bluuebunny/crossref_metadata_2025_split huggingface dataset:
Heterologous production of basidiomycetous peptidases to decrease sodium chloride in food
Authors: Vorwerk Kirsten , Berger Ralf G. 
Published: June 2023

In the past, the topic of excessive salt consumption associated with various chronic diseases became a focus of nutritional science. Enzymes such as hydrolases and specifically peptidases are widely used in industry since they do not require cofactors, are often stable at high pH values, and have a broad cleavage specificity. Thus, a new approach to use peptidases would be the generation of L‐arginyl dipeptides, which do not have a taste on their own, but are able to enhance the salty taste. This thesis should focus on the isolation and characterisation of arginyl‐specific peptidase genes from basidiomycetes to generate these dipeptides.First, various peptidase genes from Trametes versicolor, Phanerochaete chrysosporium and Schizophyllum commune were isolated and expressed in Escherichia coli or Komagataella phaffii. The serine (ABB73029) peptidase from P. chrysosporium and the aspartate peptidase from T. versicolor (EIW62808) were successfully purified. Activity assays showed that the aspartate peptidase from T. versicolor is not an arginyl‐specific peptidase, while the analysis of cleavage sites indicates that the serine peptidase from P. chrysosporium is an exopeptidase. Next, 29 basidiomycetes were cultivated over 24 days in minimal medium with 1 % gluten and analysed regarding their endo‐ and exopeptidase activity. Out of 29 fungi, five interesting species with arginyl‐specific peptidase activity were chosen, namely Agrocybe aegerita, Fomitop‐ sis pinicola, Flammulina velutipes, Hypholoma sublateritium and Pleurotus eryngii. After purification of the culture supernatant using size exclusion chromatography, active fractions were used to hydrolyse the substrate casein, and cleavage products were analysed. Cleavage sites were only detected for A. aegerita, F. velutipes and P. eryngii. Beside arginyl‐specific cleavage sites also a high amount of undesired exopeptidase cleavage sites was determined assuming that these peptidases are probably exopeptidases rather than arginyl‐specific peptidases.Generation of salt taste enhancing dipeptides should finally be achieved with a dipeptidyl‐ peptidase V (DPPV) from Pleurotusfloridanus. PflDPPV was heterologously produced in E. coli, had optima at pH 8.5 and 60 °C and was not completely inhibited by the tested peptidase inhibitors.
Benchmark and strategy development for microbial fuel cells in industrial wastewater treatment
Authors: Brunschweiger Sarah Rita Maria , Hofmann Thomas 
Published: June 2023

The chemical energy hidden in wastewater can be extracted, turning an energy‐intensive treatment process into an energy‐independent one. However, conventional aerobic treat‐ ment is very energy intensive, and anaerobic treatment requires a post‐treatment step to meet stringent discharge requirements. Therefore, Microbial Fuel Cells (MFCs) have attracted a lot of attention because of their ability to extract electrical energy directly from wastewater during the treatment process. Since combustion losses can be avoided, theoretically the greatest energy value can be obtained from the organic load. However, most MFC research is currently still taking place on a laboratory scale in the treatment of synthetic or municipal wastewater. Commercialization of MFC technology will require large‐scale plants, for which a suitable MFC design and operation concepts must first be identified, since neither configuration nor operating system has been clearly established yet. In addition, no specific concepts and application fields currently exist for the treat‐ ment of industrial wastewater.Consequently, with regard to MFCs in industrial wastewater treatment, the aim of this work is to develop a benchmark that serves for modeling the required overall efficiency of MFCs and to identify the most relevant key factors in order to derive enhancement strate‐ gies. By providing an overview of current MFCs in industrial wastewater treatment and developing a benchmark, the targets for long‐term operation of MFCs can be established allowing critical factors for design and operation to be identified. The resulting enhance‐ ment strategies were validated and the overall evaluation with the developed benchmark allowed an assessment regarding the commercialization potential.Compared to the first MFC design (MFC 1.0), the enhanced MFC design (MFC 2.0) increased the power density by a factor of up to 11 and extended the long‐term stability to one year by increasing the specific cathode surface area and reducing the electrode spacing in conjunction with avoiding fiber clogging on the anode side. In addition to using beneficial brewery wastewater with high content of easily degradable organic acids and high conductivity, the performance of the MFC was further stabilized and improved by changing the operating mode to continuous operation and reducing the hydraulic re‐ tention time to 6 h, resulting in a mean organic removal rate of 6.5 ± 1.9 kg/(m3 · d). Although the overall energy efficiency is low compared to anaerobic treatment, the enor‐ mous wastewater treatment potential forms the basis for MFCs to become an alternative to conventional treatment technologies if self‐sufficient treatment is targeted. Due to the wide range of operating conditions and the modularity of stack systems, MFCs can become a promising option especially for industrial wastewater treatment.
Effect of N‐Aryl Para‐Benzhydryl Substituent on the Thermal Stability of α‐Diimine Nickel Catalyst
Authors: Wang Cheng , Wang Dan , Xu Tao , Zhang Qisheng , Fu Zhisheng 
Published: June 2023

AbstractThe thermal stability of α‐diimine nickel catalysts has always been the focus of research. The introduction of large groups in the backbone or N‐aryl ortho‐position is a relatively mature solution. However, the question of whether the N‐aryl bond rotation is a factor affecting the thermal stability of nickel catalysts is still open. In this work, the effects of N‐aryl para‐benzhydryl substitutes on catalyst thermal stability are investigated, and the results of ethylene polymerization and the factors affecting thermal stability (steric effect, electronic effect, five‐membered coordination ring stability, N‐aryl bond rotation, etc.) are systematically analyzed. It is believed that the introduction of large steric hindrance groups at the N‐aryl para‐position hinders the rotation of the N‐aryl bond. This obstacle effect is beneficial to improving catalyst thermal stability, and the obstacle capacity is weakened with the increase of ortho‐substituent size.
A strategy for avoiding spurious localized buckling modes in topology optimization
Authors: Ferrari Federico , Sigmund Ole 
Published: June 2023

SummaryWe introduce a strategy preventing the occurrence of spurious modes in the spectrum computed by linearized buckling analysis in the context of topology optimization. Spurious buckling modes may appear in low density regions, a well‐known and largely discussed phenomenon. However, localized modes may also appear in solid areas, where stress concentrations occur. This second phenomenon, which is due to the inherent limitations of the linearized buckling analysis when used for complex stress states, is hardly addressed in the topology optimization literature. The remedy we propose makes use of elementary operations in the topology optimization framework: filtering and erosion, but now applied to the stress field. We show how this simple strategy helps mitigating the occurrence of spurious modes, in turn regularizing the optimization process towards high performance designs, which are then verified by nonlinear analysis.
The prediction of effort–reward imbalance for reward motivation
Authors: Pan Yi‐ming , Hu Hui‐xin , Wang Ling‐ling , Wang Hui , Lui Simon S. Y. , Huang Jia , Chan Raymond C. K. 
Published: June 2023

AbstractThis sequential mediation analysis study examined how the baseline effort–reward imbalance (ERI) would predict reward motivation 1 year later in 435 college students. We found that negative/disorganized schizotypal traits and anticipatory pleasure experience together mediate the prediction of ERI for reward motivation.
Permeability in barrier membranes: Comparison between experiments, direct calculations, and analytical models
Authors: Demoor Rodrigo , Tomba J. Pablo 
Published: June 2023

AbstractThis paper compares direct calculations, experimental data and analytical models in materials with controlled barrier microstructure. Confocal Raman was used to follow mass transport of a penetrant, hexadecanol (HDOL), through the barrier structure. produced by carving holes in specific positions and orientations in a polydimethylsiloxane (PDMS) matrix. Finite element method (FEM) was used to predict maps of HDOL concentration around the obstacles, which were directly compared to Raman data. Effective diffusion coefficients were obtained in homogeneized microstructures of slender obstacles in diluted and semi‐concentrated obstacles regimes. Results were compared with predictions of simple analytical models: Nielsen, Lape, those derived from the ideas of Bharadwaj (Greco; Greco and Maffezzolli), and those developed from FEM simulations (Minelli et al. and Dondero et al.). For the first time, predictions of these widely used analytical models could be tested against well‐controlled barrier membranes. The influence of obstacle orientation, size polydispersity and eventual aggregation, all features occurring in real polymeric nanocomposites are analyzed. Some limitations about the use of simple analytical models to interpret permeability data in real nanocomposites are discussed.
Direct hydrogenation of nitrile butadiene rubber latex using M41 catalyst
Authors: Liu Junjie , Jia Mingqi , Yuan Fei , Hong Zitong , Tong Weichao , Zheng Chengzhuo , Wang Chuanqi , Wang Hui 
Published: June 2023

AbstractHydrogenated nitrile butadiene rubber (HNBR) is a high‐performance elastomer widely used in the petrochemical and automotive industries. A ruthenium‐based catalyst, namely [1,3‐bis(2,4,6‐trimethylphenyl)‐2‐imidazolidinylidene]‐[2‐[[(4‐methylphenyl)imino]methyl]‐4‐nitrophenoyl]chloro[3‐phenylindenylidene]ruthenium(II) (M41), was investigated for the direct hydrogenation of NBR latex. The catalytic selectivity for the hydrogenation of CC bond instead of CN group was confirmed by both Fourier transform infrared and 1H NMR spectroscopies. The effects of reaction conditions (such as temperature, pressure, catalyst levels, agitation speed and solid content) on the hydrogenation reaction were examined, and hydrogenation products with over 95 mol% conversion were obtained for only 3 h with a catalyst/NBR ratio of 0.05 wt% and no gel was formed within HNBR. The results suggest that the current limitations in the hydrogenation of NBR latex could be addressed with this catalyst. © 2023 Society of Industrial Chemistry.
On the nonexistent Nobel Prizes for two pioneers of modern physical organic chemistry: Sir Christopher K. Ingold and Saul Winstein†
Authors: Seeman Jeffrey I. , Restrepo Guillermo 
Published: June 2023

AbstractThe careers of two pioneers of modern physical organic chemistry, Sir Christopher K. Ingold and Saul Winstein, are discussed and compared. Despite the fact that Ingold received 112 nominations from 77 nominees for the Nobel Prize in Chemistry (NPch), he never received that award. Winstein, also a non‐recipient of the NPch, died prematurely at the age of 57. In his last 3 years, Winstein received 22 nominations from 18 nominators, seven of whom received or would receive the NPch themselves. Analyses of the Nobel Nomination Archive along with other evidence are used to explain Ingold's experience. A detailed examination of Winstein's career along with relevant historical data suggests that Winstein was a highly probable Nobelist had he lived just a few years longer. The relationship of Ingold's and Winstein's careers and the politics of the Nobel Prize selection process including the possibility that they would have shared a Nobel Prize are presented.
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration
Authors: Saqib Muhammad , Mubashir Tayyaba , Tahir Mudassir Hussain , Javed Muqadas , Hameed Asima , Aziz Asad , Sayed Shaban R. M. , El‐ansary Hosam O. 
Published: June 2023

AbstractOrganic molecules have been extensively utilized in various applications including materials science, chemical, and biomedical fields. Traditionally, the design of organic molecules is achieved through experimental approaches, guided by conceptual insights, intuition, and experience. Although these experimental approaches have been successfully utilized to unveil various high‐performance materials, these methods show serious limitations due to vast design space and the ever‐increasing demand for organic molecules (new materials). Artificial intelligence with computer science is used by modern researchers to design materials with better performance and for predicting the properties of new materials. Herein, benzofuran‐based building blocks are used as a standard molecule to search for new building blocks. Similarity analysis is performed to screen/search potential candidates for photodetectors based on the chemical structural similarity. Extended‐connectivity fingerprints (ECFPs) are used for the similarity analysis. The virtual libraries of unique monomers are enumerated. The breaking retro‐synthetically interesting chemical substructures (BRICS) method is also used to design building blocks by automatically decomposing and combining monomers in enumerated libraries. Moreover, this work offers a potential way to identify new monomers for photodetectors cost‐effectively and rapidly.
Combined analytical and molecular dynamics model of electrocaloric effect in poly(VDF‐co‐TrFE) copolymer
Authors: Sultanov Vadim I. , Atrazhev Vadim V. , Dmitriev Dmitry V. 
Published: June 2023

AbstractA combined analytical and molecular dynamics model for the electrocaloric effect in ferroelectric poly(vinylidene difluoride‐co‐trifluoroethylene) copolymer (poly(VDF‐co‐TrFE)) is developed. The model calculates the polymer polarization, , and temperature change under adiabatic electric field variation, , as functions of temperature. An analytical component of the model is based on the Landau phenomenological theory adapted for modeling of the first order phase transitions in a polymer crystal from a ferroelectric β phase to a paraelectric conformationally disordered (condis) phase. Parameters of the free energy functional are calibrated through molecular dynamics simulations of poly(VDF‐co‐TrFE) perfect crystal. Random orientation and the scatter of the phase transition temperature for various crystallites in a real amorphous‐crystalline polymer are incorporated into the model. Comparison of the model prediction with experimental data shows good agreement for while the model overestimates the value of by approximately 2.5 times. We attribute this discrepancy to the presence of structural defects in real polymer crystallites, which reduces the entropy change under the phase transition compared to the perfect crystal simulated in our molecular dynamics approach. The theoretical limit of calculated by the model indicates that can be increased up to 3 times compared to the currently observed experimental value of .
Conditional survival does not improve over time in metastatic castration‐resistant prostate cancer patients undergoing docetaxel
Authors: Modonutti Daniele , Majdalany Sami E. , Butaney Mohit , Davis Matthew J. , Corsi Nicholas , Sood Akshay , Trinh Quoc‐Dien , Cole Alexander P. , Rogers Craig G. , Novara Giacomo , Abdollah Firas 
Published: June 2023

AbstractPurposeTo investigate the conditional overall survival (OS) of metastatic castration‐resistant prostate cancer (mCRPC) patients receiving docetaxel chemotherapy.MethodsWe used deidentified patient‐level data from the Prostate Cancer DREAM Challenge database and the control arm of the ENTHUSE 14 trial. We identified 2158 chemonaïve mCRPC patients undergoing docetaxel chemotherapy in the five randomized clinical trials. The 6‐month conditional OS was calculated at times 0, 6, 12, 18, and 24 months from randomization. Survival curves of each group were compared using the log‐rank test. Patients were then stratified into low‐ and high‐risk groups based on the median predicted value of our recently published nomogram predicting OS in mCRPC patients.ResultsNearly half (45%) of the study population was aged between 65 and 74 years. Median interquartile range prostate‐specific antigen for the overall cohort was 83.2 (29.6–243) ng/mL, and 59% of patients had bone metastasis with or without lymph node involvement. The 6‐month conditional survival rates at 0, 6, 12, 18, and 24 months for the entire cohort were 93% (95% confidence interval [CI]: 92–94), 82% (95% CI: 81–84), 76% (95% CI: 73–78), 75% (95% CI: 71–78), and 71% (95% CI: 65–76). These rates were, respectively, 96% (95% CI: 95–97), 92% (95% CI: 90–93), 84% (95% CI: 81–87), 81% (95% CI: 77–85), and 79% (95% CI: 72–84) in the low‐risk group and 89% (95% CI: 87–91), 73% (95% CI: 70–76), 65% (95% CI: 60–69), 64% (95% CI: 58–70), and 58% (95% CI: 47–67) in the high‐risk group.ConclusionThe conditional OS for patients undergoing docetaxel chemotherapy tends to plateau over time, with the main drop in conditional OS happening during the first year from initiating docetaxel treatment. That is the longer a patient survives, the more likely they are to survive further. This prognostic information could be a useful tool for a more accurate tailoring of both follow‐up and therapies.Patient SummaryIn this report, we looked at the future survival in months of patients with metastatic castration resistant prostate cancer on chemotherapy who have already survived a certain period. We found that the longer time that a patient survives, the more likely they will continue to survive. We conclude that this information will help physicians tailor follow‐ups and treatments for patients for a more accurate personalized medicine.
p‐Aminobenzoic acid inhibits the growth of soybean pathogen Xanthomonas axonopodis pv. glycines by altering outer membrane integrity
Authors: Jiang Yong‐Hui , Liu Ting , Shi Xin‐Chi , Herrera‐Balandrano Daniela D , Xu Mei‐Ting , Wang Su‐Yan , Laborda Pedro 
Published: June 2023

AbstractBACKGROUNDp‐Aminobenzoic acid (pABA) is an environmentally friendly bioactive metabolite synthesized by Lysobacter antibioticus. This compound showed an unusual antifungal mode of action based on cytokinesis inhibition. However, the potential antibacterial properties of pABA remain unexplored.RESULTSIn this study, pABA showed antibacterial activity against Gram‐negative bacteria. This metabolite inhibited growth (EC50 = 4.02 mM), and reduced swimming motility, extracellular protease activity, and biofilm formation in the soybean pathogen Xanthomonas axonopodis pv. glycines (Xag). Although pABA was previously reported to inhibit fungal cell division, no apparent effect was observed on Xag cell division genes. Instead, pABA reduced the expression of various membrane integrity‐related genes, such as cirA, czcA, czcB, emrE, and tolC. Consistently, scanning electron microscopy observations revealed that pABA caused major alternations in Xag morphology and blocked the formation of bacterial consortiums. In addition, pABA reduced the content and profile of outer membrane proteins and lipopolysaccharides in Xag, which may explain the observed effects. Preventive and curative applications of 10 mM pABA reduced Xag symptoms in soybean plants by 52.1% and 75.2%, respectively.CONCLUSIONSThe antibacterial properties of pABA were studied for the first time, revealing new insights into its potential application for the management of bacterial pathogens. Although pABA was previously reported to show an antifungal mode of action based on cytokinesis inhibition, this compound inhibited Xag growth by altering the outer membrane's integrity. © 2023 Society of Chemical Industry.
Probing the spin states of tetra‐coordinated iron(II) porphyrins by their vibrational and pre K‐edge x‐ray absorption spectra
Authors: Mukhopadhyaya Aritra , Sharma Munish , Oppeneer Peter M. , Ali Md. Ehesan 
Published: June 2023

AbstractTetra‐coordinated iron(II) porphyrins are observed in triplet (intermediate spin, IS) ground state with low‐lying quintet (high spin, HS) and singlet (low spin, LS) excited states. It is well known in the literature that the bond distances are dependent on the spin state such that the distances are larger for HS compared to the LS/IS states. This implies the existence of strong magneto‐structural correlations. Herein, the possibility to obtain the spin‐state information for a series of tetra‐coordinated square planar iron(II) porphyrin complexes have been explored by exploiting the magneto‐structural correlations obtained from first principle calculations. The spin‐state dependent nature of the chemical bonds and spin polarization on the N‐atoms play a crucial role in the vibrational dynamics of the central Fe‐atom. Theoretical nuclear resonance vibrational spectroscopy (NRVS) is adopted to investigate the vibrational dynamics and the Fe‐atom associated spectral peaks and their spin‐dependent features. We find that NRVS studies along with iron pre‐K‐edge x‐ray absorption analysis convincingly provide the information on the spin state, which could be utilized to identify the spin states without adopting any magnetic probes.
One‐stop‐shop: Lung cancer and pheochromocytoma diagnosed by robotic‐assisted bronchoscopy and EBUS scope on a single endoscopic event
Authors: Koratala Anoop , Chandra Nikitha C. , Yu Lee‐Mateus Alejandra , Abia‐Trujillo David , Hazelett Britney N. , Reisenauer Janani , Chadha Ryan , Fernandez‐Bussy Sebastian 
Published: June 2023

AbstractLung cancer is the deadliest cancer worldwide, therefore, early and prompt diagnosis is essential for better patient outcomes. It is known to have a high predilection for metastasis to the adrenal glands; however, two‐thirds of adrenal masses in patients with lung cancer will turn out to be benign, so timely detection is crucial. We present a case of a lung squamous cell carcinoma diagnosed by shape‐sensing robotic‐assisted bronchoscopy (ssRAB), negative mediastinal and hilar staging with endobronchial ultrasound (EBUS) and transbronchial needle aspiration (TBNA), and a pheochromocytoma diagnosed through endoscopic ultrasound with bronchoscope (EUS‐B) fine needle aspiration (FNA) all in the same endoscopic procedure.
Immunoinformatics applications in the development of therapeutic vaccines against human papillomavirus‐related infections and cervical cancer
Authors: Matos Alexandre Santos , Invenção Maria da Conceição Viana , Moura Ingrid Andrêssa de , Freitas Antonio Carlos de , Batista Marcus Vinicius de Aragão 
Published: June 2023

AbstractThe human papillomavirus (HPV) represents the most prevalent sexually transmitted infectious agent worldwide. HPV penetrates the epithelium through microlesions and establishes an infectious focus that can lead to the development of cervical cancer. Prophylactic HPV vaccines are available, but do not affect already‐established infections. Using in silico prediction tools is a promising strategy for identifying and selecting vaccine candidate T cell epitopes. An advantage of this strategy is that epitopes can be selected according to the degree of conservation within a group of antigenic proteins. This makes achieving comprehensive genotypic coverage possible with a small set of epitopes. Therefore, this paper revises the general characteristics of HPV biology and the current knowledge on developing therapeutic peptide vaccines against HPV‐related infections and cervical cancer.