bluuebunny/crossref_metadata_2025_split huggingface dataset:
Atomic‐level thermodynamics analysis of the binding free energy of SARS‐CoV‐2 neutralizing antibodies
Authors: Lee Jihyeon , Seok Chaok , Ham Sihyun , Chong Song‐Ho 
Published: December 2022

AbstractUnderstanding how protein–protein binding affinity is determined from molecular interactions at the interface is essential in developing protein therapeutics such as antibodies, but this has not yet been fully achieved. Among the major difficulties are the facts that it is generally difficult to decompose thermodynamic quantities into contributions from individual molecular interactions and that the solvent effect—dehydration penalty—must also be taken into consideration for every contact formation at the binding interface. Here, we present an atomic‐level thermodynamics analysis that overcomes these difficulties and illustrate its utility through application to SARS‐CoV‐2 neutralizing antibodies. Our analysis is based on the direct interaction energy computed from simulated antibody–protein complex structures and on the decomposition of solvation free energy change upon complex formation. We find that the formation of a single contact such as a hydrogen bond at the interface barely contributes to binding free energy due to the dehydration penalty. On the other hand, the simultaneous formation of multiple contacts between two interface residues favorably contributes to binding affinity. This is because the dehydration penalty is significantly alleviated: the total penalty for multiple contacts is smaller than a sum of what would be expected for individual dehydrations of those contacts. Our results thus provide a new perspective for designing protein therapeutics of improved binding affinity.
PI3K/Akt/CncC signaling pathway mediates the response to EPN‐Bt infection in Holotrichia parallela larvae
Authors: Li Er‐Tao , Wu Han‐Jia , Wang Zhi‐Min , Li Ke‐Bin , Zhang Shuai , Cao Ya‐Zhong , Yin Jiao 
Published: December 2022

AbstractBackgroundCombining the entomopathogenic nematode (EPN), Heterorhabditis beicherriana LF strain, and Bacillus thuringiensis (Bt) HBF‐18 strain is a practical strategy to manage the larvae of Holotrichia parallela Motschulsky (white grubs). However, the mechanisms underlying the larval defense response to this combined biocontrol strategy are unknown.ResultsThe activities of some antioxidant enzymes (SOD, POD, CAT) and some detoxifying enzymes (AChE, P‐450, CarE, GST) in grubs showed an activation–inhibition trend throughout the EPN‐Bt exposure time course. Eight potentially key antioxidant and detoxifying enzyme genes in response to EPN‐Bt infection were identified from the midgut of grubs through RNA sequencing. After silencing CAT, CarE18, and GSTs1, the enzyme activities were significantly decreased by 30.29%, 68.80%, and 34.63%, respectively. Meanwhile, the mortality of grubs was increased by 18.40%, 46.30%, and 42.59% after exposure to EPN‐Bt for 1 day. Interestingly, the PI3K/Akt signaling pathway was significantly enriched in KEGG enrichment analysis, and the expression levels of phosphatidylinositol 3‐kinase (PI3K), protein kinase B (Akt), cap ‘n’ collar isoform‐C (CncC), kelch‐like ECH‐associated protein 1 (Keap1), and CarE18 were all up‐regulated when exposed to EPN‐Bt for 1 day. Furthermore, RNAi‐mediated PI3K silencing showed a similar down‐regulated trend between PI3K/Akt/CncC and CarE18. Moreover, silencing PI3K rendered grubs more susceptible to EPN‐Bt and accelerated symbiotic bacteria multiplication in grubs.ConclusionThese results suggest that the PI3K/Akt/CncC pathway mediates the expression of CarE18 and participates in the defense response of H. parallela larvae against EPN‐Bt infection. Our data provide valuable insights into the design of appropriate management strategies for this well‐known agricultural pest. © 2022 Society of Chemical Industry.
Azadirachtin‐based insecticide impairs testis morphology and spermatogenesis of the southern armyworm Spodoptera eridania (Lepidoptera: Noctuidae)
Authors: Scudeler Elton Luiz , Daquila Bruno Vinicius , de Carvalho Shelly Favorito , Conte Helio , Padovani Carlos Roberto , dos Santos Daniela Carvalho 
Published: December 2022

AbstractBackgroundIn the search for alternative tools for integrated pest management, azadirachtin, a botanical insecticide, has been used with the most promising activity against Spodoptera spp., but the mechanism of cytotoxicity on reproductive organs remains unclear. Spodoptera eridania (Stoll, 1782) is a polyphagous pest with great economic importance that has become an important target to elucidate the action of azadirachtin on the reproductive organs of insect pests, helping to understand the deleterious effects caused by its exposure. This study evaluated the effects of chronic exposure to azadirachtin on the morphology and ultrastructure of S. eridania larval testes as well as larval development.ResultsAzadirachtin exposure (6 or 18 mg a.i. L−1) caused a progressive increase in cumulative mortality and reduced gain in body mass after 5 days. Testicular structure indicated a reduction in their size with internal morphological changes such as spermatogonia, spermatogonial, spermatocytes and spermatid cysts in degeneration. The occurrence of cell death in germ and somatic cells was evidenced by the TUNEL technique. Electron microscopy revealed changes in cystic cells, such as cytoplasmic membrane rupture and cytoplasmic vacuolization. Chromatin compaction, changes in the rough endoplasmic reticulum and Golgi complex cisternae were observed in germ cells. Apoptotic bodies occurred between germ cell cysts.ConclusionAzadirachtin damaged the testes of S. eridania larvae, and these changes compromised spermatogenesis and consequently the development of the reproductive potential of this specimen, making azadirachtin a promising botanical insecticide for application in integrated pest management programs. © 2022 Society of Chemical Industry.
Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications
Authors: Zaitsevskii Andréi , Mosyagin Nikolai S. , Oleynichenko Alexander V. , Eliav Ephraim 
Published: December 2022

AbstractA simple procedure to incorporate one‐loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape‐consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing only inner core shells (with principal quantum numbersn ≤ 3 for the two former elements andn ≤ 4 for the latter one) are derived from the solutions of reference atomic SCF problems with the Dirac–Coulomb–Breit Hamiltonian to which the model Lamb shift operator added. QED contributions to atomic valence excitation energies evaluated at the SCF level are demonstrated to exceed the errors introduced by the pseudopotential approximation itself by an order of magnitude. Pilot applications of the new model to calculations of excitation energies of two‐valence‐electron atomic systems using the intermediate‐Hamiltonian relativistic Fock space coupled cluster method reformulated here for incomplete main model spaces are reported. Implications for high‐accuracy molecular excited state calculations are discussed.
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature
Authors: Shabani Mostafa , Movlarooy Tayebeh , Hessami Pilehrood Saeid 
Published: December 2022

AbstractBetween the ferromagnetic semiconductors of the III‐V group, the transition metals (TMs) doped gallium nitride (Ga, TM)N diluted magnetic semiconductor (DMS) shows the most well‐understood and promising applications in spintronic, due to its high Curie temperature. In this research, electronic and magnetic properties of pure armchair (3, 3) and zigzag (5, 0) gallium nitride nanotubes (GaNNTs) and doped with TMs are investigated using the spin‐polarized density functional theory. The spin‐polarized DOS revealed that pure zigzag and armchair GaNNTs are nonmagnetic semiconductors with a direct and indirect bandgap, respectively, in contrast, TMs doped GaNNTs are DMS or half metals (HM). Our results show a high Curie temperature of more than 823 K for Cr and Mn doping, indicating may be good room‐temperature ferromagnetic material for spintronic applications in the future. 11% Cr and Mn atoms doped (3, 3) GaNNT are HM with 100% spin polarization and appear to be good candidates for spintronic applications and especially as spin filter devices.
Structural characteristics of metal (Ni, Cu) doped cobalt phosphide catalysts and mechanism of catalytic hydrogen evolution of NH3BH3
Authors: Xie Rui‐fang , Tang Xiao‐mei , Shui Hui‐ling , Qin Hai‐chuan , Yang Jia‐Jia , Li Lai‐cai 
Published: December 2022

AbstractIn this paper, using density functional theory (DFT) methods, we meticulously investigated the structural properties of cobalt phosphide (CoP) and its Cu‐ and Ni‐doped counterpart. Then, on the surfaces of three catalysts, the hydrogen evolution reaction mechanism of ammonia borane (NH3BH3) was examined in turn, and four possible hydrogen evolution reaction paths of NH3BH3 on the catalyst surface were reviewed. The optimal reaction channel for each catalyst was found by comparing the activation energies of the control steps for several reaction paths, and activation energies of the optimal reaction for CoP, Cu, and Ni‐doped CoP were 31.4, 30.4, and 30.8 kcal/mol, respectively. Cu‐ and Ni‐ doped were beneficial to improve the hydrogen evolution reaction activity of NH3BH3. At the same time, the band structures and density of states of the stable catalysts were calculated. The results showed that near the fermi level, the electron cloud density of Cu and Ni‐doped CoP catalysts increased. The energy gap values of the three catalysts are 43.8, 41.0, and 41.7 kcal/mol, respectively, and the energy gap values of Cu and Ni doped CoP catalysts decrease. The energy gap values of the three catalysts are inversely proportional to their catalytic activities. We believe that these two factors together contribute to the increased catalytic activity of the doped CoP. Our results revealed the correlation between the physical properties of CoP and its metal‐doped catalysts and their catalytic activity.
Multi‐Carrier Generation in Organic‐Passivated Black Silicon Solar Cells with Industrially Feasible Processes
Authors: Zhou Xin , Wan Lu , Li Han , Yang Xueliang , Chen Jingwei , Ge Kunpeng , Yan Jun , Zhang Cuili , Gao Qing , Zhang Xuning , Guo Jianxin , Li Feng , Wang Jianming , Song Dengyuan , Wang Shufang , Flavel Benjamin S. , Chen Jianhui 
Published: December 2022

AbstractThe innate inverse Auger effect within bulk silicon can result in multiple carrier generation. Observation of this effect is reliant upon low high‐energy photon reflectance and high‐quality surface passivation. In the photovoltaics industry, metal‐assisted chemical etching (MACE) to afford black silicon (b‐Si) can provide a low high‐energy photon reflectance. However, an industrially feasible and cheaper technology to conformally passivate the outer‐shell defects of these nanowires is currently lacking. Here, a technology is introduced to infiltrate black silicon nanopores with a simple and vacuum‐free organic passivation layer that affords millisecond‐level minority carrier lifetimes and matches perfectly with existing solution‐based processing of the MACE black silicon. Advancements such as the demonstration of an excellent passivation effect whilst also being low reflectance provide a new technological route for inverse Auger multiple carrier generation and an industrially feasible technical scheme for the development of the MACE b‐Si solar cells.
In Situ Self‐Assembly of Nanoscale Particles into Macroscale Ordered Monolayers with Enhanced Memory Performance
Authors: Li Wang , Sun Ke , Yang Lisong , Mao Xi , Deng Shuai , Jiang Hui , Gu Pan , Cao Bowen , Li Wen , Yi Mingdong , Bain Colin D. , Deng Renhua , Zhu Jintao 
Published: December 2022

AbstractIn situ fabrication of macroscale ordered monolayers of nanoparticles (NPs) on targeted substrates is highly desirable for precision electronic and optical devices, while it remains a great challenge. In this study, a solution is provided to address this challenge by developing a colloidal ink formulation and employing the direct‐ink‐writing (DIW) technique, where on‐demand delivery of ink at a targeted location and directional evaporation with controllable rate are leveraged to precisely guide the deposition of polystyrene‐grafted gold NPs (Au@PS NPs) into a macroscale monolayer with an ordered Au NP array embedded in a PS thin film. A 2D steady‐state diffusion‐controlled evaporation model, which explains the parameter dependence of the experimental results and gives semiquantitative agreement with the experimental evaporation kinetics is proposed. The ordered monolayer is used as both nanocrystal floating gates and the tunneling layer for nonvolatile memory devices. It shows significantly enhanced performance compared with a disordered NP film prepared by spin coating. This approach allows for fine control of NP self‐assembly to print macroscaleordered monolayers directly onto substrates, which has great promise for application in broad fields, including microelectronic and photoelectronic devices, sensors, and functional coatings.
Gold Nanorods and Polymer Micelles Mediated Dual TLR Stimulators Delivery System CPG@Au NRs/M‐R848 Regulate Macrophages Reprogramming and DC Maturation for Enhanced Photothermal Immunotherapy of Melanoma
Authors: Jia YanPeng , Shi Kun , Dai LiQun , He XinLong , Deng HanZhi , Han RuXia , Yang Fan , Chu BingYang , Liao JinFeng , Wei XiaWei , Qian ZhiYong 
Published: December 2022

AbstractSynergistic photothermal immunotherapy has emerged as a favorable therapeutic approach to fight cancer. However, design of an effective photothermal immunotherapy system to suppress tumor growth and simultaneously inhibit tumor metastases continues to be a challenge. Here a dual toll‐like receptor agonists delivery system CPG@Au NRs/m‐R848 for combined photothermal immunotherapy of melanoma is developed. CPG@Au NRs/m‐R848 displays strong antitumor effects by promoting maturation of dendritic cells (DCs) and reprogramming of M2 macrophages into M1 phenotype. Moreover, immunogenic cell death (ICD) induced by photothermal ablation of Au NRs could synergistically produce in situ vaccination effect with CPG ODN and R848, generating systemic and lasting antitumor immunity. It is further proved that CPG@Au NRs/m‐R848 treatment inhibits tumor growth in bilateral B16F10 tumors model by eliciting CD8+ T cell response. Overall, this work suggests that this strategy hold great potential in tumor immunotherapy by regulating tumor‐associated macrophage polarization, triggering DCs maturation and inducing ICD.
Atomic‐Scale Modulation of Synthetic Magnetic Order in Oxide Superlattices
Authors: Jeong Seung Gyo , Song Sehwan , Park Sungkyun , Lauter Valeria , Choi Woo Seok 
Published: December 2022

AbstractAtomic‐scale precision control of magnetic interactions facilitates a synthetic spin order useful for spintronics, including advanced memory and quantum logic devices. Conventional modulation of synthetic spin order has been limited to metallic heterostructures that exploit Ruderman–Kittel–Kasuya–Yosida interaction through a nonmagnetic metallic spacer; however, they face issues arising from Joule heating and/or electric breakdown. The practical realization and observation of a synthetic spin order across a nonmagnetic insulating spacer will lead to the development of spin‐related devices with a completely different concept. Herein, the atomic‐scale modulation of the synthetic spiral spin order in oxide superlattices composed of ferromagnetic metal and nonmagnetic insulator layers is reported. The atomically controlled superlattice exhibits an oscillatory magnetic behavior, representing the existence of a spiral spin structure. Depth‐sensitive polarized neutron reflectometry evidences modulated spiral spin structures as a function of the nonmagnetic insulator layer thickness. Atomic‐scale customization of the spin state can move the field one step further to actual spintronic applications.
Manipulating Deposition Behavior by Polymer Hydrogel Electrolyte Enables Dendrite‐Free Zinc Anode for Zinc‐Ion Hybrid Capacitors
Authors: Liu Chengzhe , Guo Fengjiao , Yang Qi , Mi Hongyu , Ji Chenchen , Yang Nianjun , Qiu Jieshan 
Published: December 2022

AbstractRechargeable aqueous zinc‐ion hybrid capacitors (ZHCs) have aroused unprecedented attention because of their high safety, cost effectiveness, and environmental compatibility. However, the intractable issues of dendrite growth and side reactions at the electrode–electrolyte interface deteriorate durability and reversibility of Zn anodes, deeply encumbering the large‐scale application of ZHCs. Concerning these obstacles, a negatively charged carboxylated chitosan‐intensified hydrogel electrolyte (CGPPHE) with cross‐linked networks is reported to stabilize Zn anodes. Beyond possessing good mechanical characteristics, the CGPPHE with polar groups can reduce the desolvation energy barrier of hydrated Zn2+, constrain the 2D Zn2+ diffusion, and uniformize electric field and Zn2+ flux distributions, assuring dendrite‐free Zn deposition with high plating–stripping efficiency. Concurrently, the hydrophilic CGPPHE alleviates harmful hydrogen evolution and corrosion by abating water activity. Accordingly, Zn|CGPPHE|Zn and Zn|CGPPHE|Cu cells exhibit an extended life exceeding 350 h (1600 mAh cm−2 cumulative capacity under 20 mA cm−2) and a high average coulombic efficiency of 98.2%, respectively. The resultant flexible ZHCs with CGPPHE and template‐regulated carbon cathode present perfect properties in capacity retention (97.7% over 10 000 cycles), energy density (91.8 Wh kg−1), and good mechanical adaptability. This study provides insight into developing novel hydrogel electrolytes toward highly rechargeable and stable ZHCs.
Biomimetic Active Materials Guided Immunogenic Cell Death for Enhanced Cancer Immunotherapy
Authors: Huang Guojun , Liu Lanlan , Pan Hong , Cai Lintao 
Published: December 2022

AbstractDespite immunotherapy emerging as a vital approach to improve cancer treatment, the activation of efficient immune responses is still hampered by immunosuppression, especially due to the low tumor immunogenicity. Immunogenic cell death (ICD) is a promising strategy to reshape the tumor microenvironment (TME) for achieving high immunogenicity. Various stimuli are able to effectively initiate their specific ICD by utilizing the corresponding ICD‐inducer. However, the ICD‐guided antitumor immune effects are usually impaired by various biological barriers and TME‐associated immune resistance. Biomimetic active materials are being extensively explored as guided agents for ICD due to their unique advantages. In this review, two major strategies are systematically introduced that have been employed to exploit biomimetic active materials guided ICD for cancer immunotherapy, mainly including naive organism‐derived nanoagents and engineered bioactive platforms. This review outlines the recent advances in the field at biomimetic active materials guided physiotherapy, chemotherapy, and biotherapy for ICD induction. The advances and challenges of biomimetic active materials guided ICD for cancer immunotherapy applications are further discussed in future clinical practice. This review provides an overview of the advances of biomimetic active materials for targeting immunoregulation and treatment and can contribute to the future of advanced antitumor combination therapy.
Experimental study on bond performance between deformed steel bar and coal gangue concrete
Authors: Wen Bo , Gao Guanyi , Huo Dewen , Hu Xiaowan , Zhang Lu , Kang Yongkang , Zhang Shibing 
Published: December 2022

AbstractCoal gangue concrete (CGC), a great low cost and environment‐friendly material, is considered to be the most effective substitute for normal concrete. The bond performance of steel bar embedded in CGC determines the feasibility of using CGC as structure material. So, this study presents an experimental program to investigate the bond strength of steel bar embedded in CGC compared to the one in normal‐aggregate concrete. The experimental program contains 75 specimens that are tested using the pull‐out test. In this study, coal gangue coarse aggregate replacement ratios (0%, 25%, 50%, 75%, and 100%), water–cement ratio (0.50, 0.45, and 0.40), and rebar diameters (14 mm, 16 mm, and 18 mm) were considered to analyze the variation law of bond strength. The test results show that the bond strength increased slightly with the decrease of water–cement ratio. The bond strength decreased slightly with the increase the aggregate replacement ratio if the replacement ratio was less than 50%. In contrast, the bond strength decreased significantly when the aggregate replacement ratio was more than 50%. In addition, the bond strength increases first and then reduces with increasing of bar diameters. Lastly, a new model of predicting the bond strength between the deformed steel bar and coal gangue concrete was proposed in this study because the widely used prediction models for the bond strength were not suitable for the coal gangue concrete.
Effectiveness of first and second‐line empirical treatment in Italy: Results of the European registry on Helicobacter pylori management
Authors: Gatta Luigi , Nyssen Olga P. , Fiorini Giulia , Saracino Ilaria Maria , Pavoni Matteo , Romano Marco , Gravina Antonietta Gerarda , Granata Lucia , Pellicano Rinaldo , Gasbarrini Antonio , Di Leo Alfredo , Losurdo Giuseppe , Franceschi Francesco , Nardone Gerardo , Rocco Alba , Dore Maria Pina , Farinati Fabio , Ghisa Matteo , Bellini Massimo , Holton John , Puig Ignasi , Vaira Dino , Borghi Claudio , Mégraud Francis , O'Morain Colm , Gisbert Javier P. 
Published: December 2022

AbstractBackground and AimsThe optimal management of naïve and not naïve Helicobacter pylori patients remains unclear. Therefore, it is essential to evaluate whether the actual clinical practice mirrors the indications suggested by the guidelines. This study aimed to assess the effectiveness and the safety of the empirical first‐ and second‐line treatments prescribed to patients enroled at Italian centres participating in the European Registry on H. pylori Management (Hp‐EuReg).MethodsThe Hp‐EuReg is an international multicentre prospective non‐interventional registry starting in 2013 aiming to evaluate the management of H. pylori infection by European gastroenterologists. Patients were registered in an e‐CRF by AEG‐REDCap. Variables assessed included demographics, previous eradication attempts, treatment regimen, effectiveness, and tolerance.ResultsOverall, 3723 patients from 2013 to February 2021 were included: 2996 and 727 received an empirical first‐ and second‐line treatment, respectively. According to the modified ITT analysis, among the first‐line regimens, only the bismuth quadruple therapy with three‐in‐one‐single capsule (BQT‐TSC), the concomitant, and the sequential treatment ‐ all lasting 10 days ‐ achieved an eradication rate >90%. Among the second‐line regimens, only the 10‐day BQT‐TSC reported an effectiveness >90%. High‐dose PPI twice daily also significantly increased the effectiveness of some therapies. The BQT‐TSC was the regimen with the highest incidence of adverse events.ConclusionsOnly quadruple therapies lasting at least 10 days achieved over 90% eradication rates among the empirical first‐ and second‐line regimens. It remains unclear whether high‐dose PPI twice daily can improve the efficacy of quadruple treatment.