bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evidence for the Prerequisite Formation of Phenoxyl Radicals in Radical‐Mediated Peptide Tyrosine Nitration In Vacuo
Authors: Lai Cheuk Kuen , Tang Wai Kit , Siu Chi‐Kit , Chu Ivan K. 
Published: October 2019

AbstractThe elementary mechanism of radical‐mediated peptide tyrosine nitration, which is a hallmark of post‐translational modification of proteins under nitrative stress in vivo, has been elucidated in detail by using an integrated approach that combines the gas‐phase synthesis of prototypical molecular tyrosine‐containing peptide radical cations, ion–molecule reactions, and isotopic labeling experiments with DFT calculations. This reaction first involves the radical recombination of .NO2 towards the prerequisite phenoxyl radical tautomer of a tyrosine residue, followed by proton rearrangements, finally yielding the stable and regioselective 3‐nitrotyrosyl residue product. In contrast, nitration with the π‐phenolic radical cation tautomer is inefficient. This first direct experimental evidence for the elementary steps of the radical‐mediated tyrosine nitration mechanism in the gas phase provides a fundamental insight into the regioselectivity of biological tyrosine ortho‐nitration.
Spirobifluorene‐Based o‐Carboranyl Compounds: Insights into the Rotational Effect of Carborane Cages on Photoluminescence
Authors: Kim Seonah , Lee Ji Hye , So Hyunhee , Ryu Jiyeon , Lee Junseong , Hwang Hyonseok , Kim Youngjo , Park Myung Hwan , Lee Kang Mun 
Published: October 2019

Abstract9,9′‐Spirobifluorene‐based closo‐o‐carboranyl (SFC1 and SFC2) compounds and their nido‐derivatives (nido‐SFC1 and nido‐SFC2) were prepared and characterized. The two closo‐compounds displayed major absorption bands assignable to π–π* transitions involving the spirobifluorene group, as well as weak intramolecular charge‐transfer (ICT) transitions between the o‐carboranes and their spirobifluorene moieties. The nido‐compounds exhibited slightly blueshifted absorption bands resulting from the absence of the ICT transitions corresponding to the o‐carborane moieties due to the anionic character of the nido‐o‐carboranes. While SFC1 exhibited only high‐energy emissions in THF at 298 K (only from locally excited (LE) states assignable to π–π* transitions on the spirobifluorene group), remarkable emissions in the low‐energy region were observed in the rigid state such as in THF at 77 K and in the film state. SFC2 displayed intense emissions in the low‐energy region in all states. The fact that neither of the nido‐derivatives of SFC1 and SFC2 exhibited low‐energy emissions and the TD‐DFT calculation results of each closo‐compound clearly verified that the low‐energy emission was based on ICT‐based radiative decay. The conformational barriers from each relative energy calculation upon changing the dihedral angles around the o‐carborane cages for both compounds confirmed that the rotation of the o‐carborane cages and terminal phenyl rings for SFC1 is freer than that for SFC2.
Consecutive Supramolecular Polymerization of a Rylene‐Based Twistacene
Authors: Martínez Manuel A. , Greciano Elisa E. , Sánchez Luis 
Published: October 2019

AbstractThe synthesis and self‐assembling features of twistacene 1 are reported. The supramolecular polymerization of 1 displays a consecutive pathway to afford slipped (AggI) and rotationally displaced (AggII) aggregates conditioned by the formation of intramolecularly H‐bonded pseudocycles. In methylcyclohexane, both AggI and AggII are highly stable and the interconversion of the kinetically controlled AggI into the thermodynamically controlled AggII takes several weeks to occur. The utilization of toluene as solvent changes the energetic level for both aggregates and favors a faster conversion of AggI into AggII within a period of minutes. This conversion can be accelerated by the addition of seeds. Furthermore, concentration dependent kinetic studies demonstrate the consecutive character of the supramolecular polymerization of 1.
Azaacene Dimers: Acceptor Materials with a Twist
Authors: Ahrens Lukas , Butscher Julian , Brosius Victor , Rominger Frank , Freudenberg Jan , Vaynzof Yana , Bunz Uwe H. F. 
Published: October 2019

AbstractThe synthesis of five spiro‐linked azaacene dimers is reported and their properties are compared to that of their monomers. Dimerization quenches emission of the longer (≥(hetero)tetracenes) derivatives and furnishes amorphous thin‐films, the absorption is not affected. The larger derivatives were tested as acceptors in bulk‐heterojunction photovoltaic devices with a maximum power conversion efficiency of up to 1.6 %.
Hydrothermally Grown ZnO Nanorods as Promising Materials for Low Cost Electronic Skin
Authors: Fraleoni‐Morgera Alessandro , Cesini Ilaria , Kumar Pramod , Oddo Calogero Maria 
Published: October 2019

AbstractZnO nanorods (NRs) are nanomaterials with a wide range of applications (photocatalysis, optoelectronics, catalysis, etc). One peculiar property of ZnO NRs is their piezoelectricity, which opens up a wealth of possibilities in the field of pressure sensors. In fact, thanks also to the recent availability of low cost hydrothermal growth, it is already possible to fabricate flexible, large area, self‐powered, distributed pressure sensors, with a high potential for use in robotics and prosthetics as “electronic skins”. This review focuses hence on ZnO NRs grown by the hydrothermal method, with an eye on the relationship between the reaction parameters and the resulting NRs morphology, and on their specific application in pressure sensing in terms of device design and performance.
Recent developments in capillary and microchip electroseparations of peptides (2017–mid 2019)
Authors: Kašička Václav 
Published: October 2019

AbstractThe review presents a comprehensive survey of recent developments and applications of high performance capillary and microchip electroseparation methods (zone electrophoresis, isotachophoresis, isoelectric focusing, affinity electrophoresis, electrokinetic chromatography, and electrochromatography) for analysis, micropreparation, and physicochemical and biochemical characterization of peptides since 2017 up to about the middle of 2019. Progress in the study of electromigration properties of peptides and in the methodology of their analysis (sample preseparation, preconcentration and derivatization, adsorption suppression, EOF control, and detection) are described. Advances in CE and CEC methods are demonstrated and their applications in the following areas are presented: qualitative and quantitative analysis, determination in complex (bio)matrices, monitoring of chemical and enzymatical reactions and physical changes, amino acid, sequence and chiral analysis, and peptide mapping of proteins. In addition, micropreparative separations and determinations of important physicochemical characteristics of peptides by CE and CEC methods are reported.
Pathways to care for people with dementia: An international multicentre study
Authors: Volpe Umberto , Amin Hania , Ayinde Olatunde O. , Burns Alistair , Chan Wai Chi , David Renaud , Dejanovic Slavica Djukic , Djokic Gorica , Eraslan Defne , Fischer Giulia A.L. , Gracia‐García Patricia , Hamdani Syed Usman , Han Changsu , Jafri Hussain , Kallivayalil Roy A. , Kriekaart Roderick Leonard , Kua Ee Heok , Lam Linda C.W. , Lecic‐Tosevski Dusica , Leroi Iracema , Lobo Antonio , Mihai Adriana , Minhas Fareed Aslam , Mistry Heena , Ogundele Afolakemi T. , Olde Rikkert Marcel G.M. , Olivera Javier , Palumbo Claudia , Parker Angela , Pejuskovic Bojana , Riese Florian , Robert Philippe , Semrau Maya , Stoppe Gabriela , Sudhakar Sanu , Tirintica Andreea Raluca , Tofique Sehrish , Tsoi Chris , Wolski Lucas , Yalug Irem , Wang Huali , Yu Xin , Sartorius Norman 
Published: October 2019

ObjectiveThe aim of the present study was to characterize the clinical pathways that people with dementia (PwD) in different countries follow to reach specialized dementia care.MethodsWe recruited 548 consecutive clinical attendees with a standardized diagnosis of dementia, in 19 specialized public centres for dementia care in 15 countries. The WHO “encounter form,” a standardized schedule that enables data concerning basic socio‐demographic, clinical, and pathways data to be gathered, was completed for each participant.ResultsThe median time from the appearance of the first symptoms to the first contact with specialist dementia care was 56 weeks. The primary point of access to care was the general practitioners (55.8%). Psychiatrists, geriatricians, and neurologists represented the most important second point of access. In about a third of cases, PwD were prescribed psychotropic drugs (mostly antidepressants and tranquillizers). Psychosocial interventions (such as psychological counselling, psychotherapy, and practical advice) were delivered in less than 3% of situations. The analyses of the “pathways diagram” revealed that the path of PwD to receiving care is complex and diverse across countries and that there are important barriers to clinical care.ConclusionsThe study of pathways followed by PwD to reach specialized care has implications for the subsequent course and the outcome of dementia. Insights into local differences in the clinical presentations and the implementation of currently available dementia care are essential to develop more tailored strategies for these patients, locally, nationally, and internationally.
Modelling inter‐annual and spatial variability of ice cover in a temperate lake with complex morphology
Authors: Caramatti Irene , Peeters Frank , Hamilton David , Hofmann Hilmar 
Published: October 2019

AbstractThe formation of ice cover on lakes alters heat and energy transfer with the water column. The fraction of surface area covered by ice and the timing of ice‐on and ice‐off therefore affects hydrodynamics and the seasonal development of stratification and related ecosystem processes. Multi‐year model simulations of temperate lake ecosystems that freeze partially or completely therefore require simulation of the formation and duration of ice cover. Here we present a multi‐year hydrodynamic simulation of an alpine lake with complex morphology (Lower Lake Constance, LLC) using the three‐dimensional (3D) model Aquatic Ecosystem Model (AEM3D) over a period of 9 years. LLC is subdivided into three basins (Gnadensee, Zeller See and Rheinsee) which differ in depth, morphological features, hydrodynamic conditions and ice cover phenology and thickness. Model results were validated with field observations and additional information on ice cover derived from a citizen science approach using information from social media. The model reproduced the occurrence of thin ice as well as its inter‐annual variability and differentiated the frequency and extent of ice cover between the three sub‐basins. It captured that full ice cover occurs almost each winter in Gnadensee, but only rarely in Zeller See and Rheinsee. The results indicate that the 3D model AEM3D is suitable for simulating long‐term dynamics of thin ice cover in lakes with complex morphology and inter‐annual changes in spatially heterogeneous ice cover.
Sustained release of silibinin‐loaded chitosan nanoparticle induced apoptosis in glioma cells
Authors: Alipour Maryam , reza Bigdeli Mohammad , Aligholi Hadi , Rasoulian Bahram , Khaksarian Mojtaba 
Published: October 2019

AbstractIn this study, a chitosan nanoparticle formulation was synthesized for loading silibinin as a sustained‐release drug system to evaluate its effects on apoptosis in C6 glioma cells. This synthesized nanoparticle was analyzed by measurement methods including Fourier transform infrared (FTIR), field emission‐scanning electron microscopy (FE‐SEM), dynamic light scattering (DLS), X‐ray diffraction (XRD), and differential scanning calorimetry (DSC). The formation and amorphization of nanoparticle were confirmed by FTIR and XRD analysis, respectively. The mean diameter of silibinin‐loaded chitosan nanoparticles (SCNP) was 50 ± 7 and 188.6 ± 0.17 nm by using FE‐SEM and DLS, respectively. In addition, the positive zeta potential of nanoparticles was +11.5. Rhodamine‐conjugated SCNP analysis showed the internalization of silibinin to C6 glioma cells. The cytotoxicity assay indicated that the nanoformulation of silibinin was toxic to C6 glioma cells. Although SCNP significantly increased the expression of the both apoptotic genes in C6 cells, Bax and caspase3, it did not have any significant effect on the level of the antiapoptotic gene, Bcl2. In contrast, SCNP did not have any toxic effect on H9C2 cells. In conclusion, the results of the current study indicated that SCNP can be considered as a sustained‐release drug system for future cell‐based therapeutic strategies.
Implementing user‐defined atlas‐based auto‐segmentation for a large multi‐centre organisation: the Australian Experience
Authors: Hu Yunfei , Byrne Mikel , Archibald‐Heeren Ben , Thompson Kenton , Fong Andrew , Knesl Marcel , Teh Amy , Tiong Eve , Foster Richard , Melnyk Paul , Burr Michelle , Thompson Amelia , Lim Jiy , Moore Luke , Gordon Fiona , Humble Rylie , Hardy Anna , Williams Saul 
Published: October 2019

AbstractIntroductionContouring has become an increasingly important aspect of radiation therapy due to inverse planning, and yet is extremely time‐consuming. To improve contouring efficiency and reduce potential inter‐observer variation, the atlas‐based auto‐segmentation (ABAS) function in Velocity was introduced to ICON cancer centres (ICC) throughout Australia as a solution for automatic contouring.MethodsThis paper described the implementation process of the ABAS function and the construction of user‐defined atlas sets and compared the contouring efficiency before and after the introduction of ABAS.ResultsThe results indicate that the main limitation to the ABAS performance was Velocity's sub‐optimal atlas selection method. Three user‐defined atlas sets were constructed. Results suggested that the introduction of the ABAS saved at least 5 minutes of manual contouring time (P < 0.05), although further verification was required due to limitations in the data collection method. The pilot rollout adopting a ‘champion’ approach was successful and provided an opportunity to improve the user‐defined atlases prior to the national implementation.ConclusionThe implementation of user‐defined ABAS for head and neck (H&N) and female thorax patients at ICCs was successful, which achieved at least 5 minutes of efficiency gain.
Body‐ and Movement‐Oriented Interventions for Posttraumatic Stress Disorder: A Systematic Review and Meta‐Analysis
Authors: van de Kamp Minke M. , Scheffers Mia , Hatzmann Janneke , Emck Claudia , Cuijpers Pim , Beek Peter J. 
Published: October 2019

AbstractTo assess the efficacy of body‐ and movement‐oriented interventions (BMOIs) in traumatized adults with posttraumatic stress disorder (PTSD), we conducted a systematic review and meta‐analysis of pertinent literature. Four bibliographical databases (PsycINFO, Ovid MEDLINE(R), EMBASE, and the Cochrane Central Register of Controlled Trials) were searched using keywords and text words for trials on BMOIs addressing PTSD. The search included articles published between October 2005 and August 2017. Studies were included if participants were adults suffering from PTSD, if BMOIs were the therapeutic strategy under investigation, and if a psychometrically evaluated standardized outcome measure for PTSD was used. No limitations for control conditions were applied. Hedges’ g was computed as the effect size (ES) for the treatment versus control condition. The meta‐analysis included 15 studies, which resulted in a mean ES of g = 0.85, 95% CI [0.31, 1.39], with very high heterogeneity, I2 = 91%. After removing one study as outlier, a mean effect size of g = 0.56, 95% CI [0.29, 0.82] (i.e., medium effect), still with considerable heterogeneity, I2 = 57%, was found. BMOIs seem to be effective in reducing symptoms of PTSD, but more research is needed to identify working mechanisms and to determine which types of intervention are most effective for various subgroups of patients.
Influence of biodiversity and iron availability on soil peroxide: Implications for soil carbon stabilization and storage
Authors: Yu Guang‐Hui , Sun Fu‐Sheng , Yang Liu , He Xin‐Hua , Polizzotto Matthew L. 
Published: October 2019

AbstractIntensive agriculture results in soil degradation, especially with the depletion of soil organic carbon (SOC). Application of organic fertilizers (e.g., animal manures) alone or combined with chemical fertilizers can alleviate soil degradation by increasing soil C while causing variations in soil hydrogen peroxide (H2O2) and iron availability. However, the underlying relationships among soil H2O2 production, iron availability, and soil C storage following organic fertilization remain poorly understood. By combining results from three agroecosystem experiments from temperate northern to subtropical southern China with 25–29 years of different fertilization treatments (no fertilization, Control; inorganic nitrogen, phosphorus and potassium fertilization [NPK]; NPK plus manure [NPKM]), here, we show that NPK treatments increased soil H2O2 but decreased biodiversity (i.e., Shannon index) and SOC compared with NPKM treatments across all of the three experiments. In all of the examined soils, the contents of H2O2 were approximately 0.7– to 7–fold higher under NPK treatment than under Control or NPKM treatments. The contents of H2O2 were significantly affected by the fertilization regimes, experimental places, and their interaction. Compared with Control and NPKM treatments, NPK treatment decreased Shannon index to the greatest extent (~1.5) at the Qiyang experiment in subtropical southern China, followed by Jinxian (~0.6) in subtropical southern China, and Gongzhuling (~0.3) in temperate northern China. There was a significant and negative correlation between soil H2O2 and Shannon index or mobilized iron, indicating that high biodiversity and high mobilized iron were beneficial to the decay of soil H2O2. Results from microcosm experiments support the field observations, implying that the occurrence of microbial‐mediated Fenton‐like reactions or free radical reactions was influenced by organic inputs. Together, these findings suggest that long‐term manure inputs to soil initialize free radical reactions by activating microbial communities and mobilizing iron, providing benefits for soil C stabilization and storage by increasing recalcitrance and SOC interactions.
Improved algorithms for generalized finite element simulations of three‐dimensional hydraulic fracture propagation
Authors: Shauer Nathan , Duarte Carlos Armando 
Published: October 2019

SummaryThis paper reports improvements to algorithms for the simulation of 3‐D hydraulic fracturing with the Generalized Finite Element Method (GFEM). Three optimizations are presented and analyzed. First, an improved initial guess based on solving a 3‐D elastic problem with the pressure from the previous step is shown to decrease the number of Newton iterations and increase robustness. Second, an improved methodology to find the time step that leads to fracture propagation is proposed and shown to decrease significantly the number of iterations. Third, reduced computational cost is observed by properly recycling the linear part of the coupled stiffness matrix. Two representative examples are used to analyze these improvements. Additionally, a methodology to include the leak‐off term is presented and verified against asymptotic analytical solutions. Conservation of mass is shown to be well satisfied in all examples.
Egg perivitelline fluid proteome of a freshwater snail: Insight into the transition from aquatic to terrestrial egg deposition
Authors: Ip Jack C.H. , Mu Huawei , Zhang Yanjie , Heras Horacio , Qiu Jian‐Wen 
Published: October 2019

RationaleProteins from the egg perivitelline fluid (PVF) are assumed to play critical roles in embryonic development, but for many groups of animals their identities remain unknown. Identifying egg PVF proteins is a critical step towards understanding their functions including their roles in evolutionary transition in habitats.MethodsWe applied proteomic and transcriptomic analysis to investigate the PVF proteome of the eggs of Pomacea diffusa, an aerial ovipositing freshwater snail in the family Ampullariidae. The PVF proteins were separated with the sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS‐PAGE) method, and proteomic analysis was conducted using an LTQ Velos ion trap mass spectrometer coupled with liquid chromatography. Comparison of PVF proteomes and evolution analyses was performed between P. diffusa and other ampullariids.ResultsIn total, 32 egg PVF proteins were identified from P. diffusa. They were categorized as PV1‐like subunits, immune‐responsive proteins, protein degradation, signaling and binding, transcription and translation, metabolism, oxidation–reduction and proteins with unknown function. Interestingly, the proteome includes a calcium‐binding protein important in forming the hard eggshell that enabled the terrestrial transition. However, it does not include PV2, a neurotoxic protein that was assumed to be present in all Pomacea species.ConclusionsThe PVF proteome data from P. diffusa can help us better understand the roles that reproductive proteins played during the transition from underwater to terrestrial egg deposition. Moreover, they could be useful in comparative studies of the terrestrialization in several groups of animals that occurred independently during their evolution.
Rapid drug detection in whole blood droplets using a desorption electrospray ionization static profiling approach – a proof‐of‐concept
Authors: Fresnais Margaux , Haefeli Walter E. , Burhenne Jürgen , Longuespée Rémi 
Published: October 2019

RationaleThe introduction of desorption electrospray ionization (DESI) – and ambient desorption/ionization (ADI) ion sources in general – in the 2000s has opened new possibilities for mass spectrometric (MS) analyses of biological sample surfaces. DESI allows for a rapid screening of solid samples because no sample preparation is needed and the analysis is performed at atmospheric pressure. In the present study, we used DESI as an ion source for the rapid detection of a small molecule in blood droplets deposited on glass slides.MethodsBlood was spiked with different concentrations of a model drug, mebendazole. One microliter blood droplets of each preparation were deposited on the surface of a glass slide and analyzed by DESI, either in imaging or profiling mode.ResultsThe results suggested that DESI imaging mode was not appropriate for the detection of mebendazole in blood droplets as an initial solvation time was necessary before the obtention of signal. A profiling approach consisting of analyzing a single position of the blood droplet was used for further analysis and allowed mebendazole to be detected in the fg range and to monitor the volume of sample analyzed.ConclusionsThe study suggests that profiling mode at a single position is adequate for DESI analyses in whole blood droplets. This proof‐of‐concept study illustrates the potential of DESI profiling as a possible alternative to liquid chromatography/MS analyses of whole blood, when analyses are needed within a restricted time. Rapid detection methods in blood at atmospheric pressure may find interesting applications in the fields of toxicology and pharmacology.