bluuebunny/crossref_metadata_2025_split huggingface dataset:
Calculation of the macroscopic mechanical properties of polyamide 6.6 underwater influence using molecular dynamics simulations, hyperelastic material modeling of the amorphous fraction, and homogenization schemes
Authors: Pilz Tim , Melzer Felix , Dahlmann Rainer , Hopmann Christian 
Published: August 2023

AbstractThe macroscopic mechanical properties of water‐influenced polyamide 6.6 is analyzed by combining molecular dynamics simulation and experimental measurements of the media concentration and the degree of crystallization. The mechanical properties of α‐crystalline and amorphous polyamide 6.6 are analyzed separately by using molecular dynamics simulations. The anisotropic linear‐elastic stiffness tensor of the crystalline material is determined by unidirectional tensile and shear stress simulations. The deformations of amorphous simulation cells with different water concentrations are fitted in a compressible hyperelastic Yeoh material model. The media concentration of tensile specimens conditioned in air with 50% relative humidity at 23°C and in water is determined after different conditioning times. The degree of crystallization of the material is determined using Differential Scanning Calorimetry. Both parameters are used to estimate the macroscopic mechanical properties of polyamide 6.6. The homogenization schemes by Reuss and Ahzi are compared to calculate the resulting macroscopic properties. Tensile tests are used to validate the calculated properties: The weakening of the material due to water molecules in the amorphous phase can be shown, but it is underestimated in the methods used.
The effect of peroxides on the structure of high‐melt‐strength polylactide with long‐chain branched architecture or micro‐crosslinking
Authors: Zhang Shaojie , Gong Xiangyun , Zhao Caixia , Zou Guoxiang 
Published: August 2023

AbstractLong‐chain branched polylactides (PLA‐LCB) with high melt strength were prepared through a melting reaction using Trigonox301 or dicumyl peroxide (DCP). During this reaction, random chain scissions, branching reactions, and cross‐linking reactions took place, as confirmed by the torque‐time rheograms and gel permeation chromatography profiles. It is evident that the random chain scissions are more prominent in PLA‐LCBD compared to PLA‐LCBT. The rheological characterization further elucidated the formation of LCB architecture. With an increase in the content of Trigonox301 or DCP, both branch‐on‐branch architecture and cross‐linked architecture were observed. The preference for branch‐on‐branch architectures was found to be higher in PLA‐LCBT as compared to PLA‐LCBD. Additionally, the presence of gel fraction was more easily detectable in PLA‐LCBD samples, indicating a higher likelihood of cross‐linking reactions in these samples. The emergence of new peaks at the positions of 1.82 and 1.47 ppm establishes a solid theoretical foundation for the potential reaction mechanism. One possible explanation proposed is that the reaction rate of free radicals originating from PLA‐LCBD samples is significantly higher than the diffusion rate of macromolecular free radicals. Consequently, the occurrence of a free radical chain transfer reaction is limited to a very small region, resulting in the formation of a cross‐linked structure. While the free radicals that are produced by the cyclic peroxide actively contribute to the graft reaction, thereby promoting the formation of the LCB structure with a micro‐crosslinking component.
Characterization of the prenatal renal phenotype associated with 17q12, HNF1B, microdeletions
Authors: Verscaj Courtney P. , Velez‐Bartolomei Frances , Bodle Ethan , Chan Katie , Lyons Michael J. , Thorson Willa , Tan Wen‐Hann , Rodig Nancy , Graham John M. , Peron Angela , Quintero‐Rivera Fabiola , Zackai Elaine H. , Thomas Mary Ann , Stevens Cathy A. , Adam Margaret P. , Bird Lynne M. , Jones Marilyn C. , Matalon Dena R. 
Published: August 2023

AbstractObjectiveRecurrent deletions involving 17q12 are associated with a variety of clinical phenotypes, including congenital abnormalities of the kidney and urinary tract (CAKUT), maturity onset diabetes of the young, type 5, and neurodevelopmental disorders. Structural and/or functional renal disease is the most common phenotypic feature, although the prenatal renal phenotypes and the postnatal correlates have not been well characterized.MethodWe reviewed pre‐ and postnatal medical records of 26 cases with prenatally or postnatally identified 17q12/HNF1B microdeletions (by chromosomal microarray or targeted gene sequencing), obtained through a multicenter collaboration. We specifically evaluated 17 of these cases (65%) with reported prenatal renal ultrasound findings.ResultsHeterogeneous prenatal renal phenotypes were noted, most commonly renal cysts (41%, n = 7/17) and echogenic kidneys (41%), although nonspecific dysplasia, enlarged kidneys, hydronephrosis, pelvic kidney with hydroureter, and lower urinary tract obstruction were also reported. Postnatally, most individuals developed renal cysts (73%, 11/15 live births), and there were no cases of end‐stage renal disease during childhood or the follow‐up period.ConclusionOur findings demonstrate that copy number variant analysis to assess for 17q12 microdeletion should be considered for a variety of prenatally detected renal anomalies. It is important to distinguish 17q12 microdeletion from other etiologies of CAKUT as the prognosis for renal function and presence of associated findings are distinct and may influence pregnancy and postnatal management.
Release of ‘UF_AlfPers_2015’, a nondormant alfalfa cultivar for the southeastern United States
Authors: Rios Esteban F. , Munoz Patricio , Lopez Yolanda , Quesenberry Kenneth 
Published: August 2023

AbstractThe alfalfa (Medicago sativa L.) cultivar ‘UF_AlfPers_2015’ (Reg. no. CV‐208, PI 702791) was developed by the Agronomy Department, a unit of the Florida Agricultural Experiment Station, University of Florida Institute of Food and Agricultural Sciences (UF‐IFAS), and was released in 2021. The need for high‐yielding and persistent nondormant alfalfa cultivars adapted to the southeastern United States continues to be a factor limiting the adoption and use of alfalfa in the region. A group of 17 alfalfa plants selected from a pasture of ‘Florida 99’ were intercrossed in isolation to produce UF_AlfPers_2015. The experimental line was evaluated for herbage accumulation (HA), persistence, and nutritive value in Florida and other states. UF_AlfPers_2015 had superior HA (20% greater than Florida 99 and 30% than ‘Bulldog 805’ on average) and improved persistence and showed similar nutritive value compared with other cultivars in Florida. UF_AlfPers_2015 had greater HA than ‘Alfagraze 600 RR’ in Gene Autry, OK, and similar HA compared with Bulldog 505 and Bulldog 805 in Gene Autry, OK; Vashti, TX; and Brooksville, MS. UF_AlfPers_2015 is a nondormant (fall dormancy 9) alfalfa cultivar. A US Plant Variety Protection application has been filed, and breeder seed will be maintained by the Agronomy Department of UF‐IFAS.
‘USDA‐Yeti’ orchardgrass (Dactylis glomerata L.), a new orchardgrass cultivar that combines excellent winterhardiness and agronomic performance
Authors: Robins Joseph G. , Jensen Kevin B. , Buffham J. Ramsey , Bushman B. Shaun , Heaton Kevin 
Published: August 2023

AbstractThe USDA‐ARS announces the release of ‘USDA‐Yeti’ (Reg. no. CV‐17, PI 702557) orchardgrass (Dactylis glomerata L.). Winter injury and mortality are important issues for orchardgrass production on sites with harsh winter conditions. USDA‐Yeti was developed from the USDA‐UTWH‐102 germplasm for increased winterhardiness and agronomic performance. USDA‐Yeti was then evaluated in multi‐location and multi‐year trials at Cassia County, ID, and at Cache, Davis, and Garfield County, UT, locations for winterhardiness and agronomic performance against 11 orchardgrass cultivars and one improved germplasm. Across years and locations, USDA‐Yeti was 10%–30% more winter hardy than all cultivars but the Canadian cultivar ‘AC Killarney’. Additionally, USDA‐Yeti established stands and produced herbage dry mass greater than or similar to all the included cultivars. USDA‐Yeti also had similar nutritive value to the other cultivars. Thus, USDA‐Yeti combines excellent winterhardiness and herbage dry mass production with good nutritive value for use on sites that possess risk of orchardgrass winter injury and mortality.
Influence of thermo‐oxidative aging on the mechanical properties of the bead foams made of polycarbonate and polypropylene
Authors: Weingart Nick , Raps Daniel , Lamka Marc , Demleitner Martin , Altstädt Volker , Ruckdäschel Holger 
Published: August 2023

AbstractBead foams made from standard polymers such as expanded polystyrene (EPS) or expanded polypropylene (EPP) are widely used in everyday products. In order to expand the application window of bead foams, the industry, such as the automotive industry among others, is striving for higher‐performance materials to create a lightweight material for high‐temperature applications. New bead foams such as expanded polycarbonate (EPC) are emerging to offer a wider range of solutions, with thermo‐mechanical properties constantly improving. EPC has excellent mechanical properties, which has been shown in our previous work. To fully understand the capabilities of a material for high‐temperature applications, it is important to know what happens when it is exposed to conditions, that lead to aging. Morphological studies, as well as mechanical characterizations help to determine the properties of EPC compared to EPP. Since thermo‐oxidative aging of thermoplastic foams is almost unexplored, especially in the field of bead foams, this research represents an important contribution to the understanding of material behavior and development. Time‐consuming aging tests were able to confirm that EPC is not only a very thermally stable material, but also able to provide reasonable mechanical performance after aging, compared to EPP.
Hexamethylene amiloride binds the SARS‐CoV‐2 envelope protein at the protein–lipid interface
Authors: Somberg Noah H. , Medeiros‐Silva João , Jo Hyunil , Wang Jun , DeGrado William F. , Hong Mei 
Published: August 2023

AbstractThe SARS‐CoV‐2 envelope (E) protein forms a five‐helix bundle in lipid bilayers whose cation‐conducting activity is associated with the inflammatory response and respiratory distress symptoms of COVID‐19. E channel activity is inhibited by the drug 5‐(N,N‐hexamethylene) amiloride (HMA). However, the binding site of HMA in E has not been determined. Here we use solid‐state NMR to measure distances between HMA and the E transmembrane domain (ETM) in lipid bilayers. 13C, 15N‐labeled HMA is combined with fluorinated or 13C‐labeled ETM. Conversely, fluorinated HMA is combined with 13C, 15N‐labeled ETM. These orthogonal isotopic labeling patterns allow us to conduct dipolar recoupling NMR experiments to determine the HMA binding stoichiometry to ETM as well as HMA‐protein distances. We find that HMA binds ETM with a stoichiometry of one drug per pentamer. Unexpectedly, the bound HMA is not centrally located within the channel pore, but lies on the lipid‐facing surface in the middle of the TM domain. This result suggests that HMA may inhibit the E channel activity by interfering with the gating function of an aromatic network. These distance data are obtained under much lower drug concentrations than in previous chemical shift perturbation data, which showed the largest perturbation for N‐terminal residues. This difference suggests that HMA has higher affinity for the protein–lipid interface than the channel pore. These results give insight into the inhibition mechanism of HMA for SARS‐CoV‐2 E.
Computational analysis of regulatory regions in human protein kinases
Authors: Pei Jimin , Cong Qian 
Published: August 2023

AbstractEukaryotic proteins often feature modular domain structures comprising globular domains that are connected by linker regions and intrinsically disordered regions that may contain important functional motifs. The intramolecular interactions of globular domains and nonglobular regions can play critical roles in different aspects of protein function. However, studying these interactions and their regulatory roles can be challenging due to the flexibility of nonglobular regions, the long insertions separating interacting modules, and the transient nature of some interactions. Obtaining the experimental structures of multiple domains and functional regions is more difficult than determining the structures of individual globular domains. High‐quality structural models generated by AlphaFold offer a unique opportunity to study intramolecular interactions in eukaryotic proteins. In this study, we systematically explored intramolecular interactions between human protein kinase domains (KDs) and potential regulatory regions, including globular domains, N‐ and C‐terminal tails, long insertions, and distal nonglobular regions. Our analysis identified intramolecular interactions between human KDs and 35 different types of globular domains, exhibiting a variety of interaction modes that could contribute to orthosteric or allosteric regulation of kinase activity. We also identified prevalent interactions between human KDs and their flanking regions (N‐ and C‐terminal tails). These interactions exhibit group‐specific characteristics and can vary within each specific kinase group. Although long‐range interactions between KDs and nonglobular regions are relatively rare, structural details of these interactions offer new insights into the regulation mechanisms of several kinases, such as HASPIN, MAPK7, MAPK15, and SIK1B.
Modelling the interaction between a pest (Aculops lycopersici), two predators (Pronematus ubiquitus and Macrolophus pygmaeus) and climate variables: a 3‐year greenhouse study in a tomato crop
Authors: Moerkens Rob , Vangansbeke Dominiek , Duarte Marcus V. A. , Bellinkx Stijn , De Roo Elana , Pijnakker Juliette , Wäckers Felix 
Published: August 2023

AbstractBACKGROUNDThe tomato russet mite, Aculops lycopersici, is a major pest in tomato crops, causing damage through leaf and stem browning, defoliation and russeting of fruit. Biological control of this mite on tomato plants is difficult. While several phytoseiid mites feed on the pest, they cannot survive, move, or reproduce on tomato plants due to the presence of glandular trichomes. Pronematus ubiquitus has recently been identified as a biocontrol agent of A. lycopersici in tomato crops, but the predator–prey interaction between these two species is not well studied. In this paper, we present a validated logistic regression predator–prey model based on a 3‐year study supplemented with additional datasets. Besides the predator and the prey, this model takes into account an extra generalist predator, Macrolophus pygmaeus, and various climate parameters.RESULTSThe population trend of A. lycopersici is best explained by the presence of the predator P. ubiquitus, the relative humidity and the fact that the crop was lit or unlit using artificial light. P. ubiquitus has proved to be an efficient biocontrol agent of A. lycopersici. For P. ubiquitus the presence of M. pygmaeus, the vapour pressure deficit, the number of light hours and radiation explained the population trend best. For both the predator and the prey density‐dependent interactions were identified. Model outcomes are discussed in detail.CONCLUSIONOur study provides insights into the potential use of P. ubiquitus as a biocontrol agent for A. lycopersici in tomato crops in combination with M. pygmaeus. However, we highlight the importance of considering the presence of other predators and environmental conditions when developing integrated pest management strategies. © 2023 Society of Chemical Industry.
Polyphyllin VII induces autophagy‐dependent ferroptosis in human gastric cancer through targeting T‐lymphokine‐activated killer cell‐originated protein kinase
Authors: Xiang Yuchen , Wan Fang , Ren Yuliang , Yang Dan , Xiang Ke , Zhu Bingxin , Ruan Xuzhi , Li Shuzhen , Zhang Liang , Liu Xuewen , Si Yuan , Liu Ying 
Published: August 2023

AbstractT‐lymphokine‐activated killer cell‐originated protein kinase (TOPK) is a serine–threonine kinase that is overexpressed in gastric cancer (GC) and promotes tumor progression. Polyphyllin VII (PPVII), a pennogenin isolated from the rhizomes of Paris polyphylla, shows anticancer effects. Here, we explored the antitumor activity and mechanism of PPVII in GC. Ferroptosis was detected by transmission electron microscope, malondialdehyde, and iron determination assays. Autophagy and its upstream signaling pathway were detected by Western blot, and gene alterations. The binding of PPVII and TOPK was examined through microscale thermophoresis and drug affinity responsive target stability assays. An in vivo mouse model was performed to evaluate the therapeutic of PPVII. PPVII inhibits GC by inducing autophagy‐mediated ferroptosis. PPVII promotes the degradation of ferritin heavy chain 1, which is responsible for autophagy‐mediated ferroptosis. PPVII activates the Unc‐51‐like autophagy‐activating kinase 1 (ULK1) upstream of autophagy. PPVII inhibits the activity of TOPK, thereby weakening the inhibition of downstream ULK1. PPVII stabilizes the dimer of the inactive form of TOPK by direct binding. PPVII inhibits tumor growth without causing obvious toxicity in vivo. Collectively, this study suggests that PPVII is a potential agent for the treatment of GC by targeting TOPK to activate autophagy‐mediated ferroptosis.
Szeged index of hollow hexagons
Authors: Lopera Carolina , Cruz Roberto 
Published: August 2023

AbstractThe Szeged index of a connected graph () is a well known distance based topological index. A primitive coronoid system is a coronoid system formed by a single chain in a macro‐cyclic arrangement consisting of linearly and angularly annelated hexagons. The angular hexagons are called corners. A hollow hexagon is a primitive coronoid system with exactly six corners. In this paper we calculate the values of Szeged index of hollow hexagons using the cut method.
A Coupled‐Dipolar Plasmonic Antenna for Enhanced and Directional Emission from a Single NV Center at the Generalized Kerker Condition
Authors: Inam Faraz A. , Nair Rajesh V. 
Published: August 2023

AbstractPlasmonic antennas are widely used to achieve substantial emission rate enhancement. These antennas suffer from significant absorption losses that preclude the observation of Kerker conditions in such systems. The perfect balancing of the Mie‐scattering moments in an antenna at the generalized Kerker condition provides radiation directionality to its far‐field scattering pattern and zero absorption losses, a situation not achievable for a plasmonic system. Here, using both theoretical and computational approaches, the superposition of Mie‐scattering moments induced by coupling two individual silver (Ag) cylinders in a coupled‐dipolar plasmonic antenna is discussed. This results in the balancing of multipolar moments to a large extent with unidirectional scattering and hence the generalized Kerker condition in a plasmonic system. By placing a nanodiamond‐based single NV‐ center in the plasmonic gap‐cavity formed between the two Ag cylinders, >300 times Purcell enhancement is achieved with improved emission directionality leading to 80% collection efficiency. The proposed coupled‐dipolar plasmonic antenna is well suited for generating bright single photon emissions with a GHz emission rate, which is helpful for quantum photonic applications.
The impact of the embryo banking on the cumulative live birth rate in women with poor ovarian response according to the Bologna criteria
Authors: Ge Qiu Lin , Teng Xiao Ming , Chen Miao Xin , Li Kun Ming , Ng Ernest Hung Yu , Chen Zhi Qin 
Published: August 2023

AbstractPurposeTo evaluate the impact of embryo banking on the cumulative live birth rate (CLBR) and the time to live birth (TTLB) in poor ovarian responders (POR) according to the Bologna criteria.MethodsA total of 276 infertile women undergoing IVF with POR were included in this retrospective study. They were divided into two groups with (n = 121) or without (n = 155) embryo banking at the discretion of the attending physicians. A total of 656 and 405 stimulation cycles were started in the two groups respectively during the 24 month follow‐up.ResultsThe biochemical pregnancy, clinical pregnancy, ongoing pregnancy, and live birth rate per transfer were comparable between two groups (p > 0.05). The CLBR was significantly lower in the banking group than in the non‐banking group (31.4% (38/121) and 43.2% (67/151), p < 0.05). TTLB was significantly longer in the banking group (20.5 months vs. 16.0 months, p < 0.001). In the Kaplan–Meier analysis, the cumulative incidence of live birth was significantly lower in the banking group compared with the non‐banking group (Log rank test, chi‐square = 21.958, p < 0.001).ConclusionsEmbryo banking in women undergoing IVF with POR based on the Bologna criteria reduces CLBR and lengthens TTLB when compared with no embryo banking.
Widespread microplastic pollution in Indiana, USA, rivers
Authors: Conard Whitney M. , O'Reilly Katherine E. , Hartlage Carson , Lamberti Gary A. 
Published: August 2023

AbstractMicroplastics (i.e., plastic particles <5 mm in size) are aquatic contaminants of emerging concern but are poorly quantified in flowing waters of the midwestern USA. Microplastics enter streams and rivers through a variety of pathways (e.g., wastewater effluent, breakdown of larger plastic debris, atmospheric deposition) and can potentially harm aquatic organisms through both direct consumption and indirect contamination from sorbed toxins. In this study, we quantified microplastic concentrations and types (i.e., beads, fibers, films, foams, fragments) in nine Indiana watersheds representing a gradient of dominant land use (i.e., agricultural, urban, and forested). We predicted that microplastic concentration would be higher in watersheds with higher percentages of urban and agricultural land use than in forested watersheds. Our results revealed measurable quantities of microplastics in samples from all watersheds, but microplastic concentration did not vary significantly with land use or longitudinally within watersheds. Fibers were the dominant form of microplastic at all sites, suggesting that fibers may be transported primarily through atmospheric deposition rather than via direct runoff from the surrounding landscape. We conclude that rivers have a different microplastic “signature” than large lakes, likely due to retention characteristics of flowing water ecosystems, unique microplastic sources, and a shorter legacy of microplastic pollution.