bluuebunny/crossref_metadata_2025_split huggingface dataset:
Facile, High‐Yielding Synthesis of 4‐Functionalised 1,2,3‐Triazoles via Amino‐ and Aryloxycarbonylation
Authors: Szuroczki Péter , Molnár Levente , Dörnyei Ágnes , Kollár László 
Published: January 2020

Abstract4‐Iodo‐1,2,3‐triazoles were synthesised via azide‐alkyne cycloaddition of alkynyl Grignard reagent and benzyl azide followed by iodination reaction. The aminocarbonylation and aryloxycarbonylation of 4‐iodo‐1,2,3‐triazoles were carried out in the presence of various N‐ and O‐nucleophiles, resulting in the corresponding triazole‐based 4‐carboxamides and 4‐esters, respectively. Both high‐yielding reactions were carried out under mild conditions (atmospheric CO pressure, 70 °C).
Horizontal‐, Vertical‐, and Cross‐Conjugated Small Molecules: Conjugated Pathway‐Performance Correlations along Operation Mechanisms in Ternary Non‐Fullerene Organic Solar Cells
Authors: Lee Sang Myeon , Kumari Tanya , Lee Byongkyu , Cho Yongjoon , Lee Jungho , Oh Jiyeon , Jeong Mingyu , Jung Sungwoo , Yang Changduk 
Published: January 2020

AbstractA family of the SM‐axis series based on benzo[1,​2‐​b:4,​5‐​b′]​dithiophene and 3‐ethylrhodanine (RD) units with structurally different π‐conjugation systems are synthesized as a means to understand the structure–property relationship of conjugated pathways in ternary non‐fullerene organic solar cells (NF‐OSCs) as a third component. The optical and electrochemical properties of the SM‐axis are highly sensitive both to the functionalized direction and to the number of RD groups. Enhanced power conversion efficiencies (PCEs) of over 11% in ternary devices are obtained by incorporating optimal SM‐X and SM‐Y contents from PBDB‐T:ITIC binary NF‐OSCs, while a slightly lower PCE is observed with the addition of SM‐XY. The results of in‐depth studies using various characterization techniques demonstrate that working mechanisms of SM‐axis‐based ternary NF‐OSCs are distinctly different from one another: an energy‐transfer mechanism with an alloy‐like model for SM‐X, a charge transfer with the same model for SM‐Y, and an energy transfer without such a structure for SM‐XY. As extension of the scope, a SM‐X‐based ternary NF‐OSC in the PM6:IT4F system also shows a greatly enhanced PCE of over 13%. The findings provide insights into the effects of conjugated pathways of organic semiconductors on mechanisms of ternary NF‐OSCs, advancing the understanding for synthetic chemists, materials engineers, and device physicists.
Social immunology: A theory of the immune processes of social systems
Authors: Tosini Domenico 
Published: January 2020

AbstractThis article adds to the literature on system research by providing a comprehensive analysis of the immune processes for the social system of society, focusing on conflicts and law as the main components. Social systems are conceptualized as self‐reproducing units based on communication, with individuals constituting separate entities, namely, the human environment of society. Processes of social immunization concern individuals' perception of the social costs of expectations and their consequent reactions, which can give rise to ecological tensions between social systems and the human environment. Individuals' reactions to social costs are problems that social systems should deal with communicatively to guarantee their own reproduction. Conflicts contribute to immune processes by channeling the perception of social costs into specific communicative forms, such as social movements. Whereas legal procedures are the main settings in which social systems are immunized from the costly continuation of disputes, which would interfere in the social autopoiesis.
Ligand binding free energy and kinetics calculation in 2020
Authors: Limongelli Vittorio 
Published: January 2020

AbstractLigand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the advent of computers, many scientists have put efforts in developing theoretical models that could decode the alphabet of the LPB interaction. The success of this task passes by the resolution of the molecular mechanism of LPB. In the past century, major attention was dedicated to the thermodynamics of LPB, while more recent studies have revealed that ligand (un)binding kinetics is at least as important as ligand binding thermodynamics in determining the drug in vivo efficacy. In the present review, we introduce the most widely used computational methods to study LPB thermodynamics and kinetics. It is important to say that no method outperforms another, they all have pros and cons and the choice of the user should take carefully into account the system under investigation, the available structural and experimental data, and the goal of the research. A perspective on future directions of method development and research on LPB concludes the discussion.This article is categorized under:
Molecular and Statistical Mechanics > Free Energy Methods
Structure and Mechanism > Computational Biochemistry and Biophysics
Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods
Anatomische Herausforderungen der Schaumsklerosierung von Varizen
Authors: Kahle B. 
Published: January 2020

ZusammenfassungHintergrundDie Schaumsklerosierungstherapie ist eine etablierte Methode zur Ausschaltung von Varizen unterschiedlichsten Kalibers.MethodeZur Beantwortung der Frage, ob individuelle anatomische Besonderheiten eine Limitierung der Schaumsklerosierung darstellen können, erfolgte eine Sichtung der Literatur.ErgebnisseAls anatomische Herausforderung für eine Schaumsklerosierung wurden die Behandlung großkalibriger pudendaler Varizen sowie die Sklerosierung relevanter Varizen bei Patienten mit chronischem Lymphödem und die Behandlung von stark sezernierenden Lymphfisteln herausgestellt.SchlussfolgerungDie Schaumsklerosierung gilt auch bei anatomischen Herausforderungen als Therapie der Wahl zur Ausschaltung relevanter Varizen. Sie stellt dabei eine sichere und effiziente Therapieform dar.
Clinical relevance of systemic monocytic-MDSCs in patients with metastatic breast cancer
Authors: Bergenfelz Caroline , Roxå Anna , Mehmeti Meliha , Leandersson Karin , Larsson Anna-Maria 
Published: January 2020

AbstractThe overall aim of this prospective study was to delineate the role of monocytic myeloid-derived suppressor cells (Mo-MDSCs) in patients with metastatic breast cancer (MBC). MDSCs are a heterogeneous group of immunosuppressive cells often enriched in different malignancies which hold prognostic and predictive value for clinical outcomes. Here, we assessed the clinical significance of Mo-MDSCs in 54 patients with de novo or distant recurrent MBC. We show that high levels of Mo-MDSCs significantly correlated with de novo MBC (metastatic disease at initial diagnosis), estrogen receptor (ER) negativity, and liver- and bone metastasis. A trend towards an association between high levels of Mo-MDSCs and survival (P = 0.053) was also found in patients with distant recurrent ER-positive MBC. We therefore propose that an increased population of Mo-MDSCs may be related to the metastatic or immunoregulatory switch associated with transition to a more systemic disease. Our data imply that high levels of systemic Mo-MDSCs represent patients with more aggressive disease and worse outcome.
The Effect of Immunosuppression on Emergency Colectomy Outcomes: A Nationwide Retrospective Analysis
Authors: El Hechi Majed W. , Lee Jae Moo , Naar Leon , El Moheb Mohamad , Kokoroskos Nikolaos , Velmahos George C. , Saillant Noelle N. , Kaafarani Haytham M. A. , Mendoza April E. 
Published: January 2020

AbstractBackgroundThe impact of immunosuppression on the outcomes of emergent surgery remains poorly described. We aimed to quantify the impact of chronic immunosuppression on outcomes of patients undergoing emergent colectomy (EC).MethodsThe Colectomy‐Targeted ACS‐NSQIP database 2012–2016 was queried for patients who underwent colectomy for an emergent indication. As per NSQIP, chronic immunosuppression was defined as the use of corticosteroid or immunosuppressant medication within the prior 30 days. Patients undergoing EC for any indication were divided into two groups: immunosuppressant use (IMS) and no immunosuppressant use (NIS). Patients were propensity‐score‐matched on demographics, comorbidities, preoperative laboratory values, and operative variables in a 1:1 ratio to control for confounding factors. The primary outcome was 30‐day mortality. Secondary outcomes included overall 30‐day morbidity, individual postoperative complications (e.g., wound dehiscence, anastomotic leak, and sepsis), and hospital length of stay.ResultsOut of a total of 130,963 patients, 17,707 patients underwent an EC, of which 15,422 were NIS and 2285 were IMS. Totally, 2882 patients were matched (1441 NIS; 1441 IMS). The median age was 66 [IQR 56–76]; 56.8% were female; patients more frequently underwent a diversion procedure rather than primary anastomosis (68.4% vs 31.6%). Overall, as compared to NIS, IMS patients had higher 30‐day mortality (21.4% vs 18.5%, p = 0.045) and overall morbidity (79.7% vs 75.7%, p = 0.011). Particularly, IMS patients had increased rates of unplanned intubations (11.5% vs 7.9%, p = 0.001), wound dehiscence (5.7% vs 3.5%, p = 0.006), progressive renal insufficiency 2.2% vs 1.2%, p = 0.042), pneumonia (12.6% vs 10.0%, p = 0.029), and longer median hospital length of stay [12.0 (8.0–21.0) vs 11.0 (7.0–19.0), p < 0.001] as compared to NIS patients.ConclusionsChronic immunosuppression is independently associated with a significant and quantifiable increase in 30‐day mortality and complications for patients undergoing EC. Our results provide the emergency surgeon with quantifiable risk estimates that can help guide better patient counseling while setting reasonable expectations.
Heart valve isogeometric sequentially-coupled FSI analysis with the space–time topology change method
Authors: Terahara Takuya , Takizawa Kenji , Tezduyar Tayfun E. , Bazilevs Yuri , Hsu Ming-Chen 
Published: January 2020

AbstractHeart valve fluid–structure interaction (FSI) analysis is one of the computationally challenging cases in cardiovascular fluid mechanics. The challenges include unsteady flow through a complex geometry, solid surfaces with large motion, and contact between the valve leaflets. We introduce here an isogeometric sequentially-coupled FSI (SCFSI) method that can address the challenges with an outcome of high-fidelity flow solutions. The SCFSI analysis enables dealing with the fluid and structure parts individually at different steps of the solutions sequence, and also enables using different methods or different mesh resolution levels at different steps. In the isogeometric SCFSI analysis here, the first step is a previously computed (fully) coupled Immersogeometric Analysis FSI of the heart valve with a reasonable flow solution. With the valve leaflet and arterial surface motion coming from that, we perform a new, higher-fidelity fluid mechanics computation with the space–time topology change method and isogeometric discretization. Both the immersogeometric and space–time methods are variational multiscale methods. The computation presented for a bioprosthetic heart valve demonstrates the power of the method introduced.
Mitochondrial DNA mutations in renal disease: an overview
Authors: Govers Larissa P. , Toka Hakan R. , Hariri Ali , Walsh Stephen B. , Bockenhauer Detlef 
Published: January 2020

AbstractKidneys have a high energy demand to facilitate the reabsorption of the glomerular filtrate. For this reason, renal cells have a high density of mitochondria. Mitochondrial cytopathies can be the result of a mutation in both mitochondrial and nuclear DNA. Mitochondrial dysfunction can lead to a variety of renal manifestations. Examples of tubular manifestations are renal Fanconi Syndrome, which is often found in patients diagnosed with Kearns-Sayre and Pearson’s marrow-pancreas syndrome, and distal tubulopathies, which result in electrolyte disturbances such as hypomagnesemia. Nephrotic syndrome can be a glomerular manifestation of mitochondrial dysfunction and is typically associated with focal segmental glomerular sclerosis on histology. Tubulointerstitial nephritis can also be seen in mitochondrial cytopathies and may lead to end-stage renal disease. The underlying mechanisms of these cytopathies remain incompletely understood; therefore, current therapies focus mainly on symptom relief. A better understanding of the molecular disease mechanisms is critical in order to improve treatments.
IoTEF: A Federated Edge-Cloud Architecture for Fault-Tolerant IoT Applications
Authors: Javed Asad , Robert Jérémy , Heljanko Keijo , Främling Kary 
Published: January 2020

AbstractThe evolution of Internet of Things (IoT) technology has led to an increased emphasis on edge computing for Cyber-Physical Systems (CPS), in which applications rely on processing data closer to the data sources, and sharing the results across heterogeneous clusters. This has simplified the data exchanges between IoT/CPS systems, the cloud, and the edge for managing low latency, minimal bandwidth, and fault-tolerant applications. Nonetheless, many of these applications administer data collection on the edge and offer data analytic and storage capabilities in the cloud. This raises the problem of separate software stacks between the edge and the cloud with no unified fault-tolerant management, hindering dynamic relocation of data processing. In such systems, the data must also be preserved from being corrupted or duplicated in the case of intermittent long-distance network connectivity issues, malicious harming of edge devices, or other hostile environments. Within this context, the contributions of this paper are threefold: (i) to propose a new Internet of Things Edge-Cloud Federation (IoTEF) architecture for multi-cluster IoT applications by adapting our earlier Cloud and Edge Fault-Tolerant IoT (CEFIoT) layered design. We address the fault tolerance issue by employing the Apache Kafka publish/subscribe platform as the unified data replication solution. We also deploy Kubernetes for fault-tolerant management, combined with the federated scheme, offering a single management interface and allowing automatic reconfiguration of the data processing pipeline, (ii) to formulate functional and non-functional requirements of our proposed solution by comparing several IoT architectures, and (iii) to implement a smart buildings use case of the ongoing Otaniemi3D project as proof-of-concept for assessing IoTEF capabilities. The experimental results conclude that the architecture minimizes latency, saves network bandwidth, and handles both hardware and network connectivity based failures.
Use of genetic markers for the detection of off-types for DUS phenotypic traits in the inbreeding crop, barley
Authors: Saccomanno Benedetta , Wallace Margaret , O’Sullivan Donal M. , Cockram James 
Published: January 2020

AbstractDetection of crop off-types is of interest for multiple uses, including the assessment of uniformity for new plant variety applications during distinctness, uniformity and stability (DUS) testing for the awarding of plant breeders’ rights (PBR). Here, we investigate whether genetic markers, in this case Kompetitive Allele-Specific PCR (KASP), can be used for the identification off-types for phenotypes assessed for DUS in the inbreeding cereal crop, barley (Hordeum vulgare). To demonstrate proof of principle, KASP markers diagnostic for phenotypic expression of nine DUS phenotypes, and DNA from two barley varieties (‘Pelican’ and ‘Felicie’) carrying contrasting alleles at each marker were used. We found that for the majority of markers, it was possible to robustly call alleles down to template DNA concentrations of 2 ng, but not ≤ 0.2 ng. When used in mixtures of DNA consisting of ‘Felicie’ DNA spiked with different concentrations of ‘Pelican’ DNA, robust allele calling was possible in DNA mixtures down to 18 ng:2 ng. Collectively, this demonstrates that where diagnostic markers are available, molecular identification of a single off-type for a given DUS trait within a bulk of ten individuals should be possible. We validated this assumption, with all of the diagnostic genetic markers investigated found to robustly detect DUS off-types at a frequency of 10% in DNA extracted from tissue collected from pools of 10 individuals. Ultimately, this work demonstrates that, where diagnostic polymorphisms are known for DUS traits, KASP markers should be able to robustly detect off-types or cross-contamination within DNA samples from a diploid inbred species down to 10%. While just two varieties that contrasted for the eight DUS targeted were investigated in this study, as the markers used are diagnostic for their relevant phenotype (or a proportion of the variation observed for that phenotype), in theory the approach should be valid for any variety studied—although the introduction of novel alleles via spontaneous mutation or more exotic germplasm pools may mean that marker sets would need to be periodically added to or updated. However, we nevertheless demonstrate the principle that, for a subset of DUS traits, molecular markers can now be robustly used as a tool towards determining all three components of the DUS testing process in barley. These results are relevant for the assessment of varietal uniformity by crop breeders, crop testing authorities and germplasm maintenance, as well as highlighting the potential use of bulk samples rather than individual plant samples for assessment of distinctness by molecular methods.
Mutual Explanations for Cooperative Decision Making in Medicine
Authors: Schmid Ute , Finzel Bettina 
Published: January 2020

AbstractExploiting mutual explanations for interactive learning is presented as part of an interdisciplinary research project on transparent machine learning for medical decision support. Focus of the project is to combine deep learning black box approaches with interpretable machine learning for classification of different types of medical images to combine the predictive accuracy of deep learning and the transparency and comprehensibility of interpretable models. Specifically, we present an extension of the Inductive Logic Programming system Aleph to allow for interactive learning. Medical experts can ask for verbal explanations. They can correct classification decisions and in addition can also correct the explanations. Thereby, expert knowledge can be taken into account in form of constraints for model adaption.
A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)
Authors: Kwawu Caroline R. , Aniagyei Albert , Tia Richard , Adei Evans 
Published: January 2020

AbstractInsight into the detailed mechanism of the Sabatier reaction on iron is essential for the design of cheap, environmentally benign, efficient and selective catalytic surfaces for CO2 reduction. Earlier attempts to unravel the mechanism of CO2 reduction on pure metals including inexpensive metals focused on Ni and Cu; however, the detailed mechanism of CO2 reduction on iron is not yet known. We have, thus, explored with spin-polarized density functional theory calculations the relative stabilities of intermediates and kinetic barriers associated with methanation of CO2 via the CO and non-CO pathways on the Fe (111) surface. Through the non-CO (formate) pathway, a dihydride CO2 species (H2CO2), which decomposes to aldehyde (CHO), is further hydrogenated into methoxy, methanol and then methane. Through the CO pathway, it is observed that the CO species formed from dihydroxycarbene is not favorably decomposed into carbide (both thermodynamically and kinetically challenging) but CO undergoes associative hydrogenation to form CH2OH which decomposes into CH2, leading to methane formation. Our results show that the transformation of CO2 to methane proceeds via the CO pathway, since the barriers leading to alkoxy transformation into methane are high via the non-CO pathway. Methanol formation is more favored via the non-CO pathway. Iron (111) shows selectivity towards CO methanation over CO2 methanation due to differences in the rate-determining steps, i.e., 91.6 kJ mol−1 and 146.2 kJ mol−1, respectively.
Dynamic capacity balance between stripping and mining of a dragline stripping system
Authors: Xiao Shuangshuang , Dong Guowei , Wang Hongsheng 
Published: January 2020

AbstractThe reliability factors of a dragline stripping system were analyzed using system reliability theory to improve its reliability and ensure the stability of surface coal mine production. The relationship between the dragline scheduled stripping volume with both the weighted average thickness of the coal seam and the height of the blast casting bench was derived. The results show that the reliability of the dragline stripping system decreases with the weighted average thickness of the coal seam and increases with a reduced casting blast bench height and monthly raw coal production capacity. Furthermore, the dynamic monthly advance distance of the dragline stripping system was found, a new concept of the dragline stripping system reliability and measurement methodology were proposed, and a prediction model for the dragline production capacity was established using a generalized regression neural network. In addition, the steps and processes of the reliability were improved. The study on the Heidaigou surface mine shows that the height of the casting blast bench should be reduced to 10.5 m when its raw coal production capacity is improved from 20 to 30 Mt/a. During the normal production of surface coal, the system reliability can be improved by dynamically determining the weighted average coal seam thickness, accurately predicting the dragline production capacity, and taking other corresponding measures.
Delirium Café: interactive learning to enhance delirium care
Authors: Roitto Hanna-Maria , Aalto Ulla Liisa , Söderling Riikka , Laakkonen Marja-Liisa , Öhman Hanna 
Published: January 2020

Abstract
Purpose
The aim of Delirium Café was to try a new learning method to increase awareness of delirium and improve delirium care in an acute hospital setting in Helsinki, Finland.

Method
World Café—an active learning method, with four facilitators and four stations covering important aspects of delirium recognition and management, was used.

Results
22 junior doctors and 4 members of the senior staff participated in the event on 13th of March 2019, the World Delirium Awareness Day (WDAD). Nobody dropped out during the 1 h training. Feedback on the educational method was positive.

Conclusion
Delirium Café seems to be both feasible and applicable as a new interactive-learning method in postgraduate medical teaching.
Peridynamic Model for a Mindlin Plate Resting on a Winkler Elastic Foundation
Authors: Vazic Bozo , Oterkus Erkan , Oterkus Selda 
Published: January 2020

AbstractIn this study, a peridynamic model is presented for a Mindlin plate resting on a Winkler elastic foundation. In order to achieve static and quasi-static loading conditions, direct solution of the peridynamic equations is utilised by directly assigning inertia terms to zero rather than using widely adapted adaptive dynamic relaxation approach. The formulation is verified by comparing against a finite element solution for transverse loading condition without considering damage and comparing against a previous study for pure bending of a Mindlin plate with a central crack made of polymethyl methacrylate material having negligibly small elastic foundation stiffness. Finally, the fracture behaviour of a pre-cracked Mindlin plate rested on a Winkler foundation subjected to transverse loading representing a floating ice floe interacting with sloping structures. Similar fracture patterns observed in field observations were successfully captured by peridynamics.