bluuebunny/crossref_metadata_2025_split huggingface dataset:
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH
Authors: Šebesta Filip , Šebera Jakub , Sychrovský Vladimír , Tanaka Yoshiyuki , Burda Jaroslav V. 
Published: March 2020

AbstractThe formation of the Hg–N3(T) bond between the 1‐methylthymine (T) molecule and the hydrated Hg2+ cation was explored with the combined quantum mechanics/molecular mechanics (QM/MM) method including Free Energy Perturbation corrections. The thermodynamic properties were determined in the whole pH range, when these systems were explicitly investigated and considered as the QM part: (1) T + [Hg(H2O)6]2+, (2) T + [Hg(H2O)5(OH)]+, (3) T + Hg(H2O)4(OH)2, and (4) N3‐deprotonated T + Hg(H2O)4(OH)2. The MM part contained only solvent molecules and counterions. As a result, the dependence of Gibbs‐Alberty reaction free energy on pH was obtained along the reaction coordinate. We found that an endoergic reaction in acidic condition up to pH < 4–5 becomes exoergic for a higher pH corresponding to neutral and basic solutions. The migration of the Hg2+ cation between N3 and O4/2 positions in dependence on pH is discussed as well. For the verification, DFT calculations of stationary points were performed confirming the qualitative trends of QM/MM MD simulations and NMR parameters were determined for them.
An enzymatic on/off switch‐mediated assay for KRAS hotspot point mutation detection of circulating tumor DNA
Authors: Wang Qing‐lin , Zhou Cui‐lan , Yin Yu‐fang , Xiao Li , Wang Yuan , Li Kai 
Published: March 2020

AbstractBackgroundTo detect the mutations of KRAS gene in colorectal cancer patients and other cancer patients, it is of value to develop non‐invasive, sensitive, specific, easy, and low‐cost assays.MethodsTemplates harboring hotspot mutations of the KRAS gene were constructed, and primers were designed for evaluation of the specificity, and sensitivity of detection system consisted of exonuclease polymerase‐mediated on/off switch; then, gel electrophoresis and real‐time PCR were performed for verification. The assay was verified by testing the DNA pool of normal controls and circulating DNA (ctDNA) samples from 14 tumor patients, as compared to Sanger sequencing.ResultsA specific and sensitive assay consisted of exonuclease polymerase‐mediated on/off switch, and multiplex real‐time PCR method has been established. This assay could detect <100 copies of KRAS mutation in more than 10 million copies of wild‐type KRAS gene fragments. This assay was applied to test KRAS gene mutations in three cases of fourteen ctDNA samples, and the results were consistent with Sanger sequencing. However, this PCR‐based assay was more sensitive and easier to be interpreted.ConclusionThis assay can detect the presence of KRAS hotspot mutations in clinical circulating tumor DNA samples. The assay has a potential to be used in early diagnosis of colorectal cancer as well as other types of cancer.
Parallel hierarchical decomposition of finite element method with block diagonal symmetric Gauss‐Seidel preconditioner for solving 3D problems with over ten billion unknowns
Authors: Liu Rui‐Qing , Yang Ming‐Lin , Wu Bi‐Yi , Sheng Xin‐Qing 
Published: March 2020

AbstractWe present in this paper an efficient parallelization approach of the finite element domain decomposition method (FEM‐DDM) for solving large‐scale 3D scattering problems with over ten billion unknowns. In this parallel FEM‐DDM, the whole solution domain is decomposed in a two‐level hierarchical way to minimize the inter process communication. A communication‐avoided block diagonal symmetric Gauss‐Seidel (BD‐SGS) preconditioner is specially designed to accelerate the iterative solution of the interface problem from FEM‐DDM and reduce the CPU time, as well as the peak memory. Besides, a communication strategy is carefully designed to make computation and communication overlapped via nonblocking sending and receiving to further improve the parallel scalability. Numerical examples are presented to demonstrate the accuracy, scalability, and capability of the proposed parallel FEM‐DDM algorithm. The solutions of scattering by a practical aircraft model with a three‐layer antenna radome on its nose section is presented, which are discretized with more than ten billion unknowns. To the best of our knowledge, this is the largest number of unknowns solved by parallel FEM‐DDM in computational electromagnetics to date, for this type of simulation.
Fasciculations demonstrate daytime consistency in amyotrophic lateral sclerosis
Authors: Bashford James , Masood Urooba , Wickham Aidan , Iniesta Raquel , Drakakis Emmanuel , Boutelle Martyn , Mills Kerry , Shaw Chris 
Published: March 2020

AbstractIntroductionFasciculations represent early neuronal hyperexcitability in amyotrophic lateral sclerosis (ALS). To aid calibration as a disease biomarker, we set out to characterize the daytime variability of fasciculation firing.MethodsFasciculation awareness scores were compiled from 19 ALS patients. In addition, 10 ALS patients prospectively underwent high‐density surface electromyographic (HDSEMG) recordings from biceps and gastrocnemius at three time‐points during a single day.ResultsDaytime fasciculation awareness scores were low (mean: 0.28 muscle groups), demonstrating significant variability (coefficient of variation: 303%). Biceps HDSEMG recordings were highly consistent for fasciculation potential frequency (intraclass correlation coefficient [ICC] = 95%, n = 19) and the interquartile range of fasciculation potential amplitude (ICC = 95%, n = 19). These parameters exhibited robustness to observed fluctuations in data quality parameters. Gastrocnemius demonstrated more modest levels of consistency overall (44% to 62%, n = 20).DiscussionThere was remarkable daytime consistency of fasciculation firing in the biceps of ALS patients, despite sparse and intermittent awareness among patients’ accounts.
Reibungsminderer aus dem Meer
Authors: Koch Thomas , Gläbe Ralf , Saka Yvonne , Nentwig Nina , Filser Juliane , Siol Antje , Köser Jan , Thoeming Jorg , Mesing Shannon , Larek Roland , Mannott Insa , Gavalás‐Olea Antonio , Lang Imke 
Published: March 2020

AbstractSchmierstoffe für die Metallverarbeitung enthalten in der Regel Additive auf Mineralölbasis. Eine alternative Rohstoffquelle sind Mikroalgen. Denn sie produzieren Substanzen, die in ihrer Wirkung den konventionellen Zusatzstoffen ähneln.
Silikonchemie: Tröpfchen für Tröpfchen
Authors: Liesener Florian , Seitz Vera 
Published: March 2020

AbstractEin neues 3‐D‐Druckverfahren liefert komplex strukturierte Silikonelastomerartikel – vom Prototyp bis zu Kleinserien. Chemisch entsprechen die gedruckten Formteile spritzgegossenen Produkten. Beispiele sind anatomische Organmodelle und Bauteile von Robotergreifern.
Batterien: Ölbasierte Binder statt Polyvinylchlorid
Authors: Jeske Helene , Kandula Maja W. 
Published: March 2020

AbstractFür die Elektrodenbeschichtung bei Lithiumionenakkus lässt sich auf nachwachsende Rohstoffe zurückgreifen. Damit sind handelsübliche halogenbasierte Bindersysteme zu ersetzen und neue ökologisch sowie ökonomisch zu produzieren.
Rohstoff für eine neue Chemie
Authors: Offermanns Heribert , Retzlaff Frank 
Published: March 2020

AbstractDie Weltgeltung der deutschen Chemie beruht auf den Firmengründungen des 19. Jahrhunderts. Holz‐ und Teerchemie bildeten die Rohstoffbasis vor dem Erdölzeitalter. Der typische und wichtigste Chemierohstoff der damaligen Zeit war Steinkohlenteer.
Michael Groß auf der Suche nach dem verlorenen Sinn
Authors: Groß Michael 
Published: March 2020

AbstractVor 20 Jahren, im April 2000, erschien die erste meiner inzwischen zahllosen Glossen unter dem Rubriktitel „Ausgeforscht”. Erlauben Sie mir daher einen Blick zurück im Spaß, damit ich die wichtigen Fragen klären kann: Erstens, wie das alles begann, und zweitens, was die absurdesten Blüten der Wissenschaft waren, die ich in den letzten zwei Jahrzehnten durch den Kakao gezogen habe.
The multiplicity of challenges faced by South African borders: A case of Limpopo Province
Authors: Mamokhere John , Chauke Khensani R. 
Published: March 2020

AbstractContinently, African countries are gradually facing overwhelming tasks of managing their borders in ways that safeguard their national sovereignty, ensures that they are bridges rather than barriers for cross‐border cooperation and regional integration, prevents illegal entries, xenophobic attack and exiting of people and goods while allowing natural movement of goods and people. In this manner, South Africa and other African countries are confronted with different challenges, which impact negatively on the economy and political arena. Therefore, the article aimed at examining the multiplicity of challenges faced by South African borders with specific reference to Limpopo Province. The article has determined the number of aggravating factors towards porous borders which contribute to the multiplicity of challenges, inter alia;an increase in corruption, porous borderlines and weak management systems. A desktop research approach was applied to collects historical materials to validate the arguments that African countries are faced with an epidemic xenophobic attack due to poor maintenance and control of national borders and security system. As a result, the article recommends that the government ought to intensify the visibility of South African Police Services on the borders to help curb crimes and illegal immigrants. The article also recommends effective outsourcing of certain government functions to the private sector, effective use of technology for detections of risks and deployment of skilled, experienced and trustworthy or ethical officials. In conclusion, this article outlines some of the solutions that may be applied to address the porous borders management challenges experienced at the South African borders.
Liver metastasis at diagnosis in children with nephroblastoma enrolled in SIOP2001 protocol: A French multicentric study
Authors: Liné Antoine , Sudour‐Bonnange Hélène , Languillat‐Fouquet Virginie , Brisse Hervé , Irtan Sabine , Verschuur Arnauld , Sarnacki Sabine , Thébaud Estelle , Coulomb‐L'Hermine Aurore , Notz‐Carrère Anne , Michon Jean , Tabone Marie‐Dominique , Boulanger Cécile , Pellier Isabelle , Freycon Claire , Audry Georges , Dijoud Frédérique , Morelle Magali , Bergeron Christophe , Pasqualini Claudia 
Published: March 2020

AbstractBackgroundLiver metastases are rare in children with Wilms tumor (WT), and their impact on the outcome is unclear.Patients and methodsThe French cohort of patients with WT presenting liver metastases at diagnosis and enrolled in the International Society of Pediatric Oncology (SIOP) 2001 study was reviewed.ResultsFrom 2002 to 2012, 906 French patients were enrolled in the SIOP2001 trial. Among them, 131 (14%) presented with stage IV WT and 18 (1.9%) had liver metastases at diagnosis. Isolated liver metastases were displayed in four of them. After preoperative chemotherapy, persistent liver disease was reported in 14/18 patients, and 13 of them underwent metastasectomy after nephrectomy. In resected liver lesions, the same histology of the primary tumor was reported for three patients, blastemal cells without anaplasia were identified in one patient with DA‐WT, and post‐chemotherapy necrosis/fibrosis was identified for the other 10 patients. For the four patients who had liver and lung surgery, both sites had nonviable cells with post‐chemotherapy necrosis/fibrosis. Six patients had hepatic radiotherapy. Sixteen patients achieved primary complete remission and were alive at the last follow‐up (median follow‐up: 6.4 years). The only two deceased patients presented diffuse anaplasia histology. The five‐year EFS and OS were 83% (60%‐94%) and 88% (66%‐97%), respectively.ConclusionLiver involvement does not appear to be an adverse prognostic factor in metastatic WT. The role of hepatic surgery and radiotherapy remains unclear, and should be carefully considered in case of persistent liver metastases, according to histology and radiological response to other metastatic sites.
Construct validity of Minnesota Multiphasic Personality Inventory‐2‐Restructured Form scale scores in correctional settings
Authors: Tylicki Jessica L. , Phillips Tasha R. , Ben‐Porath Yossef S. , Sellbom Martin 
Published: March 2020

AbstractLimited research has examined the link between Minnesota Multiphasic Personality Inventory‐2‐Restructured Form (MMPI‐2‐RF) scales and contemporary personality and psychopathology models within correctional settings. This study focused on establishing construct validity of the MMPI‐2‐RF in offender samples from a broad personality framework. Two samples of incarcerated men and women completed a battery of broadband personality measures and narrowband measures that capture conceptually related constructs. To examine how MMPI‐2‐RF scale scores and criterion measures converged in a conjoint latent structure, we conducted a series of exploratory structural equation modelling analyses, which revealed factors similar to those of extant hierarchical personality models. At the broadband level, four factors (Positive Activation, Negative Affectivity, Inhibition and Agreeableness) were observed, whereas narrowband criteria yielded five factors (Behavioural Approach System, Disinhibition/Externalizing, Danger/Thrill Seeking, Self‐Assurance/Boldness, and Unemotionality/Coldheartedness). MMPI‐2‐RF scale scores converged with the personality/psychopathology models in a theoretically expected manner. Limitations and directions for future research are discussed. © 2020 John Wiley & Sons, Ltd.
A potential alternative to traditional antibiotics in aquaculture: Yeast glycoprotein exhibits antimicrobial effect in vivo and in vitro on Aeromonas caviae isolated from Carassius auratus gibelio
Authors: Wu Ronghua , Shen Junyu , Tian Dandan , Yu Jiaqian , He Tao , Yi Jianhua , Li Yun 
Published: March 2020

AbstractIn aquaculture, antibiotics are commonly used to provide protection against pathogens; however, this practice has become controversial due to increased occurrences of microbial resistance, and alternatives are needed. This study aimed to investigate the antimicrobial activity of yeast glycoprotein (YG) against Aeromonas caviae. Pathogens were isolated from liver of diseased Carassius auratus gibelio. Based on morphological and biochemical analysis, together with 16S rRNA gene sequencing, the isolated strains were identified as A. caviae and concluded as clones of a single strain and named L2. Further pathogenicity analysis revealed that A. caviae possessed β‐haemolysis, and its median lethal dose for C. gibelio was 1.33 × 106 CFU/ml. Hepatic adenylate kinase and pyruvate kinase activities of C. gibelio were inhibited post–A. caviae infection. Antimicrobial drug test suggested that A. caviae was a multidrug‐resistant organism but could be inhibited by YG in vitro. Minimum inhibitory and bactericidal concentration of YG was 83.3 mg/ml and 166.7 mg/ml, respectively. Microbiota sequencing results showed that YG supplement could obviously decrease the relative abundance of Aeromonas and increase the microbial diversity. Our study revealed that A. caviae from C. gibelio was a multidrug‐resistant bacteria strain, and could be significantly inhibited by YG in vivo and in vitro, thus providing important insights into ecological control and pathogenesis of A. caviae in aquaculture.
Dark matter clusters and time correlations in direct detection experiments
Authors: Nussinov Shmuel , Zhang Yongchao 
Published: March 2020

Abstract
Assuming that dark matter (DM) efficiently clusters on various scales we analyse the possible impact on direct DM searches. For certain sizes and densities of DM clusters, mutual detector-cluster encounters may occur only once a year or every several years leading to the apparent failure of individual experiments searching for DM to discover it. If, however, encounters with Earth size and up to 104 times bigger clusters occur about once a year, then finding time correlations between events in different underground detectors can lead to DM discovery.
Entwicklung der Antibiotikaverordnungen im ambulanten pädiatrischen Sektor in Bielefeld 2015–2018
Authors: Bornemann Reinhard , Tillmann Roland 
Published: March 2020

Zusammenfassung
Hintergrund
Bei der Eindämmung bakterieller Resistenzen hat der rationale Einsatz von Antibiotika (Antibiotic Stewardship, ABS) einen hohen Stellenwert. Zur zielgerichteten Allokation von ABS-Maßnahmen ist eine tiefergehende Analyse der Antibiotikaverordnungen erforderlich. Im aus der ambulanten Pädiatrie hervorgehenden ABS-Projekt „AnTiB“ wurde eine Methodik zur lokalen Verordnungsanalyse entwickelt und umgesetzt.

Methodik
In einer Querschnittsstudie wurden die an die KVWL übermittelten Apothekenabrechnungsdaten der ambulant tätigen Bielefelder Pädiaterinnen und Pädiater der Jahre 2015–2018 ausgewertet. Einbezogen wurden alle Kinder und Jugendlichen bis 18 Jahre.

Ergebnisse
Im Studienzeitraum wurden von 28 PädiaterInnen insgesamt 28.677 Antibiotikaverordnungen für 20.868 individuelle Patienten eingelöst. Der Altersmedian betrug 5,0 Jahre (25- bzw. 75-Perzentile 2,6 bzw. 8,8 Jahre), Mädchen und Jungen nahezu 1:1 verteilt. 40 % der Verordnungen entfielen auf die Altersgruppe 2 bis <6 Jahre. Die Verordnungen waren im zeitlichen Ablauf sehr unterschiedlich verteilt. Es zeigte sich eine hohe Varianz der Verordnungsmuster einzelner Ärztinnen und Ärzte sowohl auf lokaler Ebene als auch im regionalen Vergleich innerhalb von Westfalen-Lippe.

Diskussion
Die erprobte Methodik einer differenzierten lokalen Betrachtung des Antibiotikaeinsatzes von ambulant tätigen Pädiatern lässt sich auch auf andere Fachgruppen übertragen und kann mit dazu beitragen, die Datengrundlage für flächendeckende, aber fokussierte ABS-Ansätze im ambulanten Sektor zu generieren. Die Ursachen für das individuell recht variable Verordnungsverhalten sind vielgestaltig, lokale „Verordnungskulturen“ dürften jedoch eine relevante Rolle spielen. Diese Kulturen gilt es, gezielt zu identifizieren und im Sinne von ABS zu modifizieren.
State-of-the-art imaging for diagnosis of metastatic bone disease
Authors: Isaac Amanda , Dalili Danoob , Dalili Daniel , Weber Marc-André 
Published: March 2020

AbstractMetastatic bone disease (MBD) is common—it is detected in up to 65–75% of patients with breast or prostate cancer, in over 35% of patients with lung cancer; and almost all patients with symptomatic multiple myeloma have focal lesions or a diffuse bone marrow infiltration. Metastatic bone disease can cause a variety of symptoms and is often associated with a poorer prognosis, with high social and health-care costs. Population-based cohort studies confirm significantly increased health-care utilization costs in patients presenting with cancer with MBD compared with those without MBD. The prolonged survival of patients with bone metastasis thanks to advances in therapy presents an opportunity for better treatments for this patient cohort. Early and accurate diagnosis of bone metastases is therefore crucial. The patterns and presentation of MBD are quite heterogeneous and necessitate good knowledge of the possibilities and limitations of each imaging modality. Here, we review the state-of-the-art imaging techniques, assess the need for evidence-based and cost-effective patient care pathways, and advocate multidisciplinary management based on collaborations between orthopedic surgeons, pathologists, oncologists, radiotherapists, and radiologists aimed at improving patient outcomes. Radiologists play a key role in this multidisciplinary approach to decision-making through correlating the tumor entity, the tumor biology, the impact on the surrounding tissues and progression, as well as the overall condition of the patient. This approach helps to choose the best patient-tailored imaging plan advocating a “choose wisely” strategy throughout the initial diagnosis, minimally invasive treatment procedures, as well as follow-up care plans.
Longitudinal mouse-PET imaging: a reliable method for estimating binding parameters without a reference region or blood sampling
Authors: Wimberley Catriona , Nguyen Duc Loc , Truillet Charles , Peyronneau Marie-Anne , Gulhan Zuhal , Tonietto Matteo , Boumezbeur Fawzi , Boisgard Raphael , Chalon Sylvie , Bouilleret Viviane , Buvat Irène 
Published: March 2020

Abstract
Longitudinal mouse PET imaging is becoming increasingly popular due to the large number of transgenic and disease models available but faces challenges. These challenges are related to the small size of the mouse brain and the limited spatial resolution of microPET scanners, along with the small blood volume making arterial blood sampling challenging and impossible for longitudinal studies. The ability to extract an input function directly from the image would be useful for quantification in longitudinal small animal studies where there is no true reference region available such as TSPO imaging.

Methods
Using dynamic, whole-body 18F-DPA-714 PET scans (60 min) in a mouse model of hippocampal sclerosis, we applied a factor analysis (FA) approach to extract an image-derived input function (IDIF). This mouse-specific IDIF was then used for 4D-resolution recovery and denoising (4D-RRD) that outputs a dynamic image with better spatial resolution and noise properties, and a map of the total volume of distribution (VT) was obtained using a basis function approach in a total of 9 mice with 4 longitudinal PET scans each. We also calculated percent injected dose (%ID) with and without 4D-RRD. The VT and %ID parameters were compared to quantified ex vivo autoradiography using regional correlations of the specific binding from autoradiography against VT and %ID parameters.

Results
The peaks of the IDIFs were strongly correlated with the injected dose (Pearson R = 0.79). The regional correlations between the %ID estimates and autoradiography were R = 0.53 without 4D-RRD and 0.72 with 4D-RRD over all mice and scans. The regional correlations between the VT estimates and autoradiography were R = 0.66 without 4D-RRD and 0.79 with application of 4D-RRD over all mice and scans.

Conclusion
We present a FA approach for IDIF extraction which is robust, reproducible and can be used in quantification methods for resolution recovery, denoising and parameter estimation. We demonstrated that the proposed quantification method yields parameter estimates closer to ex vivo measurements than semi-quantitative methods such as %ID and is immune to tracer binding in tissue unlike reference tissue methods. This approach allows for accurate quantification in longitudinal PET studies in mice while avoiding repeated blood sampling.
Ausgeprägter Wessely-Immunring bei Keratitis – ein Chamäleon
Authors: Weinstein Isabel , Fries Fabian N. , Szentmáry Nóra , Seitz Berthold , Daas Loay 
Published: March 2020

ZusammenfassungEin Wessely-Immunring kann bei verschiedenen kornealen Infektionen sowie bei nichtinfektiöser Ätiologie auftreten und differenzialdiagnostisch wegweisend, aber auch irreführend sein. Eine definitive Diagnosestellung kann nur in Gesamtschau der klinischen und mikrobiologischen Befunde erfolgen. Differenzialdiagnostische Überlegungen und Therapiestrategien werden im Kontext der Kasuistik eines 31 Jahre alten Kontaktlinsenträgers mit diffuser Endotheldekompensation bei fokalem mittelperipherem Infiltrat mit Wessely-Immunring exemplarisch erörtert und kritisch reflektiert.