bluuebunny/crossref_metadata_2025_split huggingface dataset:
Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−
Authors: Xu Yuangang , Wang Pengcheng , Lin Qiuhan , Lu Ming 
Published: September 2020

AbstractDensity functional theory (DFT) methods with B3LYP/6‐311++g(d,p) level of theory were employed to study two poly‐nitrogen salts N5+N3− and N5+N5−. The optimized geometries and thermochemical parameters, frontier molecular orbitals, molecular electrostatic potential, and predicted infrared (IR) spectra were calculated for inspecting the molecular stabilities, electronic structures, and chemical reactivity. The energetic properties including densities, solid state heats of formation, heats of detonation, detonation velocities, and detonation pressures of N5+N3− and N5+N5− were also calculated. Results show that the planar N5+N3− and N5+N5− have higher heats of formation (>1000 kJ mol−1) than that of HMX (116.1 kJ mol−1) and CL‐20 (365.4 kJ mol−1). The detonation velocity of N5+N3− is 9.29 km s−1, which is comparable with HMX (9.22 km s−1). Especially, N5+N5− has a higher detonation velocity (10.21 km s−1) than HMX and CL‐20, which means it could be an excellent high‐energy‐density material (HEDM). However, they have a very small energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), which predicts that they have poor stabilities.
DynaMut2: Assessing changes in stability and flexibility upon single and multiple point missense mutations
Authors: Rodrigues Carlos H.M. , Pires Douglas E.V. , Ascher David B. 
Published: September 2020

AbstractPredicting the effect of missense variations on protein stability and dynamics is important for understanding their role in diseases, and the link between protein structure and function. Approaches to estimate these changes have been proposed, but most only consider single‐point missense variants and a static state of the protein, with those that incorporate dynamics are computationally expensive. Here we present DynaMut2, a web server that combines Normal Mode Analysis (NMA) methods to capture protein motion and our graph‐based signatures to represent the wildtype environment to investigate the effects of single and multiple point mutations on protein stability and dynamics. DynaMut2 was able to accurately predict the effects of missense mutations on protein stability, achieving Pearson's correlation of up to 0.72 (RMSE: 1.02 kcal/mol) on a single point and 0.64 (RMSE: 1.80 kcal/mol) on multiple‐point missense mutations across 10‐fold cross‐validation and independent blind tests. For single‐point mutations, DynaMut2 achieved comparable performance with other methods when predicting variations in Gibbs Free Energy (ΔΔG) and in melting temperature (ΔTm). We anticipate our tool to be a valuable suite for the study of protein flexibility analysis and the study of the role of variants in disease. DynaMut2 is freely available as a web server and API at http://biosig.unimelb.edu.au/dynamut2.
PeptiDesCalculator: Software for computation of peptide descriptors. Definition, implementation and case studies for 9 bioactivity endpoints
Authors: Barigye Stephen J. , Gómez‐Ganau Sergi , Serrano‐Candelas Eva , Gozalbes Rafael 
Published: September 2020

AbstractWe present a novel Java‐based program denominated PeptiDesCalculator for computing peptide descriptors. These descriptors include: redefinitions of known protein parameters to suite the peptide domain, generalization schemes for the global descriptions of peptide characteristics, as well as empirical descriptors based on experimental evidence on peptide stability and interaction propensity. The PeptiDesCalculator software provides a user‐friendly Graphical User Interface (GUI) and is parallelized to maximize the use of computational resources available in current work stations. The PeptiDesCalculator indices are employed in modeling 8 peptide bioactivity endpoints demonstrating satisfactory behavior. Moreover, we compare the performance of a support vector machine (SVM) classifier built using 15 PeptiDesCalculator indices with that of a recently reported deep neural network (DNN) antimicrobial activity classifier, demonstrating comparable test set performance notwithstanding the remarkably lower degree of freedom for the former. This software will facilitate the development of in silico models for the prediction of peptide properties.
Diabetes medication regimens and patient clinical characteristics in the national patient‐centered clinical research network, PCORnet
Authors: Bachmann Katherine N. , Roumie Christianne L. , Wiese Andrew D. , Grijalva Carlos G. , Buse John B. , Bradford Robert , Zalimeni Emily O. , Knoepp Patricia , Dard Sofia , Morris Heather L. , Donahoo William T. , Fanous Nada , Fonseca Vivian , Katalenich Bonnie , Choi Sujung , Louzao Darcy , O’Brien Emily , Cook Megan M. , Rothman Russell L. , Chakkalakal Rosette J. 
Published: September 2020

AbstractWe used electronic medical record (EMR) data in the National Patient‐Centered Clinical Research Network (PCORnet) to characterize “real‐world” prescription patterns of Type 2 diabetes (T2D) medications. We identified a retrospective cohort of 613,203 adult patients with T2D from 33 datamarts (median patient number: 12,711) from 2012 through 2017 using a validated computable phenotype. We characterized outpatient T2D prescriptions for each patient in the 90 days before and after cohort entry, as well as demographics, comorbidities, non‐T2D prescriptions, and clinical and laboratory variables in the 730 days prior to cohort entry. Approximately half of the individuals in the cohort were females and 20% Black. Hypertension (60.3%) and hyperlipidemia (50.5%) were highly prevalent. Most patients were prescribed either a single T2D drug class (42.2%) or had no evidence of a T2D prescription in the EMR (42.4%). A smaller percentage was prescribed multiple T2D drug types (15.4%). Among patients prescribed a single T2D drug type, metformin was the most common (42.6%), followed by insulin (18.2%) and sulfonylureas (13.9%). Newer classes represented approximately 13% of single T2D drug type prescriptions (dipeptidyl peptidase‐4 inhibitors [6.6%], glucagon‐like peptide‐1 receptor agonists [2.5%], thiazolidinediones [2.0%], and sodium‐glucose cotransporter‐2 inhibitors [1.6%]). Among patients prescribed multiple T2D drug types, the most common combination was metformin and sulfonylureas (63.5%). Metformin‐based regimens were highly prevalent in PCORnet's T2D population, whereas newer agents were prescribed less frequently. PCORnet is a novel source for the potential conduct of observational studies among patients with T2D.
Dynamic output feedback sliding mode control for Markovian jump systems under stochastic communication protocol and its application
Authors: Cao Zhiru , Niu Yugang , Reza Karimi Hamid 
Published: September 2020

SummaryThis article investigates the dynamic output feedback control problem for a class of networked Markovian jump systems via sliding mode control method. The stochastic communication protocol schedules the communication between sensors and the controller, by which only one sensor node can access the network at one instant. First, a compensator at the controller side is utilized to yield the available measurement signals composed of the current measurement output transmitted by the selected sensor node and the past measurement output from other sensor nodes. A joint Markovian chain incorporating the Markovian chains of the system as well as the stochastic communication protocol is introduced to model the Markovian jump system subject to the stochastic communication protocol. And then, the dynamic output feedback sliding mode controller is designed and the stochastic stability is analyzed. Moreover, a feasible solving algorithm is provided via a projection technique. Finally, the proposed control scheme is verified via an electrical motor model.
A highly pneumatic middle Cretaceous theropod from the British Lower Greensand
Authors: Barker Chris T. , Naish Darren , Clarkin Claire E. , Farrell Paul , Hullmann Gabriel , Lockyer James , Schneider Philipp , Ward Robin K. C. , Gostling Neil J. 
Published: September 2020

AbstractA series of axial elements from the Aptian Ferruginous Sands Formation of the Lower Greensand Group, discovered on the foreshore near Knock Cliff on the Isle of Wight, UK are (bar some isolated teeth and fragmentary postcranial material from the Cenomanian Cambridge Greensand) the youngest non‐avian theropod remains reported from the British Mesozoic. These specimens have the potential to shed light on a poorly known section of the European dinosaur record. Consistency in size, appearance and adhering matrix indicates that the vertebrae belong to the same individual. This was a mid‐sized tetanuran, the presence of several diagnostic characters indicating that it should be recognized as a new taxon, herein named Vectaerovenator inopinatus. The cervical and dorsal vertebrae are camerate and highly pneumatic. Tetanuran features include opisthocoelous cervicals and pneumatic foramina located within fossae; however, assigning this specimen to a specific clade is problematic. Within Tetanurae, Vectaerovenator possesses axial structures and homoplastic features seen in megalosauroids, carcharodontosaurians and certain coelurosaurs. Not only is Vectaerovenator one of the UK's youngest non‐bird dinosaurs, and one of few valid British Greensand taxa, it is also the first diagnosable theropod taxon to be named from Aptian deposits of Europe.
Economic Choice Revisited: Lessons from Pre-modern Thinkers
Authors: Wincewicz-Price Agnieszka 
Published: September 2020

AbstractThis paper explains why economics needs a better understanding of human moral agency. It argues that more thorough conceptualisation of economic choice as human choice exposes what is missing in the neoclassical account of the economic agent. The view of human agency presented here is derived from Aristotle, Thomas Aquinas and Adam Smith. It is a view rooted in the virtue ethics tradition, one that highlights the concept and value of practical reason for agency.
Between Individual and Collective Rationality
Authors: Horodecka Anna , Vozna Liudmyla 
Published: September 2020

AbstractThe paper raises the question of irreducibility of collective rationality to individual rationality. The irreducibility of collective rationality to individual rationality is explained by the phenomenon of complexity and complex character of human nature. Taking the complexity theory approach to the analysis of institutions, it discusses the question of dependency of individual rationality on collective rationality. It is asserted that collective rationality emerges not merely from the human capacity for rational reasoning but from a variety of other human capabilities which influence the formation and functioning of socioeconomic institutions. Institutions, in turn, are understood here to be a specific embodiment of collective rationality.
Resummation of non-global logarithms in cross sections with massive particles
Authors: Balsiger Marcel , Becher Thomas , Ferroglia Andrea 
Published: September 2020

Abstract
A factorization formalism for jet processes involving massive colored particles such as the top quark is developed, extending earlier results for the massless case. The factorization of soft emissions from the underlying hard process is implemented in an effective field theory framework, which forms the basis for the resummation of large logarithms. The renormalization group evolution giving rise to non-global logarithms is implemented into a parton shower code in the large-Nc limit. After a comparison of the massive and massless radiation patterns, the cross section for $$ t\overline{t} $$
t

t
¯

production with a veto on additional central jet activity is computed, taking into account radiation both from the production and the decay of the top quarks. The resummation of the leading logarithms leads to an improved description of ATLAS measurements at $$ \sqrt{s} $$

s

= 7 TeV.
The Z5 model of two-component dark matter
Authors: Bélanger Geneviève , Pukhov Alexander , Yaguna Carlos E. , Zapata Óscar 
Published: September 2020

Abstract
Scenarios for multi-component scalar dark matter based on a single ZN (N ≥ 4) symmetry are simple and well-motivated. In this paper we investigate, for the first time, the phenomenology of the Z5 model for two-component dark matter. This model, which can be seen as an extension of the well-known singlet scalar model, features two complex scalar fields — the dark matter particles — that are Standard Model singlets but have different charges under a Z5 symmetry. The interactions allowed by the Z5 give rise to novel processes between the dark matter particles that affect their relic densities and their detection prospects, which we study in detail. The key parameters of the model are identified and its viable regions are characterized by means of random scans. We show that, unlike the singlet scalar model, dark matter masses below the TeV are still compatible with present data. Even though the dark matter density turns out to be dominated by the lighter component, we find that current and future direct detection experiments may be sensitive to signals from both dark matter particles.
Anamnese und klinische Untersuchung in der Notfall- und Intensivmedizin
Authors: Steinkellner C. , Schlömmer C. , Dünser M. 
Published: September 2020

ZusammenfassungDie Anamnese und die klinische Untersuchung stellen das traditionelle Grundwerkzeug der ärztlichen Tätigkeit bei der Diagnosefindung dar. Sowohl Anamnese als auch klinische Untersuchung haben in der modernen Notfall- und Intensivmedizin zu Unrecht an praktischem Stellenwert verloren. Bei der Diagnosefindung des akut oder kritisch kranken Patienten müssen die Reihenfolge, Technik und Fokussierung der Anamnese und klinischen Untersuchung an die individuelle Situation und den Zustand des Patienten angepasst werden. In diesem Artikel wird die nach wie vor zentrale Bedeutung der Anamnese und klinischen Untersuchung bei der Diagnosefindung des Notfall- und Intensivpatienten praktisch evaluiert und beleuchtet.
Einfluss der institutionellen Erfahrung auf die Ergebnisse in Hüft- und Knietotalendoprothetik
Authors: Steinbrück Arnd , Grimberg Alexander , Melsheimer Oliver , Jansson Volkmar 
Published: September 2020

Zusammenfassung
Hintergrund
Ziel des Endoprothesenregisters Deutschland (EPRD) ist die langfristige Beurteilung von Implantaten und Versorgungsformen. Jedoch zeigen sich bereits in der Frühphase Faktoren, die einen Einfluss auf die Ausfallwahrscheinlichkeit von Hüft- und Knieprothesen haben. In der vorliegenden Studie wurde der Einfluss der klinikbezogenen Fallzahlen sowie eines Wechsels des Implantatherstellers auf die Revisionsraten bei Hüfttotalendoprothese (HTEP) und Knietotalendoprothese (KTEP) analysiert.

Material und Methoden
Im Zeitraum von November 2012 bis März 2019 wurden im EPRD 164.903 zementfreie HTEP und 155.577 zementierte KTEP von 656 Krankenhäusern anhand der Studienkriterien vollständig registriert und nachverfolgt. Als Erfahrung der einzelnen Krankenhäuser wurde die Anzahl der entsprechenden Versorgungen als Surrogatparameter verwendet und in bis 250, 251–500 und über 500 Implantationen pro Jahr eingeteilt. Zusätzlich wurden Herstellerwechsel innerhalb der einzelnen Kliniken anhand der dem EPRD gemeldeten Kalenderquartalszahlen analysiert.

Ergebnisse
Die Revisionsrate bei HTEP nach 3 Jahren beträgt 3,9 % bei Krankenhäusern bis 250 Implantationen, 3,3 % bei 251–500 Versorgungen und 2,9 % bei >500 Implantationen (p < 0,0001). Bei den KTEP zeigten sich ebenfalls signifikante Unterschiede mit 3,4 %, 3,3 % bzw. 2,7 % (p < 0,0001). Auch ein Herstellerwechsel innerhalb einer Klinik zeigte einen signifikanten Anstieg der Revisionswahrscheinlichkeit (HTEP p < 0,0001; KTEP p = 0,02).

Diskussion
Die Erfahrung eines Krankenhauses mit einem endoprothetischen Eingriff hat entsprechend unserer Ergebnisse einen deutlichen Einfluss auf die kurzfristige Ausfallwahrscheinlichkeit von HTEP und KTEP. Auch ein Herstellerwechsel zeigt einen deutlichen Anstieg der Revisionsrate und sollte durch das Krankenhaus kritisch geprüft werden.
[68 Ga]Ga-Prostate-Specific Membrane Antigen PET/CT: a novel method for imaging patients with hepatocellular carcinoma
Authors: Kunikowska Jolanta , Cieślak Bartosz , Gierej Beata , Patkowski Waldemar , Kraj Leszek , Kotulski Marcin , Zieniewicz Krzysztof , Królicki Leszek 
Published: September 2020

Abstract
Purpose
Prostate-specific membrane antigen (PSMA) is not only highly expressed on the surface prostate cancer cells but is also elevated during angiogenesis in other cancer cell types, including hepatocellular carcinoma (HCC). This study aimed to evaluate the feasibility of using PET/CT imaging with [68Ga]Ga-PSMA-11 in HCC and its impact on patient management.

Methods
Fifteen patients (13 men and two women; aged 55.6 ± 18.2 years) with HCC were enrolled in this prospective, single-institution study. All patients underwent contrast-enhanced MRI/CT, [68Ga]Ga-PSMA-11 PET/CT, and histopathological verification of lesions.

Results
No radiopharmaceutical-related adverse events were noted. Visual interpretation showed increased accumulation of [68Ga]Ga-PSMA-11 in all HCC patients. The tumor-to-liver ratio (TLR) was 3.6 ± 2.1, and the maximal standardized uptake value (SUVmax) was 13.5 ± 7.1. There were no significant differences in the SUVs or TLR between newly diagnosed and recurrent patients. No statistically significant relationship was found between serum concentration of tumor markers (i.e., AFP, CA 19-9, CEA) and PET parameters. Results of the [68Ga]Ga-PSMA-11 PET/CT changed the treatment strategy in five (33%) patients. PSMA staining showed visible heterogeneity in terms of intensity and distribution: the reaction was weak and only observed in a few vessels in pseudoglandular patterns of HCC, while it was homogeneously strong, with some hot spots, in trabecular patterns of HCC.

Conclusion
[68Ga]Ga-PSMA-11 PET/CT can detect PSMA expression in vivo in patients with HCC and is useful for guiding treatment strategies. Further investigation of the clinical utility of this method in HCC is warranted.
Influence of labor on direct and indirect determinants of placental 11beta-hydroxysteroid dehydrogenase activity
Authors: Huebner Hanna , Heussner Kirsten , Ruebner Matthias , Schmid Matthias , Nadal Jennifer , Woelfle Joachim , Hartner Andrea , Menendez-Castro Carlos , Rauh Manfred , Beckmann Matthias W. , Kehl Sven , Fahlbusch Fabian B. 
Published: September 2020

Abstract
Purpose
Labor is a complex process involving multiple para-, auto- and endocrine cascades. The interaction of cortisol, corticotropin-releasing hormone (CRH) and progesterone is essential. The action of cortisol on the human feto-placental unit is regulated by 11beta-hydroxysteroid dehydrogenase type 2 (11β-HSD2/HSD11B2) that converts cortisol into inactive cortisone. The majority of studies on the assessment of placental 11β-HSD2 function determined indirect activity parameters. It remains elusive if indirect measurements correlate with enzymatic function and if these parameters are affected by potential confounders (e.g., mode of delivery). Thus, we compared determinants of indirect 11β-HSD2 tissue activity with its direct enzymatic turnover rate in placental samples from spontaneous births and cesarean (C)-sections.

Methods
Using LC–MS/MS, we determined CRH, cortisol, cortisone, progesterone and 17-hydroxy(OH)-progesterone in human term placentas (spontaneous birth vs. C-section, n = 5 each) and measured the enzymatic glucocorticoid conversion rates in placental microsomes. Expression of HSD11B1, 2 and CRH was determined via qRT-PCR in the same samples.

Results
Cortisol–cortisone ratio correlated with direct microsomal enzymatic turnover. While this observation seemed independent of sampling site, a strong influence of mode of delivery on tissue steroids was observed. The mRNA expression of HSD11B2 correlated with indirect and direct cortisol turnover rates in C-section placentas only. In contrast to C-sections, CRH, cortisol and cortisone levels were significantly increased in placental samples following spontaneous birth.

Conclusion
Labor involves a series of complex hormonal processes including activation of placental CRH and glucocorticoid metabolism. This has to be taken into account when selecting human cohorts for comparative analysis of placental steroids.
Evolution of isolated systolic hypertension with normal central blood pressure in adolescents—prospective study
Authors: Obrycki Łukasz , Feber Janusz , Brzezińska Grażyna , Litwin Mieczysław 
Published: September 2020

Abstract
Background
The clinical significance of isolated systolic hypertension with normal central blood pressure known as spurious hypertension (sHT) in adolescents and its evolution over time is not known.

Methods
The aim of this study was to analyze changes in office, ambulatory blood pressure (ABPM), central systolic blood pressure (cSBP), hemodynamic parameters, and target organ damage (TOD) over a 1-year follow-up in a group of non-obese children with sHT.

Results
Of 294 patients referred for primary hypertension, 138 patients (31 girls; 22%) had hypertension confirmed by ABPM. 48/138 (35%) patients (7 girls; 15%) were diagnosed with sHT (elevated office and ambulatory systolic BP, but normal cSBP); 43 of them (6 girls; 14%) were followed for 12 ± 3 months during non-pharmacological therapy. At baseline 7 (16%) patients had borderline values of cIMT or LVMi indicating mild TOD. After 12 months, 10/43 (3 girls; 23%) patients developed sustained HT (elevated office, ambulatory BP and cSBP), 11/43 (1 girl; 26%) maintained sHT, and 22/43 (2 girls; 51%) evolved to white coat hypertension or normotension. The cSBP values increased in 27 patients (4 girls; 63%), but the group average remained in the normal range. Prevalence of TOD did not change during observation. The multivariate regression analysis showed that the only predictor of cSBP change over time was a change in serum uric acid level.

Conclusions
In conclusion, after 1 year of non-pharmacological treatment, 23% of adolescents with sHT developed sustained hypertension, with the main predictor of cSBP change being the change in serum uric acid.