preserve strong obliquity power (~1 Ma). This suggests that higher cross‐equatorial insolation gradients resulting from changes in Earth's axial tilt intensified monsoonal winds, strongly influencing tropical Atlantic organic carbon burial and Turonian carbon cycling dynamics following Ocean Anoxic Event 2.
The Relationships Between Regional Quaternary Uplift, Deformation Across Active Normal Faults, and Historical Seismicity in the Upper Plate of Subduction Zones: The Capo D'Orlando Fault, NE Sicily
Authors: Meschis M. , Roberts G. P. , Robertson J. , Briant R. M. 
Published: April 2018

AbstractIn order to investigate the deformation within the upper plate of the Calabrian subduction zone, we have mapped and modeled a sequence of Late Quaternary paleoshorelines tectonically deformed by the Capo D'Orlando normal fault, NE Sicily, which forms part of the actively deforming Calabrian Arc. In addition to the 1908 Messina Strait earthquake (Mw7.1), this region has experienced damaging earthquakes, possibly on the Capo D'Orlando Fault; however, it is not considered by some to be a potential seismogenic source. Uplifted Quaternary paleoshorelines are preserved on the hangingwall of the Capo D'Orlando Fault, indicating that hangingwall subsidence is counteracted by regional uplift, likely because of deformation associated with subduction/collision. We attempt to constrain the relationship between regional uplift, crustal extensional processes, and historical seismicity, and we quantify both the normal and regional deformation signals. We report uplift variations along the strike of the fault and use a synchronous correlation technique to assign ages to paleoshorelines, facilitating calculation of uplift rates and the fault throw rate. Uplift rates in the hangingwall increase from 0.4 mm/year in the center of the fault to 0.89 mm/year beyond its SW fault tip, suggesting 0.5 mm/year of fault‐related subsidence, which implies a throw rate of 0.63 ± 0.02 mm/year, and significant seismic hazard. Overall, we emphasize that upper plate extension and related vertical motions complicate the process of deriving information on the subduction/collision process, such as coupling and slip distribution on the subduction interface, parameters that are commonly inferred for other subduction zones without considering upper plate deformation.
Scaling of Drizzle Virga Depth With Cloud Thickness for Marine Stratocumulus Clouds
Authors: Yang Fan , Luke Edward P. , Kollias Pavlos , Kostinski Alex B. , Vogelmann Andrew M. 
Published: April 2018

AbstractDrizzle is frequently observed in marine stratocumulus clouds and plays a crucial role in cloud lifetime and the radiation budget. Most drizzling stratocumulus clouds form drizzle virga below cloud base, where subcloud scavenging and evaporative cooling are important. We use unique ground‐based cloud radar observations (1) to examine the statistical properties of drizzle frequency and virga depth and (2) to test a simple analytical relationship derived between drizzle virga thickness (Hv) and cloud thickness (Hc). Observations show that 83% of marine stratocumulus clouds are drizzling although only 31% generate surface precipitation. The analytical expression for Hv is derived as a function of Hc and subcloud relative humidity considering in‐cloud accretion and subcloud evaporation of drizzle drops. The derived third‐order power law relationship,
, shows good agreement with long‐term observational data. Our formula provides a simple parameterization for drizzle virga of stratocumulus clouds suitable for use in models.
Controls on Early‐Rift Geometry: New Perspectives From the Bilila‐Mtakataka Fault, Malawi
Authors: Hodge M. , Fagereng Å. , Biggs J. , Mdala H. 
Published: April 2018

AbstractWe use the ∼110‐km long Bilila‐Mtakataka fault in the amagmatic southern East African Rift, Malawi, to investigate the controls on early‐rift geometry at the scale of a major border fault. Morphological variations along the 14 ± 8‐m high scarp define six 10‐ to 40‐km long segments, which are either foliation parallel or oblique to both foliation and the current regional extension direction. As the scarp is neither consistently parallel to foliation nor well oriented for the current regional extension direction, we suggest that the segmented surface expression is related to the local reactivation of well‐oriented weak shallow fabrics above a broadly continuous structure at depth. Using a geometrical model, the geometry of the best fitting subsurface structure is consistent with the local strain field from recent seismicity. In conclusion, within this early‐rift, preexisting weaknesses only locally control border fault geometry at subsurface.