bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of allosteric signaling in DnaK and BiP using mutual information between simulated residue conformations
Authors: Schneider Markus , Antes Iris 
Published: September 2022

AbstractThe heat shock protein 70 kDa (Hsp70) chaperone system serves as a critical component of protein quality control across a wide range of prokaryotic and eukaryotic organisms. Divergent evolution and specialization to particular organelles have produced numerous Hsp70 variants which share similarities in structure and general function, but differ substantially in regulatory aspects, including conformational dynamics and activity modulation by cochaperones. The human Hsp70 variant BiP (also known as GRP78 or HSPA5) is of therapeutic interest in the context of cancer, neurodegenerative diseases, and viral infection, including for treatment of the pandemic virus SARS‐CoV‐2. Due to the complex conformational rearrangements and high sequential variance within the Hsp70 protein family, it is in many cases poorly understood which amino acid mutations are responsible for biochemical differences between protein variants. In this study, we predicted residues associated with conformational regulation of human BiP and Escherichia coli DnaK. Based on protein structure networks obtained from molecular dynamics simulations, we analyzed the shared information between interaction timelines to highlight residue positions with strong conformational coupling to their environment. Our predictions, which focus on the binding processes of the chaperone's substrate and cochaperones, indicate residues filling potential signaling roles specific to either DnaK or BiP. By combining predictions of individual residues into conformationally coupled chains connecting ligand binding sites, we predict a BiP specific secondary signaling pathway associated with substrate binding. Our study sheds light on mechanistic differences in signaling and regulation between Hsp70 variants, which provide insights relevant to therapeutic applications of these proteins.
A small‐group activity to enhance learning of cardiovascular drugs for health science students
Authors: Brandl Katharina , Schneid Stephen , Laiken Nora 
Published: September 2022

AbstractThis small‐group activity provides two cases in cardiovascular pharmacology to engage students in a medical or other health professions curriculum. The goal of this activity is to apply students' basic knowledge of physiology and pharmacology to clinical case scenarios. Students were provided with the cases 1 week in advance and were encouraged to use their lecture notes and/or other references of their choosing to answer as many of the questions as possible and prepare to discuss the answers with their classmates at the session. Facilitators were provided with detailed notes and a video that explain the answers and provide suggestions for engaging and challenging the students. For the 2021 academic year, 201 students (139 first‐year medical students and 62 second‐year pharmacy students) at UC San Diego participated in the small‐group activity. Eighteen facilitators were recruited to lead this 110‐min session. Students' performance was assessed on the final exam of their integrated cardiovascular physiology‐pharmacology course. Students achieved 84% (SD 17.54) on questions related to the small‐group session compared to 78% (SD 15.60) on other cardiovascular pharmacology questions not related to the activity. Student perceptions of the facilitators leading the small‐group activity were very positive (average of 4.7 on a 5‐point Likert Scale). Using this approach, we demonstrate that a small‐group activity with clinical scenarios helps students master the pharmacology content related to cardiovascular drugs. The small‐group activity included constructed response questions to foster conceptual understanding.
A Metal/Solvent/Additive Free Compliant Route to Ullmann‐Type C−N Coupling using Ionic Liquid Entangled Porphyrin Heterogeneous Photocatalyst
Authors: Barange Shital Haribhau , Bhagat Pundlik Rambhau 
Published: September 2022

AbstractN‐Substituted pyrrole derivatives have been attracted as a prime source of biologically active compounds as therapeutic agents including antimicrobial, analgesic, and familiar antiproliferative agents in cancer treatment. Several metal‐free reports have been documented for photocatalytic C−C/C−N bond formation to facilitate the synthesis of intermediates in pharmaceutical industries. In this protocol, we develop the scope of such methods, creating a green approach to achieve Ullmann‐type C−N coupling. Particularly, we reveal a metal/solvent/additive‐free route, for the synthesis of N‐substituted pyrroles using novel Brønsted acid‐functionalized porphyrin grafted on 1,2,4‐triazole‐based ionic liquid (BAFPcTzIL) comprising donor‐acceptor moiety. This new stable photocatalyst was confirmed by FT‐IR,1HNMR, UV‐Vis spectra to know Hammett acidity and energy bandgap by DR spectra. The optimized protocol was used significantly for reactions of morpholine, indole, pyrazole, imidazole, and benzimidazole with various inactivated aryl halides with good to excellent yields, under irradiations of 5 W LED in a homemade photocatalytic reactor. Moreover, the BAFPcTzIL could be readily separated by simple filtration and reused for 6 consecutive runs with admirable yield. The leaching test confirmed that porphyrin behaved like a perfect heterogeneous photocatalyst for C−N bond formation and might be attracted toward the synthesis of intermediates/scaffolds in the pharma and fine chemical industry.
Pigments, Dyes and the Restoration History of the Painted Figurines of the Tang Dynasty from the Astana Tombs Revealed by Comprehensive Chemical Analysis
Authors: Gao Yumin , Zhao Sihan , Wang Jiakun , Zhou Zhibo , Wan Jie , Yang Jie , Zhang Hui , Zhang Juan 
Published: September 2022

AbstractComprehensive micro‐analyses were conducted to identify different pigments and dyes used in painted figurines of the Tang Dynasty unearthed from Astana Tombs, located along the ancient Silk Road. Interestingly, a mixture of lazurite and indigo was first discovered on a painted figurine to create a special blue hue, demonstrating that ancient Gaochang craftsmen were already skilled in using mixed colorants. Moreover, superimposition techniques were as well applied in these painted figurines, such as hematite or cinnabar overlaid on red lead. Despite the lack of unambiguous restoration records in the last century, multiple synthetic organic colorants used for repainting the lokapala figurine were successfully identified by Raman spectroscopy and ultra‐performance liquid chromatography‐tandem mass spectrometry (UPLC‐MS/MS), which should be helpful for the retrospective documentation of the restoration history of these artworks. These investigations towards archaeological materials can provide precise historical facts about the artworks and fundamental knowledge for their conservation.
Enhanced Visible‐light Photocatalytic Dye Degradation Ability of CdS/O‐CNTs Nanocomposites
Authors: Wen Xiaorong , Feng Jiaping , Zhang Juan , Fu Hongquan , Gao Hejun , Wang Jinhua , Liao Yunwen 
Published: September 2022

AbstractThe rapid developpment of industrialization and urbanization has caused extensive environmental pollution, especially water pollution. Here, a bud‐like shaped CdS (cadmium sulfide), with O‐CNTs (oxidized multiwalled carbon nanotubes) homogeneously embedde (BCO), were synthesized by a facile hydrothermal process. The surface properties of the composites and the photocatalytic performances were studied systematically. The photocatalytic degrading anionic dye Methyl orange (MO) and cationic dye Rhodamine B (RhB) under visible light (λ≥420 nm) unveiled that BCO nanocomposites exhibited much better photocatalytic decolorization activity than bud‐like shaped CdS. Due to the delaying time of electron recombination to the hole and the participation of holes (h+) and⋅superoxide radicals (⋅O2−) by loading O‐CNTs, BCO‐3 wt% could decolorize 98.5 % RhB in 30 min and 95.5 % MO in 90 min, implying potential applications prospect.
Self‐Assembly and Transport Behaviour of Non‐ionic Fluorinated and Alkylated Amphiphiles for Drug Delivery
Authors: Kumar Anoop , Krishna  , Sharma Antara , Dhankhar Jyoti , Syeda Saima , Shrivastava Anju , Sharma Sunil K. 
Published: September 2022

AbstractA newer series of AB2 typed non‐ionic amphiphiles have been synthesized using p‐hydroxybenzoate as a central core, which is further functionalized with two hydrophilic units, i. e. D‐lactose/poly(glycerol) dendron [G2.0]/monomethoxy poly(ethyleneglycol) and a hydrophobic alkyl/fluoroalkyl moiety. The aggregation behaviour of the synthesised amphiphiles in aqueous medium was studied using fluorescence spectroscopy, dynamic light scattering (DLS) and transmission electron microscopy (TEM) and were found to form nano‐sized aggregates. The potential of these amphiphiles to act as nanocarrier was studied using model hydrophobic probe Nile red and nimodipine by recording their UV‐visible and fluorescence spectroscopic data. For comparison purpose, analogous AB type amphiphiles were also synthesized and their transport ability analysed. A study of cell viability in HeLa cells revealed that all synthesized amphiphiles are well tolerated at the concentrations studied. The immobilized hydrolase Novozym‐435 was used to release the encapsulated dye from the inner hydrophobic core of micellar structures of synthesized amphiphiles in vitro.
Verallgemeinerte Berechnungsmethode für in Beton eingespannte Stahlprofile – Einspanntiefen, Tragfähigkeitsnachweise und Bemessungshilfen
Authors: Kindmann Rolf , Kraus Matthias , Laumann Jörg , Vette Jan 
Published: September 2022

AbstractStützen und Träger aus Stahlprofilen können in Fundamente oder Wände aus Stahlbeton einbetoniert werden. Diese Anschlüsse wirken in der Regel wie Einspannungen, die eine ausreichende Einspanntiefe erfordern. Im Folgenden wird eine verallgemeinerte Berechnungsmethode für in Stahlbetonkonstruktionen eingespannte Stahlprofile aus gewalzten I‐Profilen, geschweißten I‐Profilen, runden Hohlprofilen, eckigen Hohlprofilen und einzelligen Kastenquerschnitten vorgestellt. Für Beanspruchungen infolge einachsiger Biegung um die starke und schwache Profilachse werden der profilabhängige Ansatz der Betondruckspannungen im Einspannbereich und die Ermittlung der Einspanntiefe behandelt. Unter Berücksichtigung der Normalkraft werden an den maßgebenden Stellen Tragfähigkeitsnachweise für die Stahlprofile geführt. Als Ergänzung zu den Berechnungsformeln werden Bemessungshilfen zur Verfügung gestellt, die die Wahl der mitwirkenden Breiten und der Einspanntiefen erleichtert.
From evolutionary ecosystem simulations to computational models of human behavior
Authors: Bentley Peter J. , Lim Soo Ling 
Published: September 2022

AbstractWe have a wide breadth of computational tools available today that enable a more ethical approach to the study of human cognition and behavior. We argue that the use of computer models to study evolving ecosystems provides a rich source of inspiration, as they enable the study of complex systems that change over time. Often employing a combination of genetic algorithms and agent‐based models, these methods span theoretical approaches from games to complexification, nature‐inspired methods from studies of self‐replication to the evolution of eyes, and evolutionary ecosystems of humans, from entire economies to the effects of personalities in teamwork. The review of works provided here illustrates the power of evolutionary ecosystem simulations and how they enable new insights for researchers. They also demonstrate a novel methodology of hypothesis exploration: building a computational model that encapsulates a hypothesis of human cognition enables it to be tested under different conditions, with its predictions compared to real data to enable corroboration. Such computational models of human behavior provide us with virtual test labs in which unlimited experiments can be performed.This article is categorized under:
Computer Science and Robotics > Artificial Intelligence
Non-isometric U-dualities
Authors: Blair Chris D. A. 
Published: September 2022

Abstract
I study generalisations of U-duality transformations which do not rely on the existence of isometries. I start by providing more details of a recently proposed generalised U-duality map between solutions of type IIA supergravity of the form M7× S3, with NSNS flux, and solutions of 11-dimensional supergravity, in which the three-sphere is replaced by a four-dimensional geometry which encodes three-algebra structure constants. I then show that when M7 admits two abelian isometries, TsT deformations on the IIA side become six-vector deformations in the 11-dimensional setting. These six-vector deformations involve an action of E6(6) on both isometric and non-isometric directions. I discuss the algebraic interpretation of these deformations, and compare and contrast them with (generalised) Yang-Baxter deformations in supergravity.
Optimal design of functionally graded lattice structures using Hencky bar-grid model and topology optimization
Authors: Zhang Y. P. , Wang C. M. , Challamel N. , Xie Y. M. , Yang J. 
Published: September 2022

AbstractPresented herein is a novel design framework for obtaining the optimal design of functionally graded lattice (FGL) structures that involve using a physical discrete structural model called the Hencky bar-grid model (HBM) and topology optimization (TO). The continuous FGL structure is discretized by HBM comprising rigid bars, frictionless hinges, frictionless pulleys, elastic primary and secondary axial springs, and torsional springs. A penalty function is introduced to each of the HBM spring’s stiffnesses to model non-uniform material properties. The gradient-based TO method is applied to find the stiffest structure via minimizing the compliance or elastic strain energy by adjusting the HBM spring stiffnesses subjected to prescribed design constraints. The optimal design of FGL structures is constructed based on the optimal spring stiffnesses of the HBM. The proposed design framework is simple to implement and for obtaining optimal FGL structures as it involves a relatively small number of design variables such as the spring stiffnesses of each grid cell. As illustration of the HBM-TO method, some optimization problems of FGL structures are considered and their optimal solutions obtained. The solutions are shown to converge after a small number of iterations. A Python code is given in the Appendix for interested readers who wish to reproduce the results.
Organization of the parallel antennal-lobe tracts in the moth
Authors: Kymre Jonas Hansen , Chu Xi , Ian Elena , Berg Bente Gunnveig 
Published: September 2022

AbstractThe olfactory pathways of the insect brain have been studied comprehensively for more than 40 years, yet the last decade has included a particularly large accumulation of new information relating to this system’s structure. In moths, sharp intracellular recording and staining has been used to elucidate the anatomy and physiology of output neurons from the primary olfactory center, the antennal lobe. This review concentrates on the connection patterns characterizing these projection neurons, which follow six separate antennal-lobe tracts. In addition to highlighting the connections between functionally distinct glomerular clusters and higher-order olfactory neuropils, we discuss how parallel tracts in the male convey distinct features of the social signals released by conspecific and heterospecific females. Finally, we consider the current state of knowledge regarding olfactory processing in the moth’s protocerebrum and make suggestions as to how the information concerning antennal-lobe output may be used to design future studies.
Wem gehört die gebaute Stadt? Eigentumsanalyse als Instrument der Bestandsstadt-Entwicklung
Authors: Musil Robert , Brand Florian , Wonaschütz Maximilian 
Published: September 2022

ZusammenfassungFür die erfolgreiche Umsetzung von partizipativen und co-kreativen Stadtentwicklungsprozessen stellt die Ansprache und die Beteiligung von betroffenen Akteur*innen, insbesondere der Eigentümer*innen, eine zentrale Voraussetzung dar. Umgekehrt ist das Wissen darüber, wem die Stadt eigentlich gehört, häufig nur sehr eingeschränkt in adäquater Form zugänglich. Dieser Beitrag diskutiert anhand der gründerzeitlichen Bestandsstadt in Wien, die durch eine zunehmende Zersplitterung der Eigentumsstrukturen gekennzeichnet ist, die Potenziale, die sich aus einer liegenschaftsgenauen Eigentumsanalyse ergeben. Grundlage bildet eine Datenbank, bei der auf Grundlage der Katastralmappe unterschiedliche Registerdaten, insbesondere das Grundbuch, mit Open-Source-Datenbeständen verschnitten worden sind. Anhand dreier konkreter Anwendungsbeispiele zeigt der Beitrag das große Potenzial dieser auf Individualdaten basierender Stadtraumanalysen für die Planungspraxis. Auf Ebene der Baublöcke erfolgt eine Analyse der Eigentümer*innen-Strukturen und deren Zersplitterung für den gesamten Stadtraum. Auf Liegenschafts- und Gebäudeebene werden in einem ausgewählten gründerzeitlichen Grätzel die Potenziale für Klimaschutz- bzw. Anpassungsstrategien bewertet: einerseits für die Errichtung von Solaranlagen auf Dachflächen sowie andererseits für Fassadenbegrünungen.
On a novel approach for the investigation and approximation of solutions to the systems of higher order nonlinear PDEs
Authors: Marynets Vasyl , Marynets Kateryna , Kohutych Oksana 
Published: September 2022

AbstractWe study a boundary value problem for a system of the third order semi-linear partial differential equations with nonlocal boundary conditions. We establish sufficient conditions of existence, uniqueness, regularity and sign-preserving property of solutions of the studied problem and construct an iterative method for its approximation.
The impact of mental health on outcome after anterior cervical discectomy: cohort study assessing the influence of mental health using predictive modelling
Authors: Goedmakers Caroline M. W. , van Beelen Ilse , Komen Floor , van Zwet Erik W. , Peul Wilco C. , Arts Mark P. , Vleggeert-Lankamp Carmen L. A. 
Published: September 2022

Abstract
Background
Depression and anxiety are common mental disorders among patients with chronic pain. It is hypothesised that patients suffering from these disorders benefit less from cervical spine surgery than mentally healthy patients. Therefore, this study aimed to quantify the effect of mental health status on functional outcome after anterior cervical discectomy in a post hoc analysis on RCT data.

Methods
One hundred eight patients from the NECK trial, with radiculopathy due to a one-level herniated disc, underwent anterior cervical discectomy and were included into this analysis. Functional outcome was quantified using the Neck Disability Index (NDI), and mental health status was measured using the Hospital Anxiety and Depression Score (HADS) questionnaire. NDI differences were assessed using generalised estimated equations (GEE), crude means, a predictive linear mixed model (LMM) using baseline scores and over time with an explanatory LMM.

Results
At baseline, 24% and 32% of patients were respectively depressed and anxious and had statistically significant and clinically relevant higher NDI scores during follow-up. However, in those patients in which the HADS returned to normal during follow-up, NDI values decreased comparably to the non-depression or non-anxiety cases. Those patients that demonstrated persisting high HADS values had convincingly worse NDI scores. A predictive LMM showed that combining baseline NDI and HADS scores was highly predictive of NDI during follow-up. The R shiny application enabled the effective, visual communication of results from the predictive LMM.

Conclusion
This study shows that mental health status and disability are strongly associated and provides insight into the size of the effect, as well as a way to use this relation to improve preoperative patient counselling. These findings give rise to the suggestion that incorporating mental health screening in the preoperative assessment of patients could help to adequately manage patients’ expectations for functional recovery.

Trial registration
Dutch Trial Register Number: NTR1289
Wie stark reagiert der deutsche Wohnungsbau auf steigende Kapitalmarktzinsen?
Authors: Hiller Norbert , Lerbs Oliver 
Published: September 2022

ZusammenfassungSeit Jahresbeginn gerät der deutsche Wohnungsbau neben steigenden Kosten für Baustoffe, Personal und Energie durch stark anziehende Finanzierungskosten unter Druck. In Verbindung mit hohen Inflationsraten im Euroraum sind die Kapitalmarktzinsen und damit auch die Zinsen für Baukredite erheblich gestiegen. Schon 2021 ging die Zahl der fertiggestellten Wohnungen gegenüber dem Vorjahr um gut 4 % zurück. Der Beitrag untersucht, ob und wie stark der deutsche Wohnungsbau historisch auf Veränderungen der Kapitalmarktzinsen reagiert hat. Er zeigt auf, dass ohne wirtschaftspolitische Gegenmaßnahmen ein erheblicher Rückgang der Bauaktivität droht. Eines der zentralen Ziele der Ampelkoalition würde damit in weite Ferne rücken.
Die Zeitenwende erreicht den deutschen Arbeitsmarkt
Authors: Bonin Holger , Rinne Ulf 
Published: September 2022

AbstractThe COVID-19 pandemic and the Ukraine war mark a turning point for the German labour market. These crises accelerate transformative forces that have been at work for some time, such as digitalisation and decarbonisation, and are likely to permanently change the international division of labour and mobility. The shortage of skilled workers, which already hampered development ahead of the crisis, has now grown into a broader labour shortage and has also reached the low-wage sector. This article outlines how labour shortages could be countered by concerted action from the supply and demand sides. It shows that coping with the changes in the German labour market requires more efforts from policymakers, firms and the labour force.
Ausbildungsmarkt unter Druck: die aktuelle Entwicklung und deren Antworten darauf
Authors: Lagemann Andreas , Wedemeier Jan 
Published: September 2022

AbstractThe number of new apprenticeship training contracts has been declining for years. The decline can be explained by a variety of factors. It can initially be assumed that the economic development due to the COVID-19 pandemic and the associated loss of training places offer an explanation. However, the trend is of a longer nature. This article examines proposed solutions, such as the training fund allocation that is currently in discussion, seem more like an expression of futile politics.
Probabilistic Approach to Modelling, Identification and Prediction of Environmental Pollution
Authors: Bogalecka Magdalena 
Published: September 2022

AbstractThe probabilistic general model of environmental pollution process based on the semi-Markov one is developed and presented in the paper. The semi-Markov chain model approach is based on using prior information to predict the characteristic of some systems. Now, the semi-Markov process is used for the environmental pollution assessment. The methods and procedures to estimate the environmental pollution process’s basic parameters such as the vector of initial probabilities and the matrix of probabilities of transition between the process’s states as well as the methods and procedures to identify the process conditional sojourn times’ distributions at the particular environmental pollution states and their mean values are proposed and defined. Next, the formulae to predict the main characteristics of the environmental pollution process such as the limit values of transient probabilities and mean total sojourn times in the particular states in the fixed time interval are given. Finally, the application of the presented model and methods for modelling, identification and prediction of the air environmental pollution process generated by sulphur dioxide within the exemplary industrial agglomeration is proposed.