bluuebunny/crossref_metadata_2025_split huggingface dataset:
Human biological variation and the “normal”
Authors: Graves Joseph L. 
Published: August 2021

AbstractAnatomically modern human being is a relatively young species (~300 000 years old) with small amounts of genetic variation contained within them. The vast majority of its existence was spent in Eastern Africa, migration out of the region began around 100 000 YBP. Sub‐Saharan African populations have the greatest amount of human genetic variation. However, migration allowed populations to accumulate genomic variation associated with living in the arctic, higher altitudes, disease resistance, living on high fat or starchy foods, surviving toxic arsenic‐rich environments, lactase persistence, changing skin pigmentation, gaining thicker hair, and changing height and body mass index. Understanding these aspects of human evolution forces us to reconsider our notion of the “normal.” Thus, normal for our species includes having dark melanic skin, brown eyes, and brown tightly curled hair. Derived features include lighter skin (~10 000 YBP), blue eyes (~6000 YBP), and blond straight hair (~6000 YBP). Yet in reality, “normal” has no meaning for a species that inhabits such a broad geographic range. Natural selection and genetic drift have genetically differentiated human populations in ways that impact our morphological and physiological traits. The genomic differentiation is small and does not allow any unambiguous classification of human populations into biological races. Despite these now well‐established facts of human variation, significant confusion associated with Eurocentric notions of the normal still persist in both the lay public and various professions such as biomedical research and clinical practice.
Procalcitonin elevation induced by sympathomimetic drug overdose
Authors: Kodama Sota , Kashiura Masahiro , Moriya Takashi 
Published: August 2021

BackgroundProcalcitonin, a biomarker used to detect systemic bacterial infection, can be elevated in other conditions. Some case reports have suggested procalcitonin elevation induced by drug overdose.Case PresentationA 20‐year‐old woman with insignificant medical history presented with vomiting, fever, and impaired consciousness. Her vital signs showed an altered mental status (Glasgow Coma Scale score, 11 [E4V1M6]) and high fever (38.0°C), and no significant neurological signs were detected. Laboratory tests revealed that her serum procalcitonin level was significantly high (>10 ng/dL). Gradually, her level of consciousness improved, and she admitted that she had taken an overdose of sympathomimetic drugs. She was discharged from the hospital on day 5 without any problems.ConclusionDrug overdose is seldom mentioned as one of the causes of serum procalcitonin level elevation. Sympathomimetic drug overdose can be one of the causes of procalcitonin elevation.
Restriction of Intramolecular Vibration in Aggregation‐Induced Emission Luminogens: Applications in Multifunctional Luminescent Metal–Organic Frameworks
Authors: Liu Yuan Yuan , Zhang Xin , Li Kai , Peng Qiu Chen , Qin Yu Jing , Hou Hong Wei , Zang Shuang Quan , Tang Ben Zhong 
Published: August 2021

AbstractButterfly‐like molecules of oxacalix[2]arene[2]pyrazine (OAP) are reported, which exhibit the typical characteristics of aggregation‐induced emission (AIE) via the restriction of intramolecular vibration (RIV) mechanism. Unlike any of the reported RIV‐type AIE molecules, the synthetic procedures of which are complicated and have associated high costs, OAP AIEgens can be synthesized in a facile manner by a one‐step catalyst‐free reaction using commercially available materials. Notably, OAP AIEgens are ideal ligands for constructing metal–organic frameworks (MOFs) due to their built‐in pyrazine coordination sites. OAP‐based MOFs exhibit multiple potential applications in reversible gas response, encrypted information storage, and construction of white light‐emitting devices. This work builds on RIV‐type AIEgens, offers additional selections of bridging ligands for constructing luminescent MOFs and provides a visualized prototype to understand the effect of the RIV process on the luminescence properties of MOFs.
Base‐Activated Latent Heteroaromatic Sulfinates as Nucleophilic Coupling Partners in Palladium‐Catalyzed Cross‐Coupling Reactions
Authors: Cook Xinlan A. F. , Pantaine Loïc R. E. , Blakemore David C. , Moses Ian B. , Sach Neal W. , Shavnya Andre , Willis Michael C. 
Published: August 2021

AbstractHeteroaromatic sulfinates are effective nucleophilic reagents in Pd0‐catalyzed cross‐coupling reactions with aryl halides. However, metal sulfinate salts can be challenging to purify, solubilize in reaction media, and are not tolerant to multi‐step transformations. Here we introduce base‐activated, latent sulfinate reagents: β‐nitrile and β‐ester sulfones. We show that under the cross‐coupling conditions, these species generate the sulfinate salt in situ, which then undergo efficient palladium‐catalyzed desulfinative cross‐coupling with (hetero)aryl bromides to deliver a broad range of biaryls. These latent sulfinate reagents have proven to be stable through multi‐step substrate elaboration, and amenable to scale‐up.
Preparation and characterization of GO/KCC‐1/Ni(II) as an efficient catalyst for the green synthesis of some 1,8‐dioxodecahydroacridine derivatives
Authors: Zare Mina , Moradi Leila 
Published: August 2021

ABSTRACTHerein, we successfully prepared a new heterogeneous catalyst for the synthesis of some 1,8‐dioxodecahydroacridine derivatives. The catalyst was prepared through the loading of KCC‐1 nanoparticles on graphene oxide (to prevent the agglomeration of KCC‐1 nanoparticles and extended the surface area), and the immobilization of Ni(II) on GO/KCC‐1 was done using a simple procedure. The structure of catalyst was characterized using X‐ray diffraction (XRD), field emission scanning electron microscope (FESEM), energy‐dispersive X‐ray (EDX), transmission electron microscopy (TEM), Fourier transform infrared (FTIR), elemental mapping, and thermogravimetric analysis (TGA) techniques. One‐pot pseudo‐four‐component reaction for the synthesis of 1,8‐dioxodecahydroacridines was performed under green conditions, and products were obtained in good to excellent yields. The structure of 1,8‐dioxodecahydroacridines was confirmed with FTIR, 1H NMR, and 13C NMR. Easy recovery and reusability of the catalyst, green conditions, short reaction times with high yield of products, and high‐efficient catalyst are some advantages of presented method.
Temperature‐Dependent Photoluminescence of Hexafluorobenzene‐Intercalated Phenethylammonium Tin Iodide 2D Perovskite
Authors: Dutta Taniya , Sheikh Tariq , Nag Angshuman 
Published: August 2021

AbstractTin halide perovskites are potential alternatives of lead halide perovskites. However, the easy oxidation of Sn2+ to Sn4+ brings in a challenge. Recently, layered two‐dimensional hybrid tin halide perovskites have been shown to partially resist the oxidation process because of the presence of hydrophobic organic molecules. Consequently, such layered hybrid perovskites are being explored for optoelectronic applications. The optical properties of layered tin halide perovskites depend on the interlayer separation and the dielectric mismatch between the organic and inorganic layers. Intercalation (insertion) of a molecular species between the layers modifies the interlayer interactions affecting the optical properties of layered hybrid perovskites. We investigated the effect of hexafluorobenzene (HFB) intercalation in phenethylammonium tin iodide [(PEA)2SnI4] using temperature‐dependent (6 K to 300 K) photoluminescence (PL). HFB intercalation increases the bandgap. A strong PL quenching is observed in pristine (PEA)2SnI4 below 150 K, probably because of the presence of non‐emissive states. HFB intercalation suppresses the influence of such non‐emissive states resulting in an increase in PL intensity at the cryogenic temperatures. Our results highlight that a simple molecular intercalation (non‐covalent interaction) into layered hybrid perovskites can significantly tailor the electronic and optical properties.
“Less is More′′: Ultra Low LiPF6 Concentrated Electrolyte for Efficient Li‐Ion Batteries
Authors: Nikiforidis Georgios , Anouti Mérièm 
Published: August 2021

AbstractIn the pursuit of lowering the cost of lithium‐ion (LIB) and lithium‐metal batteries (LMB), we reduced the lithium salt concentration of the electrolyte (i. e., lithium hexafluorophosphate LiPF6) to a record low 0.1 mol L−1 LiPF6. Herein we present the performance of lithium nickel manganese cobalt oxide (NMC), lithium manganese oxide (LMO), lithium iron phosphate (LFP) cathodes together with graphite and lithium metal anodes in a ternary solvent mixture of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and 1,1,2,2‐tetrafluoroethyl 2,2,2‐trifluoroethyl ether (TFE) (3EC/7EMC/20TFE, by weight) containing 0.1 mol L−1 LiPF6. By virtue of the favored ionic associations between Li+ and PF6− in the presence of the TFE together with EC and EMC, the half and full coin cells revealed a robust performance at room temperature with high specific capacities and coulombic efficiencies (>98.5 %) over a wide current range (C/2→2C), high capacity retention, modest energy density (180 to 207 Wh kg−1 depending on the system), extended calendar life (600 h for the Li symmetric cells), and superior operation to cells using commercial carbonate electrolytes (i. e., 1 mol L−1 LiPF6 in EC/EMC, 3/7, v/v). The morphological characterization of the electrodes revealed mild structural degradation, homogenous distribution of the electrode and electrolyte‐based elements, as well as the formation of decomposition products, especially for the graphite anode. Overall, this study attests to the compatibility of low‐concentrated Li salt electrolytes with promising cathode and anode materials for efficient and cost‐effective battery systems.
Knowledge transfer across cell lines using hybrid Gaussian process models with entity embedding vectors
Authors: Hutter Clemens , von Stosch Moritz , Cruz Bournazou Mariano N. , Butté Alessandro 
Published: August 2021

AbstractTo date, a large number of experiments are performed to develop a biochemical process. The generated data is used only once, to take decisions for development. Could we exploit data of already developed processes to make predictions for a novel process, we could significantly reduce the number of experiments needed. Processes for different products exhibit differences in behaviour, typically only a subset behave similar. Therefore, effective learning on multiple product spanning process data requires a sensible representation of the product identity. We propose to represent the product identity (a categorical feature) by embedding vectors that serve as input to a Gaussian process regression model. We demonstrate how the embedding vectors can be learned from process data and show that they capture an interpretable notion of product similarity. The improvement in performance is compared to traditional one‐hot encoding on a simulated cross product learning task. All in all, the proposed method could render possible significant reductions in wet‐lab experiments.
Metabolic and process engineering for microbial production of protocatechuate with Corynebacterium glutamicum
Authors: Labib Mohamed , Görtz Jonas , Brüsseler Christian , Kallscheuer Nicolai , Gätgens Jochem , Jupke Andreas , Marienhagen Jan , Noack Stephan 
Published: August 2021

Abstract3,4‐Dihydroxybenzoate (protocatechuate, PCA) is a phenolic compound naturally found in edible vegetables and medicinal herbs. PCA is of high interest in the chemical industry and has wide potential for pharmaceutical applications. We designed and constructed a novel Corynebacterium glutamicum strain to enable the efficient utilization of d‐xylose for microbial production of PCA. Shake flask cultivation of the engineered strain showed a maximum PCA titer of 62.1 ± 12.1 mM (9.6 ± 1.9 g L−1) from d‐xylose as the primary carbon and energy source. The corresponding yield was 0.33 C‐mol PCA per C‐mol d‐xylose, which corresponds to 38% of the maximum theoretical yield. Under growth‐decoupled bioreactor conditions, a comparable PCA titer and a total amount of 16.5 ± 1.1 g PCA could be achieved when d‐glucose and d‐xylose were combined as orthogonal carbon substrates for biocatalyst provision and product synthesis, respectively. Downstream processing of PCA was realized via electrochemically induced crystallization by taking advantage of the pH‐dependent properties of PCA. This resulted in a maximum final purity of 95.4%. The established PCA production process represents a highly sustainable approach, which will serve as a blueprint for the bio‐based production of other hydroxybenzoic acids from alternative sugar feedstocks.
Net‐zero emission targets and the role of managerial environmental awareness, customer pressure, and regulatory control toward environmental performance
Authors: Zameer Hashim , Wang Ying , Saeed Muhammad Rashid 
Published: August 2021

AbstractTo avoid the worst effects of global warming, countries agreed to limit warming below 2.0°C and ideally to 1.5°C preindustrial level. This requires countries to drop half of their greenhouse gas emission by 2030 and reach net‐zero emission by 2050. In this regard, current study explores the role of green production as a mediator in the impact of managerial environmental awareness, customer pressure, and regulatory control on environmental performance. The data collected from 381 managers was analyzed using structural equation modeling (SEM) technique. Results indicate that customer pressure, regulatory control, and managerial environmental awareness play a pivotal role toward green production, whereas only managerial environmental awareness among them directly influences environmental performance. Green production fully mediates the relationship from customer pressure and regulatory control to environmental performance. However, it partially mediates the relation between managerial environmental awareness and environmental performance. Similarly, the importance of green production for environmental performance is highlighted.
Development and validation of prognostic nomogram in ependymoma: A retrospective analysis of the SEER database
Authors: Jia Zetian , Yan Yaqi , Wang Jiuxin , Yang He , Zhan Haihua , Chen Qian , He Yawei , Huang Changyu , Hu Yuhua 
Published: August 2021

AbstractBackgroundThe prognostic factors for survival in patients with ependymoma (EPN) remain controversial. The aim of this study was to establish a prognostic model for 5‐ and 10‐year survival probability nomograms for patients with EPN.MethodsClinical data from the Surveillance, Epidemiology, and End Results (SEER) database were used for patients diagnosed with ependymoma between 2000 and 2018 and were randomized 7:3 into a development set and a validation set. Factors significantly associated with prognosis were screened out using the least absolute shrinkage and selection operator (LASSO) regression. The calibration chart and consistency index (C‐index) are used to evaluate the discrimination and consistency of the prediction model. Decision curve analysis (DCA) was used to further evaluate the established model. Finally, prognostic factors selected by LASSO regression were evaluated using Kaplan–Meier (KM) survival curves.ResultsA total of 3820 patients were included in the prognostic model. Seven survival predictors were obtained by LASSO regression screening, including age, gender, morphology, location, size, laterality, and resection. The prognostic model of the nomogram showed moderate discriminative ability in the development group and the validation group, with a C‐index of 0.642 and 0.615, respectively. In the development set and validation set survival curves, the prognosis index of high risk was less effective than low risk (p < 0.001).ConclusionsOur nomograms may play an important role in predicting 5 and 10‐year outcomes for patients with ependymoma. This will help assist clinicians in personalized medicine.
An Advanced ‘clickECM’ That Can be Modified by the Inverse‐Electron‐Demand Diels‐Alder Reaction
Authors: Nellinger Svenja , Rapp Mareike A. , Southan Alexander , Wittmann Valentin , Kluger Petra J. 
Published: August 2021

AbstractThe extracellular matrix (ECM) represents the natural environment of cells in tissue and therefore is a promising biomaterial in a variety of applications. Depending on the purpose, it is necessary to equip the ECM with specific addressable functional groups for further modification with bioactive molecules, for controllable cross‐linking and/or covalent binding to surfaces. Metabolic glycoengineering (MGE) enables the specific modification of the ECM with such functional groups without affecting the native structure of the ECM. In a previous approach (S. M. Ruff, S. Keller, D. E. Wieland, V. Wittmann, G. E. M. Tovar, M. Bach, P. J. Kluger, Acta Biomater. 2017, 52, 159–170), we demonstrated the modification of an ECM with azido groups, which can be addressed by bioorthogonal copper‐catalyzed azide‐alkyne cycloaddition (CuAAC). Here, we demonstrate the modification of an ECM with dienophiles (terminal alkenes, cyclopropene), which can be addressed by an inverse‐electron‐demand Diels‐Alder (IEDDA) reaction. This reaction is cell friendly as there are no cytotoxic catalysts needed. We show the equipment of the ECM with a bioactive molecule (enzyme) and prove that the functional groups do not influence cellular behavior. Thus, this new material has great potential for use as a biomaterial, which can be individually modified in a wide range of applications.
Electron Transfer Inside a Decaferrocenylated Rotaxane Analyzed by Fast Scan Cyclic Voltammetry and Impedance Spectroscopy
Authors: Boitel‐Aullen Gabriel , Fillaud Laure , Huet François , Nierengarten Iwona , Delavaux‐Nicot Béatrice , Nierengarten Jean‐François , Maisonhaute Emmanuel 
Published: August 2021

AbstractThe electrochemical behavior of a giant rotaxane bearing 10 electroactive ferrocene centers has been analyzed by both fast scan cyclic voltammetry and impedance measurements. The measurements support the hypothesis that all redox centers are not equivalent and display different electron transfer rate constants, which would arise from several possible conformations of the adsorbed molecule. Effectively using such systems in molecular devices thus necessitates to minimize or at least control those dispersions.
Electroresponsive Performances of Ecoresorbable Smart Fluids Consisting of Various Plant‐Derived Carrier Liquids
Authors: Park Sohee , Gwon Hyukjoon , Lee Seungae 
Published: August 2021

AbstractThis paper proposes the fabrication of a new type of electrorheological (ER) fluid with ecoresorbable features as well as excellent electroresponsive performance. The proposed ER fluid consists of biocompatible Mg‐doped silica/titania hollow nanoparticles (ST HNPs) suspended in vegetable oils (canola, grapeseed, olive, and soy). The effects of biodegradable plant‐derived carrier liquids on the ER performance are analyzed. The polarizability and wettability of the fabricated ER fluids are studied. The high polarizability of the nanoparticles contributes to the highly electroresponsive performance by inducing electrostatic interactions between the nanoparticles under electric fields; this enables the formation of a rigid and strong fibril structure. A suitable wettability, which represents the favorable interaction between the oil and the nanoparticles, allows the nanoparticles to disperse evenly in the oil and prevents their aggregation, thereby making the formation of a rigid and strong fibrillar structure under the electric field easier.
Chirality in peptide‐based materials: From chirality effects to potential applications
Authors: Chen Zhonghui , Chi Zhenguo , Sun Yifeng , Lv Ziyu 
Published: August 2021

AbstractChirality is ubiquitous in nature with primary cellular functions that include construction of right‐/left‐handed helix and selective communications among diverse biomolecules. Of particularly intriguing are the chiral peptide‐based materials that can be deliberately designed to change physicochemistry properties via tuning peptide sequences. Critically, understanding their chiral effects are fundamental for the development of novel materials in chemistry and biomedicine fields. Here, we review recent researches on chirality in peptide‐based materials, summarizing relevant typical chiral effects towards recognition, amplification, and induction. Driven forces for the chiral discrimination in affinity interaction as well as the handedness preferences in supramolecular structure formation at both the macroscale and microscale are illustrated. The implementation of such chirality effects of artificial copolymers, assembled aggregates and their composites in the fields of bioseparation and bioenrichment, cell incubation, protein aggregation inhibitors, chiral smart gels, and bionic electro devices are also presented. At last, the challenges in these areas and possible directions are pointed out. The diversity of chiral roles in the origin of life and chirality design in different organic or composite systems as well as their applications in drug development and chirality detection in environmental protection are discussed.
Transient Thermal Stress Calculation of a Shell and Tube Condenser with Fixed Tubesheet
Authors: Pernica Marek , Létal Tomáš , Lošák Pavel , Naď Martin , Reppich Marcus , Jegla Zdeněk 
Published: August 2021

AbstractThe present article deals with transient thermal stress calculation on a safety horizontal shell and tube condenser. This condenser is used in a power plant for cooling of hot steam diverted from the turbine in the case of its emergency shutdown. The standard stress calculation was provided according to the EN 13445 standard in steady regime. As consistent with this calculation, an expansion joint must be used on the shell. The main aim of this article is to describe a detailed calculation of the transient temperature field on the shell and tubes, using finite element method analysis, and longitudinal thermal stresses on the shell and tubes during the start‐up process. Transient analyses are useable for more accurate EN 13445 calculation and, furthermore, for fatigue calculation.
Augmenting Structure‐Based Design with Experimental Protein‐Ligand Interaction Data: Molecular Recognition, Interactive Visualization, and Rescoring
Authors: Tosstorff Andreas , Cole Jason C. , Bartelt Richard , Kuhn Bernd 
Published: August 2021

AbstractThe previously introduced ratio of frequencies (RF) framework provides statistically sound information on the relative interaction preferences of atoms in crystal structures. By applying the methodology to protein‐ligand complexes, we can investigate the significance of interactions that are employed in structure‐based drug design. Here, we revisit three aspects of molecular recognition in the light of the RF framework, namely stacking interactions of heteroaromatic rings with protein amide groups, interactions of acidified C−H groups, and interaction differences between syn and anti lone pairs of carboxylate groups. In addition, we introduce a highly interactive visualization tool that facilitates design idea generation in structure‐enabled drug discovery projects. Finally, we show that applying the RF analysis as a simple rescoring tool after docking improves enrichment factors for the DUD−E diverse targets subset supporting the relevance of our approach.