bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular Docking and Molecular Dynamics Simulations of the Urease Inhibitory Activity of 2,3‐Dihydroxybenzohydrazide Derivatives
Authors: Wang Yueru , Dang Xiaolin , Zhang Jingxiao , Tong Hongjuan , Tang Wenqiang , Liu Bin 
Published: October 2024

AbstractThis investigation focuses on a suite of 2,3‐dihydroxybenzoyl hydrazine derivative ligands, examining their viability as urease activity inhibitors and delving into their operative mechanisms. Utilizing molecular docking approaches, the binding patterns and interactive loci of 2,3‐dihydroxybenzoyl hydrazine derivatives with urease were elucidated. The origin of the binding forces between the ligands and urease, along with pertinent descriptors, were scrutinized through an amalgamation of density functional theory calculations and molecular dynamics simulations. The findings indicate that the HOMO‐LUMO energy gap, the dipole moment, and the electrostatic potential serve as robust descriptors of the inhibitory activity exhibited by 2,3‐dihydroxybenzoyl hydrazine derivative ligands against urease. The ligand designated BH‐k emerged as the most efficacious urease inhibitor, with critical hydrogen bonds forming between it and the residues His409, Ala636, and Asp633, in addition to hydrophobic interactions with Arg439. The design of ligands capable of establishing additional hydrogen bonds constitutes an effective strategy to amplify inhibitory efficacy. The results of this research aspire to lay a theoretical foundation for the advancement of novel urease inhibitor designs to counteract health issues emanating from aberrant urease activity.
Network Pharmacology Integrated With Quantum‐Polarized Ligand Docking and Molecular Simulation Revealed the Anti‐Diabetic Potential of Curcumin
Authors: Khan Abbas , Sayaf Abrar Mohammad , Alshammarri AbdalRahman , Zahid Muhammad Ammar , Al‐Zoubi Raed M. , Shkoor Mohanad , Benameur Tarek , Wei Dong‐Qing , Agouni Abdelali 
Published: October 2024

AbstractDiabetes mellitus is a chronic metabolic disorder affecting millions of people worldwide and causes serious complications such as diabetic nephropathy. Curcumin, a natural polyphenol derived from turmeric, has demonstrated antidiabetic, anti‐inflammatory, and antioxidant properties. However, the molecular mechanisms underlying curcumin's anti‐diabetic effects remain incompletely understood. This study employed network pharmacology, molecular docking, and simulation techniques to explore the potential targets, and key pathways of curcumin in the treatment of diabetes. Using SwissTarget prediction and Superpred databases, we predicted the molecular targets for curcumin, while diabetes‐associated genes were obtained from DisGeNet. We identified 60 common targets for curcumin in diabetes. Protein‐protein interaction (PPI) analysis revealed three sub‐networks and ten hub genes with AKT1, TNF‐α, EGFR, and STAT3 identified as key hub genes that could serve as potential biomarkers. Gene enrichment analysis indicated that these genes primarily regulate insulin resistance and other metabolic pathways. Quantum‐polarized ligand docking (QPLD) showed that curcumin establishes multiple hydrogen and hydrophobic interactions with the essential amino acids of these hub targets. Molecular simulation results demonstrated stable dynamic behavior, a compact structure, and variations in residue flexibility. Binding free energy calculations using MM/GBSA and MM/PBSA methods validate curcumin's strong binding to the potential targets. Total binding free energy using MM/GBSA ranged from −21.35 to −30.94 kcal/mol while MM/PBSA calculations showed total binding free energy values between −19.80 and −26.66 kcal/mol. Altogether, this study provides valuable insights into the molecular targets of curcumin in diabetes and lays the foundation for future advancements in diabetes treatment.
Biomineralized ZIF‐8 Encapsulating SOD from Hydrogenobacter Thermophilus: Maintaining Activity in the Intestine and Alleviating Intestinal Oxidative Stress
Authors: Li Yuying , Chen Weihua , Yin Jie , Xia Siting , Jiang Yayun , Ge Qianqian , Liu Jinping , Wang Mansheng , Hou Zhenping , Bai Yingguo , Shi Pengjun 
Published: October 2024

AbstractOxidative stress is a major factor leading to inflammation and disease occurrence, and superoxide dismutase (SOD) is a crucial antioxidative metalloenzyme capable of alleviating oxidative stress. In this study, a novel thermostable SOD gene is obtained from the Hydrogenobacter thermophilus strain (HtSOD), transformed and efficiently expressed in Escherichia coli with an activity of 3438 U mg−1, exhibiting excellent thermal stability suitable for scalable production. However, the activity of HtSOD is reduced to less than 10% under the acidic environment. To address the acid resistance and gastrointestinal stability issues, a biomimetic mineralization approach is employed to encapsulate HtSOD within the ZIF‐8 (HtSOD@ZIF‐8). Gastrointestinal simulation results show that HtSOD@ZIF‐8 maintained 70% activity in simulated gastric fluid for 2 h, subsequently recovering to 97% activity in simulated intestinal fluid. Cell and in vivo experiments indicated that HtSOD@ZIF‐8 exhibited no cytotoxicity and do not impair growth performance. Furthermore, HtSOD@ZIF‐8 increased the relative abundance of beneficial microbiota such as Dubosiella and Alistipes, mitigated oxonic stress and intestinal injury by reducing mitochondrial and total reactive oxygen species (ROS) levels in diquat‐induced. Together, HtSOD@ZIF‐8 maintains and elucidates activity in the intestine and biocompatibility, providing insights into alleviating oxidative stress in hosts and paving the way for scalable production.
Inorganic‐Enriched Solid Electrolyte Interphases: A Key to Enhance Sodium‐Ion Battery Cycle Stability?
Authors: Guo Zhiyuan , Yang Mei , Fan Qi , Chen Yuting , Xu Teng , Li Chenying , Li Zhengyang , Li Zhiyuan , Sun Qin , Xia Hui 
Published: October 2024

AbstractThe characteristics of solid electrolyte interphase (SEI) at both the cathode and anode interfaces are crucial for the performance of sodium‐ion batteries (SIBs). The research demonstrates the merits of a balanced organic component, specifically the organic sodium alkyl sulfonate (ROSO2Na) featured in this work, in conjunction with the inorganic sodium fluoride (NaF), to enhance the interfacial stability. Using a customized electrolyte, it has optimized the interphase, curbing excess NaF production, and created a thin and uniform NaF/ROSO2Na‐rich SEI layer. It offers exceptional protection against interface deterioration, transition metal dissolution, and concurrently ensures a consistent reduction in interfacial impedance. This creative approach results in a substantial improvement in the performance of both the Na0.9Ni0.4Fe0.2Mn0.4O2 cathode and the hard carbon anode. The cathode demonstrates remarkable average Coulombic efficiency exceeding 99.9% and a capacity retention of 81% after 500 cycles. Furthermore, the Ah‐level pouch cell has shown outstanding performance with an 87% capacity retention after 400 cycles. Moving beyond the prevailing focus on inorganic‐rich SEI, these results highlight the effectiveness of the customized organic‐inorganic hybrid SEI formulation in improving SIB technology, offering an adaptable solution that ensures superior interfacial stability.
A multi‐dimensional incentive mechanism based on age of update in hierarchical federated learning
Authors: Zheng Zhaohua , Hong Yiming , Xie Xin , Li Keqiu , Chen Qiquan 
Published: October 2024

AbstractFederated learning represents a decentralized approach to machine learning, enabling numerous devices to collaboratively contribute to model training while ensuring the privacy of individual data. However, the existing incentive mechanism of hierarchical federated learning (HFL) only considers the data contribution of a single round, which needs to be revised. For non‐IID data sets, the continuous selection of any end devices will cause the weights to diverge in a specific direction. Therefore, a new metric is needed to avoid continuously selecting a certain end device to ensure the overall effectiveness. We introduce a metric to describe the importance of updates: age of update (AoU), which can help select end devices not selected in the previous round to promote a faster model convergence. We put forward an incentive mechanism based on AoU, reputation, and data quantity in HFL (ARDHFL). We have derived the optimal equilibrium solution for the three‐stage Stackelberg game. Based on this solution, we can ensure maximum edge‐cloud utility while incentivizing end devices to engage actively in HFL tasks and providing superior data to train the HFL model. Finally, we conducted extensive experiments to prove that ARDHFL can effectively improve the performance. Compared with the fixed scheme, random scheme, FMore and InFEDge, the testing accuracy of ARDHFL in the MNIST dataset has been improved by 29.7%, 9.3%, 6.8% and 6.1%, respectively. In the CIFAR‐10 dataset, it has been improved by 40.2%, 33.1%, 16.4% and 14.2%, respectively, and demands fewer communication iterations to achieve the same testing accuracy.
Flow and sensitivity analysis of MHD radiative hybrid nanofluid flow across a permeable wedge with slip condition: Response surface methodology
Authors: Chakraborty Anomitra , Janapatla Pranitha 
Published: October 2024

AbstractThis current paper has been written to investigate the effect of a hybrid Tiwari and Das nanofluid model along with optimizing the flow using sensitivity analysis. Heat transfer rates and skin friction assessments were examined with the supplementation of external effects like heat source, thermal radiation, buoyancy forces, velocity slip as well as magnetic effect with spherical‐shaped nanoparticles. The mathematical modeling was formulated using a system of nonlinear PDE. Similarity transformations were implemented in the governing equations for obtaining the final set of nondimensional equations which were then solved using bvp4c code in MATLAB. The results obtained were in close agreement with published results. Some of the significant results obtained included an increase in Nusselt number by 2.26% for an increase in velocity ratio parameter () from to 0.3 along with an increase in skin friction coefficient by 0.77% with magnetic () parameter to . The heat transfer profile was augmented by 0.79% with increasing radiation parameter to while an increase of 18.84% was observed for skin friction profile values recorded for the hybrid model as compared to the base fluid model. Nusselt number reduced by 0.51% for a transition to nanofluid model from regular fluid and by 1.76% for the hybrid model compared to the nanofluid model The unblocked face‐centered central composite design (CCD) was used for analyzing the sensitivity analysis of independent, continuous input parameters on the response parameters, skin friction coefficient, and Nusselt number. The high values for , and , for Nusselt number and skin friction coefficient values, respectively, validate the ANOVA results obtained using response surface methodology (RSM). Only shows positive sensitivity for both the Nusselt number and skin friction responses. The present hybrid nanofluid model finds extensive applications in bio‐toxicity studies, manufacturing of water heaters, and forging of hot exhaust valve heads.
Electrostatic Systems
Authors: Méot François 
Published: October 2024

AbstractThis chapter introduces to electrostatic systems used in beam optics, and to the theoretical material needed for the simulation exercises. It begins with a brief reminder of the historical and technological context, and continues with electrostatic optics methods which beam handling, guiding and focusing lean on. optical element library offers analytical modeling of several electrostatic components. For instance ELCYLDEF: an electrostatic deflector; ELMULT: a multipole, up to 20 poles; WIENFILTER: a plane condenser, possibly combining a magnetic dipole; ELMIR, ELMIRC: N-electrode mirrors and condenser lenses, with straight or circular slits. Electrostatic elements can be simulated as well using field maps, via the keywords TOSCA, MAP2D-E or ELREVOL. Running a simulation generates a variety of output files, including the execution listing zgoubi.res, always, and, on demand, such files as zgoubi.plt, zgoubi.fai, zgoubi.MATRIX.out, aimed at looking up program execution, storing data for post-treatment such as graphics, etc. Additional keywords are introduced as needed in the exercises, such as the matching procedures FIT[2]; FAISCEAU and FAISTORE to log local particle data in zgoubi.res or in a user defined ancillary file; MARKER; the ‘system call’ command SYSTEM; REBELOTE do-loop for multiple-pass or for parameter scans; and some more. This chapter introduces in addition to spin motion in electrostatic fields, the simulation of which is triggered by the keywords SPNTRK. SPNPRT or FAISTORE log spin vector components in respectively zgoubi.res or an ancillary file. The “IL = 2” flag logs stepwise particle data, including spin vector, in zgoubi.plt file. Simulations include deriving transport matrix, beam matrix, optical functions, from rays, using MATRIX and TWISS keywords.
Betatron
Authors: Méot François 
Published: October 2024

AbstractThis chapter introduces the betatron fixed orbit cyclic accelerator. It begins with a brief reminder of the historical context, and continues with the Widerøe condition and the principles of fixed orbit acceleration in a betatron. The latter is at the origin of the theory of the “betatron oscillations”—treated in Chaps. 3 and 8. A realistic simulation of a betatron in would require the simulation of an induction electric field: this is doable from existing dipole models such as DIPOLE[S], and can be seen as an interesting code development exercise. A simpler approach on the other hand only requires two optical elements: DIPOLE and CAVITE. Accounting for synchrotron radiation (SR) energy loss requires SRLOSS. Monte Carlo SR monitoring can use SRPRNT, which logs data in zgoubi.res. SRPRNT[PRINT] in addition logs data in zgoubi.SRPRNT.Out. Electron beam monitoring requires keywords introduced in the previous chapters, such FAISCEAU, FAISTORE. SR monitoring uses SRPRNT. INCLUDE allows simplifying the input data files. Graphs are part of data treatment and simulation outcomes, they are produced using or gnuplot.
Strong Focusing Synchrotron
Authors: Méot François 
Published: October 2024

AbstractThis chapter introduces the strong focusing alternating gradient (AG) and separated function synchrotrons. It provides the theoretical material which the simulation exercises lean on. The chapter begins with a brief reminder of the historical context, and continues with beam optics, chromaticity, acceleration, resonances and resonant extraction, dynamical effects of synchrotron radiation (SR), the electromagnetic SR impulse, and depolarizing resonances. This resorts to basic charged particle optics, acceleration, and dynamics in magnetic fields introduced in the previous chapters. The simulation of a strong focusing AG synchrotron requires just two optical elements from library: DIPOLE or MULTIPOL to simulate a combined function dipole, and DRIFT to simulate straight sections. Main dipoles in a separated function synchrotron can use BEND. It requires in addition quadrupoles, simulated using QUADRUPO or MULTIPOL. The latter can simulate higher order lenses, which can otherwise resort to SEXTUPOL, OCTUPOLE, etc. Acceleration uses CAVITE. Accounting for synchrotron radiation (SR) energy loss requires SRLOSS. Monte Carlo SR monitoring can use SRPRNT, which logs data in zgoubi.res. SRPRNT[PRINT] in addition logs data in zgoubi.SRPRNT.Out. Computation of synchrotron radiation (SR) Poynting and spectral brightness uses . Particle monitoring requires keywords introduced in the previous Chapters, including FAISCEAU, FAISTORE, possibly PICKUPS, and some others. Spin motion computation and monitoring resort to SPNTRK, SPNPRT, FAISTORE. Optics matching and optimization use FIT[2]. INCLUDE is used, mostly here in order to simplify the input data files. SYSTEM is used to, mostly, resort to gnuplot so as to end simulations with some specific graphs. Data for the latter are read from output files filled up during the execution of the code, such as zgoubi.fai (resulting from the use of FAISTORE), zgoubi.plt (resulting from IL$$=$$
=
2), or other zgoubi.*.out files resulting from a PRINT command. Stepwise particle data logged in zgoubi.plt are used by the interface zpop to compute the electric field impulse of SR and subsequent spectral angular energy density of the radiation.
A Note on the Fourier Magnitude Data and Sobolev Embeddings
Authors: Railo Jesse 
Published: October 2024

AbstractWe study Sobolev $$H^s(\mathbb {R}^n)$$

H
s

(

R

n

)

, $$s \in \mathbb {R}$$

s
∈
R

, stability of the Fourier phase problem to recover f from the knowledge of $$| \hat{f} |$$

|

f
^

|

with an additional Bessel potential $$H^{t,p}(\mathbb {R}^n)$$

H

t
,
p

(

R

n

)

a priori estimate when $$t \in \mathbb {R}$$

t
∈
R

and $$p \in [1,2]$$

p
∈
[
1
,
2
]

. These estimates are related to the ones studied recently by Steinerberger in ”On the stability of Fourier phase retrieval” J. Fourier Anal. Appl., 28(2):29, 2022. While our estimates in general are different, they share some comparable special cases and the main improvement given here is that we can remove an additional imaginary term and obtain sharper constants. We also consider these estimates for the quotient distances related to the non-uniqueness of the Fourier phase problem. Our arguments closely follow the Fourier analysis proof of the Sobolev embeddings for Bessel potential spaces with minor modifications.
Rezidivierende Hämolysen und Eisenüberladung unklarer Genese
Authors: Distelmaier Laura , Gebhard Christian , Holzäpfel Antje , von Bergwelt-Baildon Michael , Theurich Sebastian , Cario Holger , Spiekermann Karsten 
Published: October 2024

ZusammenfassungVorgestellt wird der Fall eines 33-jährigen Mannes mit rezidivierenden Ikterusepisoden und Hämolysen seit der Kindheit, die lange als Morbus Meulengracht fehlgedeutet wurden. In der Folge entwickelten sich bei dem Patienten auch eine Splenomegalie und Gallensteine in Verbindung mit einer Eisenüberladung. Auf Basis gendiagnostischer Untersuchungen wurde eine hereditäre Xerozytose diagnostiziert, das heißt eine Erythrozytenmembranstörung, die rezidivierende Hämolysen verursacht. Die Diagnose der Xerozytose ist oft eine Herausforderung. Die Häufigkeit der Erkrankung wird möglicherweise unterschätzt, da eine mikroskopische Blutuntersuchung häufig keine typischen Befunde liefert. Zudem fällt der Eosin-5-Maleimid(EMA)-Test, der zur Diagnose anderer Erythrozytenmembranstörungen eingesetzt wird, normal aus. In Fällen von Splenomegalie, Eisenüberladung und rezidivierender Hämolyse oder im Falle eines klinisch diagnostizierten Morbus Meulengracht in Kombination mit einem der zuvor genannten Symptome sollten weiterführende Untersuchungen und gegebenenfalls auch eine gendiagnostische Abklärung erwogen werden.
Internal exposure to heat-induced food contaminants in omnivores, vegans and strict raw food eaters: biomarkers of exposure to 2- and 3-monochloropropanediol (urinary excretion) and glycidol (hemoglobin adduct N-2,3-dihydroxypropyl-Val)
Authors: Monien Bernhard H. , Kuhlmann Jan , Gauch Fabian , Weikert Cornelia , Abraham Klaus 
Published: October 2024

Abstract
Fatty acid esters of 2/3-monochloropropanediol (2/3-MCPD) and glycidol are formed mainly during heat processing (deodorization) of vegetable oils, and are hydrolyzed by lipases in the gastrointestinal tract leading to the absorption of 2/3-MCPD and glycidol. The International Agency for Research on Cancer (IARC) has classified 3-MCPD as possibly and glycidol as probably carcinogenic to humans. The aims of the current work were to clarify the exposure to 2/3-MCPD and glycidol associated with different dietary habits (omnivore, vegan, raw-food eating), and the exposure development between 2017 and 2021 in German study participants. The questions were addressed using the daily urinary excretion of 2/3-MCPD and the hemoglobin adduct N-(2,3-dihydroxypropyl)-Val (DHP-Val) formed from glycidol as biomarkers of exposure, which were determined in two dietary studies including 36 omnivores, 36 vegans and 16 strict raw food eaters (abstaining from any heated food for at least four months). The median urinary excretion of 2- and 3-MCPD in non-smoking omnivores and vegans was 0.87 and 1.35 µg/day (2-MCPD), respectively, and 0.79 and 1.03 µg/day (3-MCPD), respectively. The 2/3-MCPD concentrations in urine samples of raw food eaters were usually below the limit of detection. The median DHP-Val levels in non-smoking vegans and omnivores were 3.9 pmol/g Hb each, and 1.9 pmol/g Hb in raw food eaters. Between 2017 and 2021, the exposure to 3-MCPD and glycidol did not change, however, the median 2-MCPD excretion decreased (p = 0.02, omnivores and vegans combined). The correlation between daily excretions of 2/3-MCPD determined 4 years apart was weak, whereas a moderate correlation was observed for DHP-Val (r
S = 0.66) in this timeframe. In conclusion, the exposure to glycidol in omnivores and vegans was alike, whereas the 2/3-MCPD exposure was somewhat (albeit not significantly) higher in vegans. While 2/3-MCPD were hardly detectable in urine samples of raw food eaters, the median DHP-Val level (about 50% of those in omnivores) indicates a glycidol source independent of the dietary exposure.
Geodesic connectivity and rooftop envelopes in the Cegrell classes
Authors: Åhag Per , Czyż Rafał , Lu Chinh H. , Rashkovskii Alexander 
Published: October 2024

Abstract
This study examines geodesics and plurisubharmonic envelopes within the Cegrell classes on bounded hyperconvex domains in

$$\mathbb {C}^n$$

C

n

. We establish that solutions possessing comparable singularities to the complex Monge–Ampère equation are identical, affirmatively addressing a longstanding open question raised by Cegrell. This achievement furnishes the most general form of the Bedford–Taylor comparison principle within the Cegrell classes. Building on this foundational result, we explore plurisubharmonic geodesics, broadening the criteria for geodesic connectivity among plurisubharmonic functions with connectable boundary values. Our investigation also delves into the notion of rooftop envelopes, revealing that the rooftop equality condition and the idempotency conjecture are valid under substantially weaker conditions than previously established, a finding made possible by our proven uniqueness result. The paper concludes by discussing the core open problems within the Cegrell classes related to the complex Monge–Ampère equation.