bluuebunny/crossref_metadata_2025_split huggingface dataset:
Exploring the Substrate Switch Motif of Aromatic Ammonia Lyases
Authors: Brack Yannik , Sun Chenghai , Yi Dong , Bornscheuer Uwe T. 
Published: September 2023

AbstractAromatic ammonia lyases (AALs) are important enzymes for biocatalysis as they enable the asymmetric synthesis of chiral l‐α‐amino acids from the corresponding α,β‐unsaturated precursors. AALs have very similar protein structures and active site pockets but exhibit strict substrate specificity towards tyrosine, phenylalanine, or histidine. Herein, through systematic bioinformatics and structural analysis, we discovered eight new motifs of amino acid residues in AALs. After introducing them – as well as four already known motifs – into different AALs, we learned that altering the substrate specificity by engineering the substrate switch motif in phenylalanine ammonia lyases (PALs), phenylalanine/tyrosine ammonia lyases (PTALs), and tyrosine ammonia lyases (TALs) was only partially successful. However, we discovered that three previously unknown residue combinations introduced a substrate switch from tyrosine to phenylalanine in TAL, which was converted up to 20‐fold better compared to the wild‐type TAL enzyme.
Retrograde balloon hemostasis
Authors: Ungureanu Claudiu , Leone Pier Pasquale , Colletti Giuseppe , Gasparini Gabriele L. 
Published: September 2023

AbstractDespite improvements in current devices and techniques for complex chronic total occlusion (CTO) percutaneous coronary intervention (PCI), procedural complications, including coronary perforation, still occur and could be life‐threatening. A patient with a history of multivessel coronary artery disease and a CTO of the right coronary artery (RCA) underwent successful retrograde crossing of an RCA CTO. After wiring the CTO body and lesion dilatation, a drug‐eluting stent was implanted in the distal RCA toward the posterior descending artery. A large Ellis type III perforation occurred at the distal edge of the stent. Septal crossing with a balloon and tamponade of the perforation site through the retrograde collaterals followed, as the RCA was not suitable to accommodate easily both the covered stent and the balloon simultaneously. This case report presents a novel approach the “septal retrograde ping‐pong” technique, which demonstrates successful treatment of coronary perforations by utilizing a retrograde approach through a septal collateral. This technique proves to be effective in situations where the conventional antegrade balloon or covered stent delivery methods are not feasible or unsuccessful. This innovative approach offers a promising alternative for managing challenging cases of coronary perforations, providing new insights and potential solutions for interventional cardiologists.
Improving Low‐Temperature CO2 Methanation by Promoting Ni‐Al LDH‐Derived Catalysts with Alkali Metals
Authors: Dias Yan Resing , Bernardi Fabiano , Perez‐Lopez Oscar W. 
Published: September 2023

AbstractFossil fuel depletion and environmental impacts caused by greenhouse gas emissions such as CO2 are significant issues securing nature preservation within a sustainable economy. CO2 methanation is a promising process to mitigate CO2 emissions and reuse it to produce CH4, serving as fuel, chemical feedstock, and energy source. A series of LDH‐derived Ni‐Al catalysts promoted by Li, Mg, Ca, and La were prepared via co‐precipitation. Characterization by N2 physisorption, X‐ray diffraction (XRD) and photoelectron spectroscopy (XPS), as well as thermal techniques such as temperature programmed reduction (H2‐TPR), desorption (CO2‐TPD, H2‐TPD), and oxidation (TPO) analyses were performed. Low‐temperature catalytic tests (200–400 °C) revealed that alkali metal modification improves performance even at 200 °C, where the Ni55Ca11Al33 catalyst achieved 74 % CO2 conversion with 100 % CH4 selectivity by enhancing basicity and metal‐support interaction, high Ni dispersion and small crystallite sizes, providing proper sites to adsorb and activate CO2. Moreover, the catalysts presented excellent resistance to deactivation, maintaining high stability during 10 h on stream. These results prove that Ni‐Al mixed oxides, LDH‐derived catalysts performances can be further improved by incorporating alkali metals into less energy‐spending, low‐temperature CO2 methanation processes.
Unveiling the Collaborative Strategy and Synergistic Effects of Pd/V2O5‐fAC towards Glycerol Electrooxidation
Authors: Matthews Thabo , Chabalala Makhaokane Paulina , Mbokazi Siyabonga Patrick , Dolla Tarekegn Heliso , Mugadza Kudzai , Mashola Tebogo Abigail , Zikhali Memory , Gwebu Surprise Sandile , Carleschi Emanuela , Doyle Bryan Patrick , Maxakato Nobanathi Wendy 
Published: September 2023

AbstractA series of Pd nanoparticles supported on V2O5 immobilized on functionalized carbon, % Pd (1, 3, and 5) and % V2O5 (10, 20, and 30), were prepared by sodium borohydride‐assisted microwave polyol synthesis for glycerol oxidation reaction (GlyOR) in an alkaline medium. Electrocatalysts loading, temperature, V2O5 immobilization, and their synergistic effect on the electrocatalytic performance are systematically studied. The electrocatalysts′ morphology and electronic properties were investigated using X‐ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, Transmission electron microscopy, and X‐ray photoelectron spectroscopy. A significantly improved GlyOR is observed with increased V2O5 content and Pd percentage. The 5 %Pd/30 %V2O5‐fAC showed the highest mass activity of 2157.3 mA . mgPd−1, a more negative onset potential of 0.62 VRHE, versus the commercial equivalent, and possessed high stability and durability. The increase in electrocatalytic activity is attributed to the effective immobilization of V2O5 on fAC efficient synergism between Pd and V2O5, strong metal support interaction (SMSI), and great exposure of the electroactive sites. The results herein contribute significantly to the understanding of the physicochemical and electrochemical effects of metal oxide immobilization, microwave irradiation, % Pd/% Metal oxide optimization, and SMSI on metal oxide‐carbon hybrid electrocatalysts for GlyOR, opening new avenues for fabricating high‐performance direct alkaline glycerol fuel cells.
Dealing with Significant Noise Levels in Vibration‐based Bridge Health Monitoring? A novel ARMA+Noise algorithm in the Frisch Scheme Context
Authors: Zonzini Federica , Castaldi Paolo , De Marchi Luca 
Published: September 2023

AbstractSystem Identification (SysId) refers to an ensemble of methodologies, as the ones built on statistical autoregressive models, which are among the most effective tools for spectral analysis and, by extension, for vibration‐based assessment. However, the application of standard SysId strategies might be hampered by the non‐negligible levels of noise dominating in harsh environments (or those intrinsic to electronic devices). This is especially true in bridge‐related applications, where faint modal components at low frequency are very common. To this end, the ARMA+Noise algorithm is proposed in this work, which is built on a novel frequency‐domain adaptation of the Autogressive with Moving Average (ARMA) model in the Frisch scheme context: the technique is superior in that it can ensure the best trade‐off between the frequency resolution and the hidden signal noise to be identified. A dedicated workflow has been developed, that extracts the ARMA model parameters by combining the advantages of the AR+Noise identification method with the Graupe's algorithm. The validity of the proposed technique has been tested on the Z24 bridge dataset, showing that the ARMA+Noise solution can properly identify the first four modes of the structure, even when the signal‐to‐noise ratio is low.
Importance of Digitalization and Standardization for Bridge and Tunnel Monitoring and Predictive Maintenance
Authors: Weise Matthias , Böhms Michel , Allaix Diego , Sánchez‐Rodríguez Ana , Rigotti Mattia 
Published: September 2023

AbstractThe Horizon 2020 IM‐SAFE project aims to provide input for a mandate for further CEN standardization towards the use of inspection, monitoring and testing for the safety assessment of bridges and tunnels and the implementation of predictive maintenance strategies. Although the focus of this project is on the engineering domain, the use of digitalization is a necessity for the effective and efficient implementation of the proposed work‐ and dataflows. This paper shows what topics related to digitalization are of particular interest, explains the state‐of‐the‐art in those areas and discusses the need and readiness for further ICT standardization. In particular, it focuses on the importance of data interoperability and emphasizes the challenge to consolidate, reuse and harmonize existing standards from BIM, GIS and IoT, rather than developing new standards.
Seismic Response of RC Bridge considering scour effect: A Case Study of Kathmandu Valley
Authors: Shrestha Ashish , Shrestha Bipin , Sahani Kameshwar 
Published: September 2023

AbstractBridge foundation scour is one of the major problems for bridges in Nepal. Kathmandu Valley, which is the main economic hub and capital of Nepal lies in a seismically active zone. In this study, a bridge spanning over Bagmati River in the Valley is studied as a reference bridge to assess seismic response of the typical bridge affected by scouring. Modal analysis of the bridge revealed the bridge becomes more flexible when the scour depth of over 2 m is considered. A series of pushover analysis is conducted on the bridge pier with varying level of scour damage. It is observed that with increasing scour the damages are transferred from the bridge piers to the piles. The nonlinear time history analysis revealed that scouring could have beneficial impact in response of pier at the cost of the piles. Scouring also increased the bearing responses and relative displacement between adjacent bridge decks, abutment and deck thus increasing the probability of bearing failure and deck unseating, respectively. Moreover, more frequent pounding occurrences were also observed leading to more severe localized damages at bridge joints.
Chasing Turns and Twists: Unraveling the One‐Step Synthesis, Intricate Pathways, and Structural Revelations of N‐Aryl Aza‐quasi[8]circulenes
Authors: Mallick Sudesh , Kollimalaian Kalidass , Chetti Prabhakar , Parthasarathy Venkatakrishnan 
Published: September 2023

AbstractAn efficient one‐step synthesis of N‐Aryl aza‐quasi[8]circulenes is reported starting from bis(biaryl)carbazoles. The intermediacy of N‐aryl aza[7]helicene is investigated, and the Scholl oxidative cyclization route is invoked here to overcome the large strain during the formation of N‐aryl aza‐quasi[8]circulenes from N‐aryl aza[7]helicene. Notably, this transformation occurs without the need for directing groups and proceeds from a more helical to a less helical pathway. Both the N‐aryl aza[7]helicene and N‐aryl aza‐quasi[8]circulene are confirmed by single crystal X‐ray structural analysis. The enantiomers of N‐aryl aza[7]helicene are separated by chiral HPLC and analyzed by circular dichroism spectroscopy to investigate their chiroptical properties. However, N‐aryl aza‐quasi[8]circulene racemizes rapidly. The radical cations generated from aza‐quasi[8]circulene through chemical oxidation exhibit broad absorption in the near‐IR region and air stability up to 24 h. Optical and electrochemical studies with aza[7]helicene and aza‐quasi[8]circulene derivatives highlight their potential in organic electronic devices.
Metal‐Free Photocatalytic [4+2] Annulation of Acrylamides with 2‐Benzyl‐2‐bromocarbonyls to Assemble Tetralin‐1‐carboxamides
Authors: Li Weicai , Tan Lu , Chen Yijun , Liu Rui , Qi Zhongyu , Yuan Shixuan , Huang Zhanwen , Wei Siping , Du Xi , Yi Dong 
Published: September 2023

Comprehensive SummaryTetralin‐1‐carboxamides are frequently incorporated in myriad medicinally important molecules. However, their existing synthetic routes not only suffer from some drawbacks such as tedious procedures, harsh reaction conditions, narrow substrate scope, low yields, and environmental problems, but are also based upon the elaboration of uneasily available non‐linear tetralin derivatives. Herein, we describe a metal‐ and additive‐free visible light‐induced [4+2] annulation of two simple linear starting materials, namely acrylamides and 2‐benzyl‐2‐bromocarbonyls, through a cascade C(sp3)−Br/C(sp2)−H bond cleavage, double C−C bond formation, and aromatization sequence. The developed protocol provides a convenient, efficient, and green approach to a variety of tetralin‐1‐carboxamide derivatives with good functional group compatibility. Importantly, the resulting products could also undergo the LiCl‐mediated mono‐decarboxylative cyclization process to further furnish the architecturally novel bridged polycyclic imides with excellent cis‐diastereoselectivities.
Risk of malignancy in renal biopsy: A review
Authors: Renshaw Andrew A. , Pitman Martha B. 
Published: September 2023

AbstractThe risks of malignancy for cytologic categories in renal biopsy specimens differ from the risks in most other sites. There are obvious areas in which cytopathologists can do better at classifying these cases, and the routine use of immunohistochemistry and core‐needle biopsy may improve the accuracy of the classification of these specimens.
Thyroid FNA cytology: Impact of the COVID‐19 pandemic and vaccination in a Brazilian series
Authors: de Andrade Natal Rodrigo , Bedin Afonso Resende , Giongo Aline Alencar , Dias Everton Mesquita , Paschoalini Rafael Bispo , Volpato Arthur Henrique Cunha , Melo André Luís Alves de , Santos Caio de Carvalho , Delgado Ana Lídia Jacintho , Dufloth Rozany Mucha , Soares Fernando Augusto , da Cunha Santos Gilda 
Published: September 2023

AbstractBackgroundThe coronavirus disease 2019 pandemic prompted changes in medical practice, with a reduction in cytopathology volumes and a relative increase in the malignancy rate during lockdown and the initial postlockdown period. To date, no study has evaluated the impact of these changes on the volume of rapid on‐site evaluation (ROSE) or on the frequency of cases according to The Bethesda System for Reporting Thyroid Cytopathology (TBSRTC) categories after vaccination.MethodsUltrasound‐guided thyroid fine‐needle aspiration (FNA) and ROSE assessments performed from January 2019 to May 2022 were evaluated retrospectively according to TBSRTC categories for three periods: prepandemic (period 1), from transmission to expansion (period 2), and after vaccination (period 3).ResultsThere were 7531 nodules from 5815 patients. FNA cases increased throughout the pandemic despite a drop during lockdown. The frequency of TBSRTC categories changed. Nondiagnostic cases had an increase of 18.1% in period 2 and 76.2% after vaccination compared with prepandemic levels. Malignant cases increased from 2.3% to 4.2% in period 2 and to 5.1% in period 3, representing increases of 83.1% and 121.2%, respectively, compared with period 1. Data corrected by time showed increases in categories IV, V, and VI and a decrease in benign nodules during the two pandemic periods. ROSE was performed in 787 cases during the prepandemic period, and there were decreases of 29.4% and 22.8% in periods 2 and 3, respectively. The ROSE‐to‐category I ratio was reduced significantly after vaccination.ConclusionsIncreased volume with sustained lower benign rates and higher malignant rates before and after vaccination indicate better selection of patients for FNA. A worse adequacy rate was correlated with a decrease in the number of ROSE assessments.
Computational performance of musculoskeletal simulation in OpenSim Moco using parallel computing
Authors: Denton Alex N. , Umberger Brian R. 
Published: September 2023

AbstractOptimal control musculoskeletal simulation is a valuable approach for studying fundamental and clinical aspects of human movement. However, the high computational demand has long presented a substantial challenge, creating a need to improve simulation performance. The OpenSim Moco software package permits musculoskeletal simulation problems to be solved in parallel on multicore processors using the CasADi optimal control library, potentially reducing the computational demand. However, the computational performance of this framework has not been thoroughly examined. Thus, we aimed to investigate the computational speed‐up obtained via multicore parallel computing relative to solving problems serially (i.e., using a single core) in optimal control simulations of human movement in OpenSim Moco. Simulations were solved using up to 18 cores with a variety of temporal mesh interval densities and using two different initial guess strategies. We examined a range of musculoskeletal models and movements that included two‐ and three‐dimensional models, tracking and predictive simulations, and walking and reaching tasks. The maximum overall parallel speed‐up was problem specific and ranged from 1.7 to 7.7 times faster than serial, with most of the speed‐up achieved by about 6 processor cores. Parallel speed‐up was generally greater on finer temporal meshes, while the initial guess strategy had minimal impact on speed‐up. Considerable speed‐up can be achieved for some optimal control simulation problems in OpenSim Moco by leveraging the multicore processors often available in modern computers. However, since improvements are problem specific, achieving optimal computational performance will require some degree of exploration by the end user.
Studying performance portability of LAMMPS across diverse GPU‐based platforms
Authors: Hagerty Nick , Melesse Vergara Verónica G. , Tharrington Arnold 
Published: September 2023

SummaryThe molecular dynamics simulation software, LAMMPS, utilizes the Kokkos acceleration library to port computation to a diverse set of architectures including those based on GPU accelerators. In addition to Kokkos, LAMMPS contains a vast code base that leverages the CUDA application programming interface using library functions such as cuFFT, CUDA's fast‐fourier transform (FFT) library, and, more recently, also support for AMD's Heterogeneous Interface for Portability (HIP) that is rapidly growing. While preparing LAMMPS tests for the AMD GPU‐based test system precursors to Frontier, we investigated several strategies for accelerating LAMMPS on AMD GPUs, using the AMD Instinct MI100 and MI250X. In this work, we integrated the HIP FFT library, hipFFT, into the particle‐particle particle‐mesh (PPPM) long‐range solver, which allowed the porting of PPPM calculations to the GPUs. Kokkos behavior on the MI100 and MI250X was also investigated through the package kokkos command of LAMMPS, targeting communication, memory usage, and particle grid decomposition. The Tersoff, Reax, Lennard‐Jones (LJ), EAM, Granular, and PPPM potentials were investigated in this effort, and results from these experiments are provided. The selected potentials were run on Spock (AMD Instinct MI100), Crusher (AMD Instinct MI250X), AFW HPC11 (NVIDIA A100) and Summit (NVIDIA V100), for comparison. Operational roofline models were constructed and analyzed for the Tersoff, Reax, and Lennard–Jones potentials on Crusher and Summit.
The Poincaré–Andronov–Hopf bifurcation theory and its application to nonlinear analysis of RC phase‐shift oscillator
Authors: Georgiev Zhivko D. , Uzunov Ivan M. , Todorov Todor G. , Trushev Ivan M. 
Published: September 2023

SummaryIn the paper, a nonlinear analysis of RC phase‐shift oscillator with operational amplifier is done. Using Kirchhoff's laws, a nonlinear system of three differential equations that describes the behavior of the oscillator is obtained. This system is analyzed using the Poincaré–Andronov–Hopf bifurcation theory. The basic principles of the Poincaré–Andronov–Hopf bifurcation theory are presented in advance, including the Center Manifold Theory and the Theory of Normal Forms. It was found that, under certain conditions, the oscillator system has a limit cycle, which means that the oscillator under consideration generates periodic oscillations. The period, amplitude, and stability of the generated periodic oscillations are determined theoretically. The obtained analytical results are confirmed by a numerical analysis of the nonlinear system of differential equations performed by MATLAB.
Inflammatory proteins are associated with mortality in a middle‐aged diverse cohort
Authors: Noren Hooten Nicole , Mode Nicolle A. , Allotey Samuel , Ezike Ngozi , Zonderman Alan B. , Evans Michele K. 
Published: September 2023

AbstractBackgroundRecent data indicate a decline in overall longevity in the United States. Even prior to the COVID‐19 pandemic, an increase in midlife mortality rates had been reported. Life expectancy disparities have persisted in the United States for racial and ethnic groups and for individuals living at low socioeconomic status. These continued trends in mortality indicate the importance of examining biomarkers of mortality at midlife in at‐risk populations. Circulating levels of cytokines and inflammatory markers reflect systemic chronic inflammation, which is a well‐known driver of many age‐related diseases.MethodsIn this study, we examined the relationship of nine different inflammatory proteins with mortality in a middle‐aged socioeconomically diverse cohort of African–American and White men and women (n = 1122; mean age = 47.8 years).ResultsWe found significant differences in inflammatory‐related protein serum levels between African–American and White middle‐aged adults. E‐selectin and fibrinogen were significantly higher in African–American adults. IFN‐γ, TNF‐α trimer, monocyte chemoattractant protein‐1 (MCP‐1), soluble receptor for advanced glycation end‐products (sRAGE) and P‐selectin were significantly higher in White participants compared to African–American participants. Higher levels of E‐selectin, MCP‐1 and P‐selectin were associated with a higher mortality risk. Furthermore, there was a significant interaction between sex and IL‐6 with mortality. IL‐6 levels were associated with an increased risk of mortality, an association that was significantly greater in women than men. In addition, White participants with high levels of sRAGE had significantly higher survival probability than White participants with low levels of sRAGE, while African–American participants had similar survival probabilities across sRAGE levels.ConclusionsThese results suggest that circulating inflammatory markers can be utilized as indicators of midlife mortality risk in a socioeconomically diverse cohort of African–American and White individuals.