bluuebunny/crossref_metadata_2025_split huggingface dataset:
Divide and Conquer: A Tailored Solid‐state NMR Approach to Study Large Membrane Protein Complexes
Authors: Xiang ShengQi , Pinto Cecilia , Baldus Marc 
Published: June 2022

AbstractMembrane proteins are known to exert many essential biological functions by forming complexes in cell membranes. An example refers to the β‐barrel assembly machinery (BAM), a 200 kDa pentameric complex containing BAM proteins A–E that catalyzes the essential process of protein insertion into the outer membrane of gram‐negative bacteria. While progress has been made in capturing three‐dimensional structural snapshots of the BAM complex, the role of the lipoprotein BamC in the complex assembly in functional lipid bilayers has remained unclear. We have devised a component‐selective preparation scheme to directly study BamC as part of the entire BAM complex in lipid bilayers. Combination with proton‐detected solid‐state NMR methods allowed us to probe the structure, dynamics, and supramolecular topology of full‐length BamC embedded in the entire complex in lipid bilayers. Our approach may help decipher how individual proteins contribute to the dynamic formation and functioning of membrane protein complexes in membranes.
Ligand‐Enabled Disproportionation of 1,2‐Diphenylhydrazine at a PV‐Center**
Authors: Karnbrock Simon B. H. , Golz Christopher , Mata Ricardo A. , Alcarazo Manuel 
Published: June 2022

AbstractWe present herein the synthesis of a nearly square‐pyramidal chlorophosphorane supported by the tetradentate bis(amidophenolate) ligand, N,N′‐bis(3,5‐di‐tert‐butyl‐2‐phenoxy)‐1,2‐phenylenediamide. After chloride abstraction the resulting phosphonium cation efficiently promotes the disproportionation of 1,2‐diphenylhydrazine to aniline and azobenzene. Mechanistic studies, spectroscopic analyses and theoretical calculations suggest that this unprecedented reactivity mode for PV‐centres is induced by the high electrophilicity at the cationic PV‐center, which originates from the geometry constraints imposed by the rigid pincer ligand, combined with the ability of the o‐amidophenolate moieties to act as electron reservoir. This study illustrates the promising role of cooperativity between redox‐active ligands and phosphorus for the design of organocatalysts able to promote redox processes.
Probing into why anisotropic nanoclay offers better reinforcement in natural rubber than isotropic nano zinc oxide by determining their interaction with sol and gel fractions
Authors: Banerjee Koushik , Chowdhury Soumya Ghosh , Ghosh Sreedip , Chanda Jagannath , Mukhopadhyay Rabindra , Bhattacharyya Sanjay Kumar , Bandyopadhyay Abhijit 
Published: June 2022

AbstractRole of sol–gel interaction with anisotropic nanoclay in raw natural rubber (NR) for offering higher mechanical reinforcement than isotropic nano zinc oxide was reported in this article. Experiments were carried out on four different grades of NR, having equal Mooney viscosity but different gel contents (toluene insoluble fraction), with commercial grades of nanofillers. In raw NR, the green strength was found to be influenced by higher apparent viscosity instead of higher gel content. In unvulcanised nanocomposites, however, the reinforcement was subjected to interaction between the nanofillers and the sol fraction (toluene soluble fraction, major part of the matrix) of NR. The mixing energy was decreased by approximately 2.9% for nanoclay (Cloisite 30B) and 4.4% for nano zinc oxide addition, whereas the gel content has increased upon addition of Cloisite 30B and nano zinc oxide by 12% and 49%, respectively. The ability was found higher with nano zinc oxide due to its isotropic shape and lower overall size than Cloisite 30B. Conversely, higher sol concentration of Cloisite 30B along with higher filler volume fraction offered higher mechanical reinforcement in both high and low gel grades of NR. The fact was established from extensive studies on morphology, filler crystallography, gel content, and viscoelastic responses.
Two Distinct Immune Cell Signatures Predict the Clinical Outcomes in Patients With Amyopathic Dermatomyositis With Interstitial Lung Disease
Authors: Ye Yan , Zhang Xueliang , Li Teng , Ma Jiaqiang , Wang Ran , Wu Chunmei , Wang Runci , Bao Chunde , Ye Shuang , Shen Nan , Guo Qiang , Fu Qiong , Zhang Xiaoming 
Published: June 2022

ObjectiveAmyopathic dermatomyositis (ADM) is a heterogeneous and life‐threatening autoimmune disease with a high mortality rate. In particular, anti–melanoma differentiation–associated protein 5 antibody–positive patients are at a high risk of developing rapidly progressive interstitial lung disease (RPILD). This study was undertaken to identify immunologic signatures among patients who have ADM with ILD (ADM‐ILD) and to discover the biomarkers predicting prognosis.MethodsThe landscape of 42 immune cell phenotypes in the peripheral blood of 82 ADM‐ILD patients and 82 age‐ and sex‐matched healthy donors was assessed by multicolor flow cytometry. Patients were stratified using an unsupervised machine learning method (hierarchical clustering analysis) by immune cell subsets. Multiple Wilcoxon's signed rank tests and supervised machine learning methods were performed to identify important immune cell subsets. Kaplan‐Meier survival analysis with log rank tests was used to create survival curves.ResultsWe identified 2 distinct clusters correlating with different disease activities and clinical outcomes in ADM‐ILD. Cluster 1 was enriched in the activated CD45RA+HLA–DR+CD8+ T cells with decreased CD56dim natural killer cell proportions and showed a higher prevalence of RPILD and higher mortality. In contrast, the other subgroup, cluster 2 (the nonactivated T cell–dominant cluster), displayed favorable clinical outcomes with high survival rates. Our data also revealed that immunophenotype was an independent risk factor associated with 1‐year survival.ConclusionPeripheral immunologic features may have the potential to stratify patients with ADM‐ILD according to different disease severity and clinical outcomes, which may have implications for outcome prediction, pathogenesis study, and therapy selection.
Self‐assembled Cupric Oxide Nanoclusters for Highly efficient chemodynamic therapy
Authors: Jin Xinyu , Zhao Hongxia , Chao Zhicong , Wang Xiaofeng , Zhang Qing , Ju Huangxian , Liu Ying 
Published: June 2022

AbstractChemodynamic therapy (CDT) based on Fenton and Fenton‐like reactions induces cancer cell killing via in situ catalyzing H2O2 and generating highly oxidative hydroxyl radicals (⋅OH) in tumor sites. Their application is not limited by tumor grown depth or hypoxic microenvironment. However, the reaction efficiency is still hampered due to the structure of catalytic agents and the requirement for low pH environment. Here, we design a porous CuO nanocluster (CuO NC) through self‐assembly of oleylamine stabilized CuO NPs (OAm−CuO NPs), and functionalize it with folic acid (CuO NC‐FA) for specific tumor cell targeting. It can catalyze H2O2 with high efficiency in nearly neutral environment. Besides, the porous structure of CuO NC also helps the diffusion of H2O2 to the interior of nanocluster to further improve Fenton‐like reaction efficiency. The convenient synthesis of CuO NC‐FA with good Fenton‐like reaction efficiency at neutral environment demonstrates good chemodynamic therapy effect.
LacOp: A free web‐based lac operon simulation that enhances student learning of gene regulation concepts
Authors: Charczenko Richard , McMahon Madeline , Kandl Kimberly , Rutherford Robert 
Published: June 2022

AbstractHere, we describe a free, web‐based simulation of the lac operon, “LacOp,” that is designed to enhance the learning of prokaryotic gene regulation and pathways in advanced high school and undergraduate genetics courses. This new electronic resource was created by a team of students in an advanced undergraduate course and is hosted online (http://flask-env.rnwhymamqf.us-west-2.elasticbeanstalk.com/lacop). LacOp has a simple web interface compatible with a range of devices, including smartphones. To determine whether the LacOp simulation enhances student learning from traditional instruction, we introduced the lac operon to undergraduate genetics students through a traditional classroom experience followed by use of the LacOp simulation. Students worked on their own using the included tutorial to create and test the effect of various genotypes on E. coli lactose metabolism and regulation. Upon completion of the tutorial, students showed measurable gains in conceptual understanding of the lac operon. These students also reported a generally favorable opinion of the LacOP simulation as a use of their instructional time.
Recombinantl‐Amino Acid Oxidase with Broad Substrate Spectrum for Co‐substrate Recycling in (S)‐Selective Transaminase‐Catalyzed Kinetic Resolutions
Authors: Heinks Tobias , Paulus Jannik , Koopmeiners Simon , Beuel Tobias , Sewald Norbert , Höhne Matthias , Bornscheuer Uwe T. , Fischer von Mollard Gabriele 
Published: June 2022

AbstractChiral and enantiopure amines can be produced by enantioselective transaminases via kinetic resolution of amine racemates. This transamination reaction requires stoichiometric amounts of co‐substrate. A dual‐enzyme recycling system overcomes this limitation:l‐amino acid oxidases (LAAO) recycle the accumulating co‐product of (S)‐selective transaminases in the kinetic resolution of racemic amines to produce pure (R)‐amines. However, availability of suitable LAAOs is limited. Here we use the heterologously produced, highly active fungal hcLAAO4 with broad substrate spectrum. H2O2as byproduct of hcLAAO4 is detoxified by a catalase. The final system allows using sub‐stoichiometric amounts of 1 mol% of the transaminase co‐substrate as well as the initial application ofl‐amino acids instead of α‐keto acids. With an optimized protocol, the synthetic potential of this kinetic resolution cascade was proven at the preparative scale (>90 mg) by the synthesis of highly enantiomerically pure (R)‐methylbenzylamine (>99 %ee) at complete conversion (50 %).
Determination of Amide cis/trans Isomers in N‐Acetyl‐d‐glucosamine: Tailored NMR Analysis of the N‐Acetyl Group Conformation
Authors: Xue Yan , Nestor Gustav 
Published: June 2022

AbstractN‐Acetyl‐d‐glucosamine (GlcNAc) is one of the most common amino sugars in nature, but the conformation of its N‐acetyl group has drawn little attention. We report herein the first identification of NH protons of the amide cis forms of α‐ and β‐GlcNAc by NMR spectroscopy. Relative quantification and thermodynamic analysis of both cis and trans forms was carried out in aqueous solution. The NH protons were further utilized by adapting protein NMR experiments to measure eight J‐couplings within the N‐acetyl group, of which six are sensitive to the H2‐NH conformation and two are sensitive to the amide conformation. For amide cis and trans forms, the orientation between H2 and NH was determined as anti conformation, while a small percentage of syn conformation was predicted for the amide trans form of β‐GlcNAc. This approach holds great promise for the detailed conformational analysis of GlcNAc in larger biomolecules, such as glycoproteins and polysaccharides.
Exploring substance use as rule‐violating behaviour during inpatient treatment of offender patients with schizophrenia
Authors: Sonnweber Martina , Kirchebner Johannes , Günther Moritz Philipp , Kappes Johannes Rene , Lau Steffen 
Published: June 2022

AbstractBackgroundRule‐violating behaviour in the form of substance misuse has been studied primarily within the context of prison settings, but not in forensic psychiatric settings.AimsOur aim was to explore factors that are associated with substance misuse during hospitalisation in patients among those patients in a Swiss forensic psychiatric inpatient unit who were suffering from a disorder along the schizophrenia spectrum.MethodsFrom a database of demographic, clinical and offending data on all residents at any time between 1982 and 2016 in the forensic psychiatric hospital in Zurich, 364 cases fulfilled diagnostic criteria for schizophrenia or a schizophrenia‐like illness and formed our sample. Any confirmed use of alcohol or illicit substances during admission (yes/no) was the dependent variable. Its relationship to all 507 other variables was explored by machine learning. To counteract overfitting, data were divided into training and validation set. The best model from the training set was tested on the validation set.ResultsSubstance use as a secure hospital inpatient was unusual (15, 14%). Prior substance use disorder accounted for so much of the variance (AUC 0.92) that it was noted but excluded from further models. In the resulting model of best fit, variables related to rule breaking, younger age overall and at onset of schizophrenia and nature of offending behaviour, substance misuse as a minor and having records of complications in prior psychiatric treatment were associated with substance misuse during hospitalisation, as was length of inpatient treatment. In the initial model the AUC was 0.92. Even after removal of substance use disorder from the final model, performance indicators were meaningful with a balanced accuracy of 67.95, an AUC of 0.735, a sensitivity of 81.48% and a specificity of 57.58%.ConclusionsSubstance misuse in secure forensic psychiatric hospitals is unusual but worthy of clinical and research consideration because of its association with other rule violations and longer hospitalisation. More knowledge is needed about effective interventions and rehabilitation for this group.
Tortillas made from nixtamalized maize and extruded chickpea flours: A product with improved in vitro nutritional and antihypertensive properties
Authors: Bon‐Padilla Brenda K. , Reyes‐Moreno Cuauhtémoc , Milán‐Carrillo Jorge , Reynoso‐Camacho Rosalía , Gómez‐Aldapa Carlos A. , Gómez‐Favela Mario A. , Gutiérrez‐Dorado Roberto 
Published: June 2022

AbstractBackground and ObjectivesIn this study, tortillas with improved in vitro nutritional and antihypertensive properties were developed using flours produced from nixtamalized maize (NixM) and extruded chickpea (ExtCP). The aims were (1) to find the optimal extrusion conditions to produce optimized ExtCP flour with high values of antioxidant activity (AoxA), total phenolic compounds (TPC), and in vitro protein digestibility (IVPD), and (2) to evaluate the addition effect of 30% of optimized ExtCP flour over the nutritional, technological, sensory y nutraceutical properties of tortillas prepared from commercial NixM flour. A rotatable composite central experimental design with two factors (extrusion temperature [ET] = 50°C–170°C; screw speed (SS) = 50–240 rpm) and five levels was used to optimize the extrusion process.FindingsThe best combination of variables of the extrusion process to produce ExtCP flour was: ET = 143°C/SS = 138 rpm. The tortillas added with ExtCP flour had: proteins = 13.27%, total dietary fiber = 13.40%, protein chemical score = 85.42%, IVPD = 82.01%, calculated protein efficiency ratio (C‐PER) = 1.84, AoxA = 8031 µmol TE/100 g, and sensory acceptability = 8.51 (value located between I like it very much and I like it extremely).ConclusionsThe tortillas made from nixtamalized maize and ExtCP flours have better in vitro nutritional and antihypertensive properties than tortillas prepared from only nixtamalized maize flour.Significance and NoveltyThe addition of optimized ExtCP flour to commercial NixM flour allows obtaining functional tortillas with improved and sensory acceptable in vitro nutritional and antihypertensive properties.
Revealing the Electrochemistry in a Voltaic Cell by In Situ Electron Microscopy
Authors: Li† Hui , Yang† Guang , Chen Jingzhao , Li Mingyu , Su Yong , Dai Qiushi , Ye Hongjun , Guo Baiyu , Geng Lin , Yang Tingting , Wang Jing , Zhang Liqiang , Tang Yongfu , Huang Jianyu 
Published: June 2022

AbstractThe Voltaic Pile, invented by Italian physicist Alessandro Volta in 1799, was the first electrochemical energy storage device created by mankind. It consists of alternatively stacked copper (Cu) and zinc (Zn) metal disks separated by brine soaked cloth cardboard as the electrolyte. Although fabricated more than two centuries ago, the electrochemistry of the Voltaic Cell has not been fully understood. Understanding the microscopic working principle of the Voltaic Cell not only has historic meaning but also provides a foundation for modern battery technologies, corrosion science and other electrochemical processes. Herein an in situ microscopic observation of the electrochemical reactions in a Voltaic Cell comprised of a Cu cathode, Zn anode and an ionic liquid‐based electrolyte was reported. During discharge, Zn stripping initiated from pits formation at the surface of the Zn anode, which then propagated along the longitudinal direction of the nanorod. Concurrently Cu nanoparticles were electrodeposited on the Cu cathode. Atomic scale imaging revealed the formation of zinc fluoride (ZnF2) solid electrolyte interphase (SEI) layer of about 2 nm, which grew semicoherently with the Zn anode and dictates the stripping kinetics. Our studies provide not only an in‐depth understanding of the electrochemistry of the Voltaic Cell, but also a generic technique for in situ studies of metal plating/stripping and corrosion at nanometer to atomic resolution.
Three‐Dimensional Porous MnCo2S4 Microrugby Balls Supported on Carbon Cloth for Efficient Oxygen Evolution Reaction
Authors: Ma Tiantian , Dai Zheng , Shen Xueran , Jiao Qingze , Zhao Yun , Li Hansheng , Feng Caihong 
Published: June 2022

AbstractThe design and development of oxygen evolution electrocatalyst with stable structure and outstanding performance is of great significance for hydrogen production by water electrolysis. Inspired by the high stability of the self‐supported catalyst and the synergistic effect of the bimetallic transition metal catalyst, MnCo2S4 microrugby balls were successfully prepared on carbon cloth by a two‐step hydrothermal method in this work. The prepared MnCo2S4/CC exhibits remarkable electrochemical performance due to the stable self‐supporting design and lavish porous structure, as well as the high inherent electrical conductivity of sulphide. The overpotential of MnCo2S4/CC is only 180 mV at the current density of 10 mA cm−2, which is 161 mV lower than that of MnCo2O4/CC (341 mV). The Tafel slope of MnCo2S4/CC is 145.7 mV dec−1, which is less than that of MnCo2O4/CC (157.5 mV dec−1). The OER performance of MnCo2S4/CC is significantly improved due to its high electrochemically active surface area and conductivity. Density functional theory (DFT) calculations show that MnCo2S4/CC has a higher electron density than MnCo2O4/CC, which indicates that it has better conductivity. These results indicate that it is a feasible method to optimize the performance of the electrocatalysts by combining the large electrochemical surface area provided by the porous structure of the self‐supported catalyst and the large electrical conductivity of the sulphide.
Raman spectroscopy and multivariate analysis for identification and classification of pharmaceutical pain reliever tablets
Authors: Ralbovsky Nicole M. , Smith Joseph P. 
Published: June 2022

AbstractThe utilization of tablets for drug administration is one of the most advantageous and widely used methods of drug delivery. Because of its popular use and incredible importance, understanding, optimizing, and verifying the formulation of tablets are a crucial task. Herein, Raman spectroscopy in combination with chemometrics was used to accomplish two important tasks. First, the identification of the active pharmaceutical ingredient in four different pain reliever tablets was confirmed. Second, partial least squares discriminant analysis (PLS‐DA) was applied to successfully classify Raman spectral data for accurate identification of each pain reliever tablet type. The developed methodology was externally validated by two different approaches, with results indicating the PLS‐DA model could classify Raman spectral data from each of the four pain reliever types with 94.9%–100% sensitivity and specificity levels. The totality of this work can be used for deep understanding of pharmaceutical tablet identification, formulation, and manufacturing processes, thereby impacting the overall production of safe and effective tablets for drug delivery efforts.
The Carbon2Chem® Laboratory in Oberhausen – A Workplace for Lab‐Scale Setups within the Cross‐Industrial Project
Authors: Schittkowski Julian , Zeidler‐Fandrich Barbara , Müller Torsten , Schlögl Robert , Ruland Holger 
Published: June 2022

AbstractWithin the Carbon2Chem® network, basic research is mandatory for a successful implementation and realization of sustainable technologies for CO2 emission reduction. For this purpose, the exchange of knowledge between the project partners in the individual subareas is as essential as obtaining precise data on the fundamental parameters on a laboratory scale in order to transfer them later to large‐scale plants. Therefore, the Carbon2Chem® laboratory offers a platform to gain detailed insights into the individual sub‐processes and to then apply these findings at the technical center in Duisburg.
Tertiary lymphoid structures favor outcome in resected esophageal squamous cell carcinoma
Authors: Li Rutao , Huang Xing , Yang Wenmin , Wang Jifan , Liang Yingkuan , Zhang Te , Mao Qixing , Xia Wenjie , Xu Lin , Xu Xinyu , Dong Gaochao , Jiang Feng 
Published: June 2022

AbstractTertiary lymphoid structures (TLSs) are considered to have a good prognosis in multiple solid tumors. However, the prognostic value of TLS in esophageal squamous cell carcinoma (ESCC) is unknown. In this study, we retrospectively enrolled 185 ESCC patients who underwent surgical resection. Hematoxylin and eosin staining was performed to investigate the presence, the abundance, the maturation, and the location of TLSs. We explored the cellular composition of TLSs using traditional immunohistochemistry in serial sections. The prognostic value of TLSs was investigated by univariate and multivariate analyses. A nomogram was constructed to predict the prognosis. TLS‐positive tumors were infiltrated with more CD45+ leukocytes, CD20+ B cells, CD4+ and CD8+ T cells, and CD11c+ dendritic cells（DCs） compared with negative tumors. Kaplan–Meier curves showed that the presence and the abundance of TLSs were associated with longer disease‐free survival (DFS) (p = 0.0130) and overall survival (OS) (p = 0.0164). In addition, patients with tumors containing more CD20+ B cell infiltration had longer DFS (p = 0.0105) and OS (p = 0.0341). Multivariate analyses demonstrated that the presence of TLSs was an independent prognostic factor for DFS (hazard ratio [HR] = 0.384, p < 0.001) and OS (HR = 0.293, p < 0.001). The nomogram that integrated the tumor stage, histologic grade, and TLS presence had higher prognostic accuracy. Our study suggests that ESCC‐related TLSs can be used as a new biomarker for the prognosis of ESCC patients, and further understanding of their formation and mechanism of induction can provide a possible direction and target for immunotherapy of ESCC.
White Light Generating Molecular Materials: Correlation Between the Amorphous/Crystalline Structure and Nonlinear Optical Properties
Authors: Haust Johannes , Belz Jürgen , Müller Marius , Danilo Klee Benjamin , Link Vasco Jonathan , Hüppe Franziska , Rojas Léon Irán , Christmann Jan , Beyer Andreas , Dehnen Stefanie , Rosemann Nils W. , Pilgrim Wolf‐Christian , Chatterjee Sangam , Volz Kerstin 
Published: June 2022

AbstractThe front cover artwork is provided by Johannes Haust, Jürgen Belz, Kerstin Volz (Philipps‐University Marburg) and Sangam Chatterjee (Justus Liebig University Giessen). The image illustrates the generation of a transmission electron microscopy diffraction pattern from the amorphous adamantane‐type cluster compound [(PhSn)4S6] (Ph=phenyl) as well as the conversion of red light from a continuous wave infrared laser into directed white light when propagating through the sample. Cover design by Elisa Monte. Read the full text of the Research Article at 10.1002/cptc.202200071.