bluuebunny/crossref_metadata_2025_split huggingface dataset:
A novel approach of numerical optimization for control theory problems based on generalization of Gigena's method
Authors: Afzal Usman , Raza Nauman , Sial Sultan , Inc Mustafa 
Published: May 2022

AbstractIn this article, a new efficient numerical method is proposed to solve control theory problems in a finite difference setting. The method was originally devised by Gigena for determining and analyzing constrained local extrema without using Lagrange multipliers with the use of differential forms. He efficiently solved a number of algebraic problems and proved his method to be a better alternative as compared with already existing methods. Inspired by his work, we extended the scope of his work and generalized his technique to solve optimal control problems. The results are highly encouraging, and it can be seen that the proposed method has great advantages in terms of efficiency and computational cost in solving optimal control problems. This new approach provides a new way of looking at solving numerous other optimal control problems, such as discrete time models, with ease.
An adaptive reaching law of chattering‐free discrete‐time sliding mode control for systems with external disturbance
Authors: Deng Xu , Feng Zhengping , He Chenlu 
Published: May 2022

AbstractAn adaptive reaching law of chattering‐free discrete‐time sliding mode control is proposed for the systems with external disturbance. An adaptive function is proposed in the reaching law which can increase reaching speed as sliding variable is far away from zero and avoid undesired chattering when sliding variable is close to origin. Moreover, a third‐order backward difference of disturbance is added to obtain a narrower quasi‐sliding mode band (QSMB). Both the closed‐loop system performance and finite reaching steps to achieve the desired QSMB are theoretically analyzed. The simulation results verify the effectiveness of the proposed control strategy.
Structure–activity relationship and in silico development of c‐Met kinase inhibitors
Authors: Ghosh Suparna , Cho Seung Joo 
Published: May 2022

AbstractOverexpression and concomitant drug resistance of c‐Met kinase are strongly associated with poor prognosis in gastric carcinoma. This needs the further development of existing lead compounds against c‐Met. Herein, we conducted molecular modeling studies of 4‐phenoxypyridine derivatives as c‐Met kinase inhibitors using docking, molecular dynamics (MD), and binding energy estimation to examine receptor–ligand interaction, complex stability, and binding affinity. We developed statistically significant three‐dimensional structure–activity relationship models (3D‐QSAR) to correlate the physicochemical characteristics of the inhibitors with their biological activities. The field effects of the chemical descriptors were determined as contour polyhedrons and emphasized as SAR. Thirty new compounds were designed according to the SAR scheme, and their activities were predicted using the 3D‐QSAR model. The designed compounds with higher predicted pIC50 values than the most active compounds in the dataset were subjected to absolute binding free‐energy evaluation by free energy perturbation (FEP) method.
Paradox of strategic partnerships for sustainable value chains: Perspectives of not‐for‐profit actors
Authors: Jraisat Luai , Jreissat Mohannad , Upadhyay Arvind , Sajjad Farhana , Balodi Krishna Chandra 
Published: May 2022

AbstractThe study explores strategic partnerships themes for Sustainable Agricultural Value chains (SAVC) dimensions. Acknowledging the role of stakeholders, business and not‐for‐profit actors, and their engagement in such partnerships, this study focuses on the latter's perspective. Literature review followed by five exploratory case studies are used to examine SAVC partnership themes. The study identifies three themes influencing strategic partnerships: the interaction between partners through cooperation, coordination, and collaboration; management of information flow between partners; and product flow management with demand–supply coordination between partners. The level of information sharing between partners also influences SAVC value creation. The findings extend value chain literature by stressing the theoretical association between the identified antecedents and partnership in the sustainability value chain in general and the SAVC in particular. The exploratory case studies provide real‐life perspectives and a practical framework in the context of SAVC. Managers, policymakers and international funded programs can also benefit from the current key findings and the new framework as a referential basis to form a partnership strategy in agricultural sectors. This research suggests a further test for the conceptual framework using large‐scale surveys in diverse geographic contexts and looking at trans‐border value chain partnerships, especially in different country contexts that influence sustainable development and partnerships in SAVC.
A randomized phase II study of SM‐88 plus methoxsalen, phenytoin, and sirolimus in patients with metastatic pancreatic cancer treated in the second line and beyond
Authors: Noel Marcus S. , Kim Semmie , Hartley Marion L. , Wong Steve , Picozzi Vincent J. , Staszewski Harry , Kim Dae Won , Van Tornout Jan M. , Philip Philip Agop , Chung Vincent , Ocean Allyson J. , Wang‐Gillam Andrea 
Published: May 2022

AbstractBackgroundThis trial explores SM‐88 used with methoxsalen, phenytoin, and sirolimus (MPS) in pretreated metastatic pancreatic ductal adenocarcinoma (mPDAC)MethodsForty‐nine patients were randomized to daily 460 or 920 mg oral SM‐88 with MPS (SM‐88 Regimen). The primary endpoint was objective response rate (RECIST 1.1).ResultsThirty‐seven patients completed ≥ one cycle of SM‐88 Regimen (response evaluable population). Disease control rate (DCR), overall survival (OS), and progression‐free survival (PFS) did not differ significantly between dose levels. Stable disease was achieved in 9/37 patients (DCR, 24.3%); there were no complete or partial responses. Quality‐of‐life (QOL) was maintained and trended in favor of 920 mg. SM‐88 Regimen was well tolerated; a single patient (1/49) had related grade 3 and 4 adverse events, which later resolved. In the intention‐to‐treat population of 49 patients, the median overall survival (mOS) was 3.4 months (95% CI: 2.7–4.9 months). Those treated in the second line had an mOS of 8.1 months and a median PFS of 3.8 months. Survival was higher for patients with stable versus progressive disease (any line; mOS: 10.6 months vs. 3.9 months; p = 0.01).ConclusionsSM‐88 Regimen has a favorable safety profile with encouraging QOL effects, disease control, and survival trends. This regimen should be explored in the second‐line treatment of patients with mPDAC.ClinicalTrials.gov Identifier: NCT03512756.
Prediction of lung cancer risk in Chinese population with genetic‐environment factor using extreme gradient boosting
Authors: Li Yutao , Zou Zixiu , Gao Zhunyi , Wang Yi , Xiao Man , Xu Chang , Jiang Gengxi , Wang Haijian , Jin Li , Wang Jiucun , Wang Huai Zhou , Guo Shicheng , Wu Junjie 
Published: May 2022

AbstractBackgroundDetecting early‐stage lung cancer is critical to reduce the lung cancer mortality rate; however, existing models based on germline variants perform poorly, and new models are needed. This study aimed to use extreme gradient boosting to develop a predictive model for the early diagnosis of lung cancer in a multicenter case–control study.Materials and MethodsA total of 974 cases and 1005 controls in Shanghai and Taizhou were recruited, and 61 single nucleotide polymorphisms (SNPs) were genotyped. Multivariate logistic regression was used to calculate the association between signal SNPs and lung cancer risk. Logistic regression (LR) and extreme gradient boosting (XGBoost) algorithms, a large‐scale machine learning algorithm, were adopted to build the lung cancer risk model. In both models, 10‐fold cross‐validation was performed, and model predictive performance was evaluated by the area under the curve (AUC).ResultsAfter FDR adjustment, TYMS rs3819102 and BAG6 rs1077393 were significantly associated with lung cancer risk (p < 0.05). For lung cancer risk prediction, the model predicted only with epidemiology attained an AUC of 0.703 for LR and 0.744 for XGBoost. Compared with the LR model predicted only with epidemiology, further adding SNPs and applying XGBoost increased the AUC to 0.759 (p < 0.001) in the XGBoost model. BAG6 rs1077393 was the most important predictor among all SNPs in the lung cancer prediction XGBoost model, followed by TERT rs2735845 and CAMKK1 rs7214723. Further stratification in lung adenocarcinoma (ADC) showed a significantly elevated performance from 0.639 to 0.699 (p = 0.009) when applying XGBoost and adding SNPs to the model, while the best model for lung squamous cell carcinoma (SCC) prediction was the LR model predicted with epidemiology and SNPs (AUC = 0.833), compared with the XGBoost model (AUC = 0.816).ConclusionOur lung cancer risk prediction models in the Chinese population have a strong predictive ability, especially for SCC. Adding SNPs and applying the XGBoost algorithm to the epidemiologic‐based logistic regression risk prediction model significantly improves model performance.
In Situ Cofactor Regeneration Using NAD(P)H Oxidase: Enzyme Stability in a Bubble Column
Authors: Wang Jingyu , Woodley John M. 
Published: May 2022

AbstractNAD(P)H and NAD(P)+ are important cofactors and currently receiving great interest in biocatalytic synthesis (e. g. the resolution of chiral alcohols and the synthesis of keto chemicals with high selectivity), where their regeneration is necessary in order to ensure the economic sustainability of syntheses based on NAD(P)H or NAD(P)+ dependent enzymes. This paper reports new details on the kinetic stability of a water‐forming NAD(P)H oxidase (NOX) for in‐situ cofactor regeneration in a bubble column. Two‐stage deactivation kinetics of NOX was observed at gas flowrates of 0.25 vvm and 0.50 vvm with half‐life of 29 h and 32 h, respectively. Single‐stage deactivation kinetics occurred at a higher gas flowrate of 0.75 vvm, while the half‐life of NOX was longer (40 h) because of the shorter residence time of the gas‐liquid interface. Finally, results from SDS‐PAGE suggest that there is no dissociation of NOX into its subunits but rather that NOX unfolding (and aggregation) at the interface led to the observed deactivation.
Online prediction based on the Copula function for the intrinsic viscosity of polyester fibre
Authors: Shi Jintao , Gao Jinchen , Chen Lei , Hao Kuangrong 
Published: May 2022

AbstractThe polymerization process, as the starting point of polyester fibre production, directly affects the fibre properties. However, the polymerization process has complex reaction mechanisms and involves many variables, making online modelling more challenging. In this paper, we introduce the Copula function into the modelling of the polymerization process. First, a feature selection method based on kernel principal component analysis (KPCA)‐Copula is proposed, and then, the Copula function to obtain the nonlinear characteristics among the variables is used. On this basis, an online prediction model of intrinsic viscosity based on just‐in‐time learning (JITL) was established, that is, empirical Copula‐JITL. In order to improve the computational efficiency of the empirical Copula‐JITL, the t‐Copula function is introduced. Furthermore, by combining the t‐Copula function with the empirical Copula function, we get a JITL model based on the hybrid Copula function, that is, hybrid Copula‐JITL. Finally, actual polymerization process data collected from fibre production are provided to demonstrate the effectiveness of the proposed algorithms.
Pd‐Catalyzed Cross‐Coupling of Alkylzirconocenes and Aryl Chlorides
Authors: Jiang Binyang , Shi Shi‐Liang 
Published: May 2022

Comprehensive SummaryAlkylzirconocenes, readily prepared by hydrozirconation of alkenes with Schwartz's reagent, are perspective yet rarely exploited partners in transition‐metal catalyzed cross‐coupling reaction. The notoriously low nucleophilicity of alkylzirconocenes and the potential β‐H elimination restrict their application in cross‐coupling. Herein, we report the first Pd‐catalyzed aryl‐alkyl cross‐coupling of alkylzirconocenes and aryl halides. A commercially available N‐heterocyclic carbene (IPr) as the ligand for palladium catalyst is critical to enable the challenging process. This mild protocol does not require base additives and tolerates a broad scope of both coupling partners bearing various functional groups and heterocycles. Moreover, both terminal and internal alkenes are applicable, and the latter undergo “chain walking”, giving the terminal coupling product exclusively. Preliminary mechanistic studies reveal a precatalyst activation pathway and inhibited β‐H elimination due to steric bulk of NHC ligand.
PHRONESIS: A One‐Shot Approach for Sequential Assignment of Protein Resonances by Ultrafast MAS Solid‐State NMR Spectroscopy
Authors: Gopinath Tata , Manu Veliparambil S. , Weber Daniel K. , Veglia Gianluigi 
Published: May 2022

AbstractSolid‐state NMR (ssNMR) spectroscopy has emerged as the method of choice to analyze the structural dynamics of fibrillar, membrane‐bound, and crystalline proteins that are recalcitrant to other structural techniques. Recently, 1H detection under fast magic angle spinning and multiple acquisition ssNMR techniques have propelled the structural analysis of complex biomacromolecules. However, data acquisition and resonance‐specific assignments remain a bottleneck for this technique. Here, we present a comprehensive multi‐acquisition experiment (PHRONESIS) that simultaneously generates up to ten 3D 1H‐detected ssNMR spectra. PHRONESIS utilizes broadband transfer and selective pulses to drive multiple independent polarization pathways. High selectivity excitation and de‐excitation of specific resonances were achieved by high‐fidelity selective pulses that were designed using a combination of an evolutionary algorithm and artificial intelligence. We demonstrated the power of this approach with microcrystalline U‐13C,15N GB1 protein, reaching 100 % of the resonance assignments using one data set of ten 3D experiments. The strategy outlined in this work opens up new avenues for implementing novel 1H‐detected multi‐acquisition ssNMR experiments to speed up and expand the application to larger biomolecular systems.
ICAP‐1 loss impairs CD8+ thymocyte development and leads to reduced marginal zone B cells in mice
Authors: Sevilla‐Movilla Silvia , Fuentes Patricia , Rodríguez‐García Yaiza , Arellano‐Sánchez Nohemi , Krenn Peter W. , de Val Soledad Isern , Montero‐Herradón Sara , García‐Ceca Javier , Burdiel‐Herencia Valeria , Gardeta Sofía R. , Aguilera‐Montilla Noemí , Barrio‐Alonso Celia , Crainiciuc Georgiana , Bouvard Daniel , García‐Pardo Angeles , Zapata Agustin G. , Hidalgo Andrés , Fässler Reinhard , Carrasco Yolanda R. , Toribio Maria L. , Teixidó Joaquin 
Published: May 2022

AbstractICAP‐1 regulates β1‐integrin activation and cell adhesion. Here, we used ICAP‐1‐null mice to study ICAP‐1 potential involvement during immune cell development and function. Integrin α4β1‐dependent adhesion was comparable between ICAP‐1‐null and control thymocytes, but lack of ICAP‐1 caused a defective single‐positive (SP) CD8+ cell generation, thus, unveiling an ICAP‐1 involvement in SP thymocyte development. ICAP‐1 bears a nuclear localization signal and we found it displayed a strong nuclear distribution in thymocytes. Interestingly, there was a direct correlation between the lack of ICAP‐1 and reduced levels in SP CD8+ thymocytes of Runx3, a transcription factor required for CD8+ thymocyte generation. In the spleen, ICAP‐1 was found evenly distributed between cytoplasm and nuclear fractions, and ICAP‐1–/– spleen T and B cells displayed upregulation of α4β1‐mediated adhesion, indicating that ICAP‐1 negatively controls their attachment. Furthermore, CD3+‐ and CD19+‐selected spleen cells from ICAP‐1‐null mice showed reduced proliferation in response to T‐ and B‐cell stimuli, respectively. Finally, loss of ICAP‐1 caused a remarkable decrease in marginal zone B‐ cell frequencies and a moderate increase in follicular B cells. Together, these data unravel an ICAP‐1 involvement in the generation of SP CD8+ thymocytes and in the control of marginal zone B‐cell numbers.
Alterations of blood monocyte subset distribution and surface phenotype are linked to infection severity in COVID‐19 inpatients
Authors: Haschka David , Petzer Verena , Burkert Francesco Robert , Fritsche Gernot , Wildner Sophie , Bellmann‐Weiler Rosa , Tymoszuk Piotr , Weiss Guenter 
Published: May 2022

AbstractSevere coronavirus disease 19 (COVID‐19) manifests with systemic immediate proinflammatory innate immune activation and altered iron turnover. Iron homeostasis, differentiation, and function of myeloid leukocytes are interconnected. Therefore, we characterized the cellularity, surface marker expression, and iron transporter phenotype of neutrophils and monocyte subsets in COVID‐19 patients within 72 h from hospital admission, and analyzed how these parameters relate to infection severity. Between March and November 2020, blood leukocyte samples from hospitalized COVID‐19 patients (n = 48) and healthy individuals (n = 7) were analyzed by flow cytometry enabling comparative analysis of 40 features. Inflammation‐driven neutrophil expansion, depletion of CD16+ nonclassical monocytes, and changes in surface expression of neutrophil and monocyte CD64 and CD86 were associated with COVID‐19 severity. By unsupervised self‐organizing map clustering, four patterns of innate myeloid response were identified and linked to varying levels of systemic inflammation, altered cellular iron trafficking and the severity of disease. These alterations of the myeloid leukocyte compartment during acute COVID‐19 may be hallmarks of inefficient viral control and immune hyperactivation and may help at risk prediction and treatment optimization.
Seismic fragility analysis of railway reinforced concrete bridges considering real‐time vehicle‐bridge interaction with the aid of co‐simulation techniques
Authors: Stefanidou Sotiria P. , Paraskevopoulos Elias A. 
Published: May 2022

AbstractBased on past earthquake events, bridges are the most critical and most vulnerable component of road and rail transport systems, while bridge damage is related to substantial direct and indirect losses. For the case of railway bridges, the estimation of seismic fragility is a rather complex and computationally demanding procedure given the real‐time interaction of the train movement and the bridge and the different failure modes of subsystems. Considering vehicle‐bridge interaction (VBI) in the frame of railway bridge fragility analysis is rather challenging, requiring analysis of the bridge and the vehicle at every time step. Partitioning of the coupled VBI problem proposing a weak formulation scheme and a set of second‐order ordinary differential equations (ODEs) is performed in a way that allows for independent subsystem (vehicle and bridge) analysis. Several methodologies are available in the literature to estimate the seismic fragility of train‐bridge systems that ignore the nonlinear behavior of the bridge during earthquake loading, the step‐by‐step VBI, and the different failure modes of critical components. The scope of this research paper is to propose a real‐time component‐based methodology for estimating bridge fragility curves, considering all critical components and failure modes of subsystems. The two subsystems are incorporated in a uniform software platform using the co‐simulation approach and a Gauss‐Seidel communication pattern. The vehicle‐rail system is solved using a C++ tailor‐made code, including a mathematical formulation that is based on the description of the constrained problem with a set of pure ODEs, avoiding issues related to differential‐algebraic equations, constraint violation, drifts, energy loss, stability, and convergence. The vehicle subsystem is solved using multibody dynamics (MBD), while the bridge subsystem is modeled and solved using OpenSees.py. An ad‐hoc software for the implementation of the probabilistic framework and the derivation of fragility curves is developed in Python. A novel methodological procedure is proposed, dully tailored to the demanding estimation of fragility curves of the coupled vehicle‐bridge problem. The step‐by‐step solution of subsystems is performed using the co‐simulation technique. Real‐time interaction is allowed, considering a rational transfer of force, velocity, and displacement between subsystems. The methodology along with the software developed is described and applied to two representative reinforced concrete (RC) bridges of the Greek railway network (v≤200 m/sec), providing fragility curves (i.e., the seismic performance for various levels of earthquake intensity) for the coupled system. The results are discussed and assessed.
Safety distance for pressure‐resistance tests of cylindrical pressure vessels in the industrial field
Authors: Shin Seolin , Kim Eui Soo , Kang Chankyu , Jung Seungho 
Published: May 2022

AbstractThe number of pressure vessel bursts (PVBs) has reduced since the 1990s due to the introduction of many rules and regulations. However, accidents frequently occur during pressure resistance tests (pneumatics) and there are scant safety guidelines for examining pressure vessels. Thus, this study proposes a safe distance to prevent accidents during a test, based on the explosion energy and vessel shape. First, the maximum explosion energy was computed using Brode's equation and the distance and overpressure were nondimensionalized via Sachs' scaling. Next, the overpressure ratio of the spherical tank (opsphere) was calculated based on the overpressure ratio of the cylindrical tank (opcylinder), considering the length to diameter ratio of the cylindrical vessel. Finally, the function of the safety distance was obtained. The result was validated by comparing it with data from the catastrophic failure that occurred at D. D. Williamson & Co. Inc. in 2003. This study could help establish safety guidelines and the prevention of PVB damage.