bluuebunny/crossref_metadata_2025_split huggingface dataset:
Implementation of the urban parameterization scheme in the Delhi model with an improved urban morphology
Authors: Theethai Jacob Anurose , Jayakumar A. , Gupta Kshama , Mohandas Saji , Hendry Margaret A. , Smith Daniel K. E. , Francis Timmy , Bhati Shweta , Parde Avinash N. , Mohan Manju , Mitra A. K. , Kumar Gupta Prasun , Chauhan Prakash , Jenamani Rajendra Kumar , Ghude Sachin 
Published: October 2022

AbstractThe current study highlights the importance of a detailed representation of urban processes in numerical weather prediction models and emphasizes the need for accurate urban morphology data for improving the near‐surface weather prediction over Delhi, a tropical Indian city. The Met Office Reading Urban Surface Exchange Scheme (MORUSES), a two‐tile urban energy‐budget parameterization scheme, is introduced in a high‐resolution (330‐m) model of Delhi. A new empirical relationship is established for the MORUSES scheme from the local urban morphology of Delhi. The performance is evaluated using both the newly developed empirical relationships (MORUSES‐IND) and the existing empirical relationships for the MORUSES scheme (MORUSES‐LON) against the default one‐tile configuration (BEST‐1t) for clear and foggy events and validations are performed against ground observations. MORUSES‐IND exhibits a significant improvement in the diurnal evolution of the wind speed in terms of amplitude and phase, compared with the other two configurations. Screen temperature () simulations using MORUSES‐IND reduce the warm bias, especially during the evening and night hours. The root‐mean‐square error of is reduced up to 29% using MORUSES‐IND for both synoptic conditions. The diurnal cycle of surface‐energy fluxes is reproduced well using MORUSES‐IND. The net longwave fluxes are underestimated in the model and biases are more significant during foggy events, partly due to the misrepresentation of fog. An urban cool island (UCI) effect is observed in the early morning hours during clear‐sky conditions, but it is not evident on foggy days. Compared with BEST‐1t, MORUSES‐IND represents the impact of urbanization more realistically, which is reflected in the reduction of the urban heat island and UCI in both synoptic conditions. Future works would improve the coupling between the urban surface energy budget and anthropogenic aerosols by introducing MORUSES‐IND in a chemistry aerosol framework model.
Studying the Interaction Behavior of Protein Coronated Gold Nanorods with Polystyrene Nanoplastics
Authors: Chakraborty Debolina , Rawat Ravindra Singh , Kumar Sanjit , Chandrasekaran Natarajan , Mukherjee Amitava 
Published: October 2022

AbstractThe formation of protein corona and their modulatory effects on the physicochemical and biological activity of the nanomaterial is well established. The active protein corona on the nanoparticles can further mediate interactions with trace amounts of exogenous entities present in the systemic circulation. In the present study, we utilize an in vitro simulation system wherein, protein corona is strategically engineered by varying the serum concentration on a model nanoparticle i. e. cationic‐gold nanorods (GNRs). Quantitative analysis indicated that the 4 nm cationic GNRs can accumulate as high as ∼1 mg/mL protein corona upon incubation with serum. The size distribution pattern of the bound corona and their subsequent impact on the physicochemical properties of GNRs were determined. To understand how these coronated nanorods would interact with a potent pollutant, the second layer of interaction was further introduced by interacting the coronated‐GNRs with 1 ppm nanoplastic. The impact of differently functionalized polystyrene beads (plain, aminated, and carboxylated) on the core size, hydrodynamic diameter, surface charge, and optical properties of the coronated GNRs is highlighted. A complex interplay of several interactive forces and amino acid‐mediated binding of the GNRs to the styrene and benzene rings of the nanoplastic leads to the formation of a coronated‐GNR‐PS complex (>400 nm). Further, upon subjecting the hybrid‐conjugate system to acidic pH conditions (pH‐5.6 and 4.3), a considerable increase in protein leaching was observed. The novel approach of the present study aims to look into the layered interactive patterns for nanomaterials that are utilized for in vivo applications.
Acetohydroxyacid Synthase (AHAS) Inhibitor‐Based Commercial Sulfonylurea Herbicides as Glutathione Reductase Inhibitors: in Vitro and in Silico Studies
Authors: Sel Sedat , Tunç Turgay , Ortaakarsu Ahmet Buğra , Mamaş Serhat , Karacan Nurcan , Karacan Mehmet Sayım 
Published: October 2022

AbstractIn this study, in vitro inhibitory effect of AHAS inhibiting‐based commercial sulfonylurea herbicides on human GR and S. cerevisiae GR was determined by electrochemical method. Our findings, the first report in literature, show that the four commercial herbicides were found to be the inhibitors in the range of 4.90–9.75 μM for ScGR, and in the range of 8.54–18.84 μM for hGR. Global reactivity descriptors (energy gaps, electronegativity, hardness and electrophilicity index) of the herbicides were calculated by DFT/B3LYP/6‐31G(d,p) method in gas phase. The electrochemical behavior of the herbicides was studied by cyclic voltammetry. Single‐electron half‐wave reduction potentials and global reactivity descriptors were correlated with the IC50 values of the herbicides. Molecular docking analysis using Schrödinger Suite was applied to examine the interaction between the herbicides and human GR (PDB ID:1XAN and 2GH5), S. cerevisiae GR (PDB ID:2HQM), P. falciparum GR (PDB ID:1ONF), C. albicans AHAS (PDB ID:6DEL) and ScAHAS (PDB ID: 5FEM. Based on the docking results, it can be predicted that (a) herbicides have similar binding potential to two different binding sites of hGRs, (b) herbicides may have antimalarial potential against P. falciparum (c) herbicides may have antifungal potential against C. albicans.
2,4‐Bis(2‐(E)‐arylidenehydrazinyl)quinazolines: Expeditious Synthesis, Characterization, Antiproliferative Effects against Breast Cancer Cell Line and Molecular Docking Studies
Authors: Kumar Ravinder , Kumar Vipan , Kamal Raj , Kumar Ajay , Kaur Satwinderjeet , Bansal Arubhi , Chetti Prabhakar 
Published: October 2022

AbstractConsidering the immense significance of molecular hybridization in development of efficacious antiproliferative agents, the present research work demonstrates the expeditious synthesis of twelve electronically different and novel 2,4‐bis(2‐(E)‐arylidenehydrazinyl)quinazolines 4 a–4 l. Their exact molecular structures have been established by careful analysis of spectroscopic (IR, 1H & 13C‐NMR) and HRMS data. Observed results from the MTT assay indicated that all synthesized derivatives 4 a–4 l displayed substantial growth arrest for breast (MCF‐7) cancer cell line. Specifically, 2,4‐bis(2‐(E)‐4‐methoxy benzylidenehydrazinyl)quinazoline (4 a) and 2,4‐bis(2‐(E)‐4‐bromobenzylidenehydrazinyl) quinazoline (4 b) displayed lowest GI50=139.34±7.44 μM and 145.34±2.11 μM respectively, against breast (MCF‐7) cancer cell line. Additionally, molecular docking studies have been performed to investigate the type of favourable interactions of quinazoline bis‐hydrazones with active sites of protein (PDB ID : 4ASD). Computational studies show that derivative 4 a displayed high binding affinity into the ATP binding sites of 4ASD, which support in vitro results obtained in the present study.
Recent advances of metal–organic frameworks‐based proton exchange membranes in fuel cell applications
Authors: Li Xiao‐Min , Gao Junkuo 
Published: October 2022

AbstractIn recent years, proton exchange membrane (PEM) fuel cell (FC; PEMFC) has been widely studied and gradually applied to vehicle power supply, portable supply, communication base station backup, emergency power supply, and so on. Especially in new energy vehicles, PEMFC has absolute advantages and a broad market. PEM, which is the core component of PEMFC, has a close correlation between its property and the performance of FC. Therefore, developing excellent PEMs is the focus of researchers. Metal–organic frameworks (MOFs) composed of metal ions/clusters and organic ligands have attracted extensive attention in the field of proton conduction. The hybrid membranes formed by MOFs and polymers show excellent performances and design concepts, which have great prospects in commercial application. This paper summarizes the research progress of MOFs‐based hybrid membranes as PEMs applied in hydrogen–oxygen FCs and direct methanol FCs, in which the different polymers used as substrates are also summed up.
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods
Authors: Hönig Sophia M. N. , Lemmen Christian , Rarey Matthias 
Published: October 2022

AbstractThe superposition of small molecules is a standard technique in molecular modeling and for some more advanced in silico applications of drug discovery a critical prerequisite. The aims of superposing molecules are manifold. An assessment of the 3D similarity, an understanding of the SAR in a compound series, or ultimately an estimate of the likelihood of a compound to be active and selective against a target protein of interest. Considering so many objectives it is not surprising that new superpositioning methods are continuously developed and the overlay problem cannot be considered solved. We present 51 superposition methods with a focus on those published in the 21st century. For 36 methods that are currently available, we briefly describe and compare the respective pose generation and scoring processes. While the modeling community got a wealth of methods at hand, the scientific necessity of rigorous and comparable benchmarking becomes apparent.This article is categorized under:
Data Science > Chemoinformatics
Software > Molecular Modeling
Synthesis and Crystal‐Structure Analysis of the K2NiF4‐Type Hydride Oxides LiLnEuH2−xO2 (Ln=La, Ce, Pr, Nd, Sm) and LiEu2H3O by Neutron and X‐Ray Diffraction
Authors: Hoslauer Jean‐Louis , Zapp Nicolas , Fischer Henry E. , Rudolph Daniel , Kohlmann Holger , Schleid Thomas 
Published: October 2022

AbstractThe hydride oxides LiLnEuH2−xO2 (Ln=La, Ce, Pr, Nd and Sm) were synthesized by reaction of the lanthanide sesquioxides with europium monoxide, europium dihydride and lithium hydride under inert conditions at 750 °C as black powders. They crystallize in the tetragonal K2NiF4‐type structure (space group: I4/mmm) with a mixed Ln3+/Eu2+ occupation. The crystal structures of the europium representatives LiLaEuH2−xO2 and LiLaEuD2−xO2 were analyzed by powder neutron diffraction data at short wavelengths (λ=70 pm). Hydrogen (deuterium) and oxygen atoms occupy distinct crystallographic sites with considerable vacancy concentrations on the hydrogen positions (a=363.80(8) pm, c=1323.3(3) pm, c/a=3.637 for LiLaEuH1.26(4)O2 and a=363.43(5) pm, c=1321.6(2) pm, c/a=3.636 for LiLaEuD1.41(2)O2). Moving from the mixed Ln/Eu occupation in LiLnEuH2O2 to Ln=Eu2+, we obtained the mixed‐anionic phase LiEu2H3O, which crystallizes in the same structure type with a=370.04(2) pm, c=1317.32(8) pm and c/a=3.560.
Study of the Roberge-Weiss phase caused by external uniform classical electric field using lattice QCD approach
Authors: Yang Ji-Chong , Chang Xiao-Ting , Chen Jian-Xing 
Published: October 2022

Abstract
The effect of an external electric field on the quark matter is an important question due to the presence of strong electric fields in heavy ion collisions. In the lattice QCD approach, the case of a real electric field suffers from the ‘sign problem’, and a classical electric field is often used similar as the case of chemical potential. Interestingly, in axial gauge a uniform classical electric field actually can correspond to an inhomogeneous imaginary chemical potential that varies with coordinate. On the other hand, with imaginary chemical potential, Roberge-Weiss (R-W) phase transition occurs. In this work, the case of a uniform classical electric field is studied by using lattice QCD approach, with the emphasis on the properties of the R-W phase. Novel phenomena show up at high temperatures. It is found that, the chiral condensation oscillates with z at high temperatures, and so is the absolute value of the Polyakov loop. It is verified that the charge density also oscillates with z at high temperatures. The Polyakov loop can be described by an ansatz Ap + Σq=u,dCq exp (LτQqiazeEz), where Ap is a complex number and Cd> 0, Cu ≥ 0 are real numbers that are fitted for different temperatures and electric field strengths. As a consequence, the behavior of the phase of Polyakov loop is different depending on whether the Polyakov loop encloses the origin, which implies a possible phase transition.
Paranilpotency in uncountable groups
Authors: Trombetti Marco 
Published: October 2022

AbstractThe aim of this paper is to provide a contribution to the theory of uncountable groups and to that of paranilpotent groups. Extending the structural results in Franciosi and de Giovanni (Ricerche Mat 40:321–333, 1991) and de Giovanni et al. (Comm Algebra 49:3020–3033, 2021), we prove that locally soluble minimal non-paranilpotent groups, i.e. non-paranilpotent groups whose proper subgroups are paranilpotent, are soluble. It is also shown that the class of paranilpotent groups is countably recognizable and, as an application of these results, that a soluble uncountable group whose proper uncountable subgroups are paranilpotent is itself paranilpotent.
Changes in bioavailability of zinc during malting process and wort production
Authors: Nobis Arndt , Berg Benjamin , Gastl Martina , Becker Thomas 
Published: October 2022

AbstractTrace metals, particularly zinc, influence the growth and metabolism of yeast. In the literature the recommended concentration of zinc in pitching wort is > 0.15 mg/L; lower concentrations cause fermentation problems and reduce in consequence final beer quality. The aim of this study was the exploration of changes in bioavailability (available zinc), which was never considered before, and in the mass balance of total zinc during malting process and wort production. Therefore, the work comprised two parts: (1) investigating the effect of malt modification on zinc content and bioavailability of, respectively, produced malt depending on malt modification by varying the steeping degree (38–48%) in the malting process and (2) examining the effect of zinc losses and changes in bioavailability in the by-products (spent grain and hot break) by performing brewing trials up to pitching wort. Zinc was measured by atomic absorption spectroscopy. We applied a specific extraction scheme to evaluate first the bioavailability of zinc in brewing-related samples. In the malting process, total zinc losses increased with greater modification level of the malt samples, although bioavailability increased simultaneously. Spent grain was the primary zinc loss by-product (98%) in the brewing process. The distribution of the binding forms of zinc in hot break and spent grain was significantly altered with an increase in the less water-soluble binding forms of zinc.
Quinone binding site in a type VI sulfide:quinone oxidoreductase
Authors: Miklovics Nikolett , Duzs Ágnes , Balogh Fanni , Paragi Gábor , Rákhely Gábor , Tóth András 
Published: October 2022

Abstract

Monotopic membrane-bound flavoproteins, sulfide:quinone oxidoreductases (SQRs), have a variety of physiological functions, including sulfide detoxification. SQR enzymes are classified into six groups. SQRs use the flavin adenine dinucleotide (FAD) cofactor to transfer electrons from sulfide to quinone. A type VI SQR of the photosynthetic purple sulfur bacterium, Thiocapsa roseopersicina (TrSqrF), has been previously characterized, and the mechanism of sulfide oxidation has been proposed. This paper reports the characterization of quinone binding site (QBS) of TrSqrF composed of conserved aromatic and apolar amino acids. Val331, Ile333, and Phe366 were identified near the benzoquinone ring of enzyme-bound decylubiquinone (dUQ) using the TrSqrF homology model. In silico analysis revealed that Val331 and Ile333 alternately connected with the quinone head group via hydrogen bonds, and Phe366 and Trp369 bound the quinones via hydrophobic interactions. TrSqrF variants containing alanine (V331A, I333A, F366A) and aromatic amino acid (V331F, I333F, F366Y), as well as a C-terminal α-helix deletion (CTD) mutant were generated. These amino acids are critical for quinone binding and, thus, catalysis. Spectroscopic analyses proved that all mutants contained FAD. I333F replacement resulted in the lack of the charge transfer complex. In summary, the interactions described above maintain the quinone molecule’s head in an optimal position for direct electron transfer from FAD. Surprisingly, the CTD mutant retained a relatively high level of specific activity while remaining membrane-anchored. This is a unique study because it focuses on the QBS and the oxidative stage of a type VI sulfide-dependent quinone reduction.

Key points
• V331, I333, F366, and W369 were shown to interact with decylubiquinone in T. roseopersicina SqrF
• These amino acids are involved in proper positioning of quinones next to FAD
• I333 is essential in formation of a charge transfer complex from FAD to quinone

Graphical abstract
Modularizing Earth system models for interactive simulation
Authors: Claus Martin , Gundlach Sven , Hasselbring Wilhelm , Jung Reiner , Rath Willi , Schnoor Henning 
Published: October 2022

AbstractInteractive exploration of Earth system simulations may have great potential to improve the scientific modeling process. It will allow monitoring of the state of the simulation via dashboards presenting real-time diagnostics within a digital twin world. We present the state of the art for Earth system modeling in this context. Cross-domain data handling and fusion will make it possible to integrate model and observation data in the context of digital twins of the ocean. Domain-driven modularization of monolithic Earth system models allows one to recover interfaces for such a cross-domain fusion. Reverse engineering with static and dynamic analysis enables modularization of Earth system models. The modularization does not only help with restructuring existing Earth system models, it also makes it possible to integrate additional scientific domains into the interactive simulation environment.
LSPIV analysis of ship-induced wave wash
Authors: Fleit Gábor , Baranya Sándor 
Published: October 2022

AbstractShip-induced wave wash affects the hydromorphological and ecological state of rivers through various mechanisms. The direct proximity of the riverbank is usually the most exposed, as the hydrodynamic stresses are the highest in these shallow water areas. Contrary to the steady and almost still, natural flow conditions (i.e., no waves of anthropogenic source), shoaling and breaking of ship waves increase the hydrodynamic stresses by orders of magnitudes, having notable ecological consequences, and resulting in bank erosion as well. Due to the shallow water depths and temporary drying, conventional measurement techniques are no longer applicable in these areas. In this study, large-scale particle image velocimetry (LSPIV) is used to quantify the prevailing flow conditions. In the absence of ground truth data in the wave breaking region, a high-resolution computational fluid dynamics model—verified with field pressure and acoustic Doppler velocimetry data—is used for the cross-validation of the LSPIV results. The results underline the applicability of LSPIV for the hydrodynamic analysis of wave velocities in this special riverine swash zone, which is of key importance from the aspect of ecology and bank erosion as well.
Graphical abstract
Effects of spatial variation in dose delivery: what can we learn from radon-related lung cancer studies?
Authors: Madas Balázs G. , Boei Jan , Fenske Nora , Hofmann Werner , Mezquita Laura 
Published: October 2022

AbstractExposure to radon progeny results in heterogeneous dose distributions in many different spatial scales. The aim of this review is to provide an overview on the state of the art in epidemiology, clinical observations, cell biology, dosimetry, and modelling related to radon exposure and its association with lung cancer, along with priorities for future research. Particular attention is paid on the effects of spatial variation in dose delivery within the organs, a factor not considered in radiation protection. It is concluded that a multidisciplinary approach is required to improve risk assessment and mechanistic understanding of carcinogenesis related to radon exposure. To achieve these goals, important steps would be to clarify whether radon can cause other diseases than lung cancer, and to investigate radon-related health risks in children or persons at young ages. Also, a better understanding of the combined effects of radon and smoking is needed, which can be achieved by integrating epidemiological, clinical, pathological, and molecular oncology data to obtain a radon-associated signature. While in vitro models derived from primary human bronchial epithelial cells can help to identify new and corroborate existing biomarkers, they also allow to study the effects of heterogeneous dose distributions including the effects of locally high doses. These novel approaches can provide valuable input and validation data for mathematical models for risk assessment. These models can be applied to quantitatively translate the knowledge obtained from radon exposure to other exposures resulting in heterogeneous dose distributions within an organ to support radiation protection in general.
Exact series solutions of composite beams with rotationally restrained boundary conditions: static analysis
Authors: Zhang Yuan , Zhang Lei , Zhang Sigong 
Published: October 2022

AbstractThe structural performance of composite beams is sensitive to load distribution as well as actual boundary conditions. Although the composite beam theory has been solidly established and exact solutions have been readily developed for various loading and boundary conditions, almost all of them are limited to classical boundary conditions (free, pinned and clamped) and there has been little discussion about the actual support conditions in real structures. The general representation of actual boundary conditions can be defined as rotationally restrained edges. In this research, an analytical model with exact series-type solutions was developed for composite beams with rotationally restrained edges. The model and displacement solutions were validated by other analytical methods and numerical results. The influence of rotational and end-slip restraints was investigated. It was found that the deflection and interface slip of composite beams are highly affected by both restraints introduced by the actual boundary conditions. The current model can be used as a benchmark for future design methods considering the realistic boundary conditions of composite beams.