bluuebunny/crossref_metadata_2025 huggingface dataset:
Plasticizing effect of 1‐butyl‐3‐methylimidazolium bromide content on poly(vinyl alcohol)
Authors: Wang Chao , He Junwei , Zou Liming , Wang Huajun , Wang Yanli , Li Yan Vivian
Published: December 2022

PVA/IL composites were successfully prepared with an ionic liquid (IL), 1‐butyl‐3‐methylimidazolium bromide and poly(vinyl alcohol) (PVA). The plasticizing effect of IL on PVA was investigated using Fourier transform infrared (FTIR) spectroscopy, differential scanning calorimetry (DSC), X‐ray diffraction (XRD), thermogravimetric analysis (TGA) and melt flow index (MI) measurements. FTIR analysis indicated that the anion (Br−) of IL could form hydrogen bonds with the hydroxyl groups of PVA. With an increase of IL, –OH absorption peaks of PVA/IL composites shifted to higher wavenumbers. DSC analysis showed that both melt and crystallization temperatures of the PVA/IL composites decreased as IL content increased. XRD analysis showed that the degree of crystallinity of the PVA/IL composites had a decreasing trend with an increase of IL. TGA showed that IL could effectively improve the thermal stability of PVA. The thermal stability of the PVA/IL composites decreased gradually with increasing IL content, but was higher than that of PVA. Thermal processing window (ΔT) analysis indicated that the addition of IL could significantly broaden ΔT of the PVA/IL composites, and their ΔT values first remained basically unchanged and then increased slightly with an increase of IL. In addition, MI analysis presented that the melt processability of the PVA/IL composites was not improved with the addition of IL and it was gradually improved with increasing IL content. In this work, PVA/IL composites with wide ΔT and high melt flow properties were prepared, which will lay a solid foundation for the preparation of high‐performance PVA fibers by melt spinning. © 2022 Society of Industrial Chemistry.
Influence of polymer compatibility and layer thickness on the structural and thermophysical properties of polymer multilayer films
Authors: Melnikova Sofia D. , Larin Sergey V.
Published: December 2022

Coextruded multilayer polymer films are promising packaging materials since their architecture and properties can be adjusted while the production technology is environmentally friendly. Here, the effect of layers thickness and polymers compatibility in alternating layers on the structure and thermophysical properties of such films was studied by means of molecular dynamics simulations. The results show that the model films with layers of incompatible polymers polylactide (PLA) and polyethylene (PE) are stable in time and have very low interfacial diffusion depth even when the layers thickness is about several nanometers. Systems with incompatible polymers differ from the systems with compatible ones by the presence of anisotropy in the mobility of polymer atoms. These films also have two glass transition temperatures. Multilayer films based on compatible for the selected chain lengths polymers PLA and poly(3‐hydroxybutyrate) (PHB) as well as one‐component systems with PLA layers have a single glass transition point. In these films interfacial diffusion depth tends to gradually increase during the simulation. However, even for one‐component system with layers thickness of 7.5 nm sufficiently stable structure of the film is formed, while heterogeneous films with PLA and PHB layers reach metastable state during the modeling with almost constant interfacial diffusion depth.
Insights into reactivity and bactericidal effects of water activated by He and Ar plasma jets
Authors: Lin Jiao , Liu Dingxin , Zhang Jishen , Zhou Renwu , Rong Mingzhe , Ostrikov Kostya (Ken)
Published: December 2022

Interactions of cold atmospheric‐pressure plasma jets (APPJs) and water are important for water purification, chemical synthesis, medicine, and biotechnology. However, the reactivity and bactericidal effects of water activated with jets of different ionized gases remain unclear, especially in the commonly used helium (He)‐ and argon (Ar)‐APPJ systems. Here, He and Ar are used as working gases to produce APPJ for comparing the plasma‐induced aqueous reactive species and bacteria inactivation effects in solutions. Experimental results indicate that the Ar plasma jet shows a quicker propagation velocity and higher concentrations of gaseous reactive species, and the gas and electron temperature are different for the He and Ar plasma. Moreover, the higher concentration of aqueous reactive species, such as ∙OH, ∙O2−/ONOOH, H2O2, NO2−, and NO3−, and better bacterial inactivation effects are achieved by the Ar plasma treatment. Water deformation induced from plasma water is found as the reason for the different reactivity and bactericidal effects. Further validation experiments using a film with different pore diameters confirm that the molecular weight of the working gas influences the shape and stability of the cavity induced by the gas flow in the plasma jet, and plays a vital role in the production of aqueous reactive species with variable concentrations.
Neural network‐derived Potts models for structure‐based protein design using backbone atomic coordinates and tertiary motifs
Authors: Li Alex J. , Lu Mindren , Desta Israel , Sundar Vikram , Grigoryan Gevorg , Keating Amy E.
Published: December 2022

Designing novel proteins to perform desired functions, such as binding or catalysis, is a major goal in synthetic biology. A variety of computational approaches can aid in this task. An energy‐based framework rooted in the sequence‐structure statistics of tertiary motifs (TERMs) can be used for sequence design on predefined backbones. Neural network models that use backbone coordinate‐derived features provide another way to design new proteins. In this work, we combine the two methods to make neural structure‐based models more suitable for protein design. Specifically, we supplement backbone‐coordinate features with TERM‐derived data, as inputs, and we generate energy functions as outputs. We present two architectures that generate Potts models over the sequence space: TERMinator, which uses both TERM‐based and coordinate‐based information, and COORDinator, which uses only coordinate‐based information. Using these two models, we demonstrate that TERMs can be utilized to improve native sequence recovery performance of neural models. Furthermore, we demonstrate that sequences designed by TERMinator are predicted to fold to their target structures by AlphaFold. Finally, we show that both TERMinator and COORDinator learn notions of energetics, and these methods can be fine‐tuned on experimental data to improve predictions. Our results suggest that using TERM‐based and coordinate‐based features together may be beneficial for protein design and that structure‐based neural models that produce Potts energy tables have utility for flexible applications in protein science.
Target‐template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations
Authors: Lihan Muyun , Lupyan Dmitry , Oehme Daniel
Published: December 2022

Improving protein thermostability has been a labor‐ and time‐consuming process in industrial applications of protein engineering. Advances in computational approaches have facilitated the development of more efficient strategies to allow the prioritization of stabilizing mutants. Among these is FEP+, a free energy perturbation implementation that uses a thoroughly tested physics‐based method to achieve unparalleled accuracy in predicting changes in protein thermostability. To gauge the applicability of FEP+ to situations where crystal structures are unavailable, here we have applied the FEP+ approach to homology models of 12 different proteins covering 316 mutations. By comparing predictions obtained with homology models to those obtained using crystal structures, we have identified that local rather than global sequence conservation between target and template sequence is a determining factor in the accuracy of predictions. By excluding mutation sites with low local sequence identity (<40%) to a template structure, we have obtained predictions with comparable performance to crystal structures (R2 of 0.67 and 0.63 and an RMSE of 1.20 and 1.16 kcal/mol for crystal structure and homology model predictions, respectively) for identifying stabilizing mutations when incorporating residue scanning into a cascade screening strategy. Additionally, we identify and discuss inherent limitations in sequence alignments and homology modeling protocols that translate into the poor FEP+ performance of a few select examples. Overall, our retrospective study provides detailed guidelines for the application of the FEP+ approach using homology models for protein thermostability predictions, which will greatly extend this approach to studies that were previously limited by structure availability.
A correlative biomarker study and integrative prognostic model in chemotherapy‐naïve metastatic castration‐resistant prostate cancer treated with enzalutamide
Authors: Fernandez‐Perez María P. , Perez‐Navarro Enrique , Alonso‐Gordoa Teresa , Conteduca Vicenza , Font Albert , Vázquez‐Estévez Sergio , González‐del‐Alba Aránzazu , Wetterskog Daniel , Antonarakis Emmanuel S. , Mellado Begona , Fernandez‐Calvo Ovidio , Méndez‐Vidal María J. , Climent Miguel A. , Duran Ignacio , Gallardo Enrique , Rodriguez Sanchez Angel , Santander Carmen , Sáez Maria I. , Puente Javier , Tudela Julian , Martínez Alberto , López‐Andreo Maria J. , Padilla José , Lozano Rebeca , Hervas David , Luo Jun , de Giorgi Ugo , Castellano Daniel , Attard Gerhardt , Grande Enrique , Gonzalez‐Billalabeitia Enrique
Published: December 2022

Background

There is a considerable need to incorporate biomarkers of resistance to new antiandrogen agents in the management of castration‐resistant prostate cancer (CRPC).

Methods

We conducted a phase II trial of enzalutamide in first‐line chemo‐naïve asymptomatic or minimally symptomatic mCRPC and analyzed the prognostic value ofTMPRSS2‐ERGand other biomarkers, including circulating tumor cells (CTCs), androgen receptor splice variant (AR‐V7) in CTCs and plasma Androgen Receptor copy number gain (AR‐gain). These biomarkers were correlated with treatment response and survival outcomes and developed a clinical–molecular prognostic model using penalized cox‐proportional hazard model. This model was validated in an independent cohort.

Results

Ninety‐eight patients were included.TMPRSS2‐ERGfusion gene was detected in 32 patients with no differences observed in efficacy outcomes. CTC detection was associated with worse outcome and AR‐V7 in CTCs was associated with increased rate of progression as best response. Plasma AR gain was strongly associated with an adverse outcome, with worse median prostate specific antigen (PSA)‐PFS (4.2 vs. 14.7 m;p < 0.0001), rad‐PFS (4.5 vs. 27.6 m;p < 0.0001), and OS (12.7 vs. 38.1 m;p < 0.0001). The clinical prognostic model developed in PREVAIL was validated (C‐Index 0.70) and the addition of plasma AR (C‐Index 0.79;p < 0.001) increased its prognostic ability. We generated a parsimonious model including alkaline phosphatase (ALP); PSA and AR gain (C‐index 0.78) that was validated in an independent cohort.

Conclusions

TMPRSS2‐ERGdetection did not correlate with differential activity of enzalutamide in first‐line mCRPC. However, we observed that CTCs and plasma AR gain were the most relevant biomarkers.
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

Understanding 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

Background

Combining 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.

Results

The 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.

Conclusion

These 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

Background

In 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.

Results

Azadirachtin 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.

Conclusion

Azadirachtin 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

A 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

Between 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

In 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

The 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

In 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

Synergistic 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

Atomic‐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

Rechargeable 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

Despite 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

Coal 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

Background and Aims

The 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).

Methods

The 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.

Results

Overall, 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.

Conclusions

Only 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.
Physically crosslinked polyvinyl alcohol/chitosan/gum tragacanth hydrogels loaded with vitamin E for wound healing applications
Authors: Foroughi Parichehr , Koupaei Narjes
Published: December 2022

For the healing process, in this study, an innovative polymeric hydrogel network including polyvinyl alcohol (PVA)/chitosan (CS)/gum tragacanth (GT) loaded with vitamin E (VE) was produced by the freeze–thaw approach. In order to investigate the characteristics of the prepared samples, Fourier transform infrared spectroscopy (FTIR) and scanning electron microscope (SEM) analyzes were performed. Also, water vapor transmission rate (WVTR), swelling ratio, gel fraction and mechanical properties were measured. Then, to observe their cytocompatibility, MTT assay and cell adhesion studies were assessed. The results of FTIR confirmed the presence of PVA, CS, GT, and VE in hydrogel films. As well as, the SEM images showed the effect of the freezing and thawing method in creating a smooth surface with small and regular pores. It was found with adding the CS and GT to PVA improves swelling ratio, gel fraction, WVTR and elongation of hydrogel films. Further, in examining the adhesion and cytotoxicity of the samples, the non‐toxic quiddity of the PVA/CS/GT hydrogel films was corroborated. In the end, the antibacterial properties revealed that the film containing GT and CS had the greatest antibacterial activity. According to the observed results, PVA/CS/GT hydrogel films loaded with VE can be good for wound healing applications.
Reactive compatibilization of PLA/PBS bio‐blends via a new generation of hybrid nanoparticles
Authors: Ullah Muhammad Saeed , Yildirim Rumeysa , Kodal Mehmet , Ozkoc Guralp
Published: December 2022

Poly(butylene succinate) (PBS) is a worthy biodegradable thermoplastic polyester for blending along with other biopolymers, especially with poly (lactic acid) (PLA), to overcome its inadequacies in mechanical and thermal characteristics. Since binary blends of PLA and PBS showed that they are incompatible, compatibilization is required. In this work, multi‐epoxide polyhedral oligomeric silsesquioxane (Glycidyl POSS) was added to PLA and PBS using the melt blending method to make them compatible. The blends were prepared at different weight ratios having different amounts of compatibilizer. SEM analysis showed that the Glycidyl POSS impacted the interfacial adhesion and other properties of PLA and PBS blends. Noticeable improvements in mechanical properties were revealed by tensile and impact test results. Tensile strength and Young's modulus were improved when epoxy‐POSS was added up to 1 and 3 wt% into ternary blends, but further increasing POSS concentrations resulted in lower values. FTIR analysis showed a strong interaction between the epoxide group of POSS and the end groups of PBS or PLA. The thermal properties of samples were analyzed using differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA), respectively. The shifts in glass transition temperatures of the PLA phase towards lower values appeared in DSC, confirming the enhanced compatibility of PLA and PBS. Also, the reinforcing ability of the POSS inorganic core structure impacted the thermal stability of the blends.
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions
Authors: Perez‐Lopez Carles , Molina Alexis , Lozoya Estrella , Segarra Victor , Municoy Marti , Guallar Victor
Published: December 2022

Machine learning (ML) techniques offer a novel and exciting approach in the drug discovery field. One might even argue that their current expansion may push traditional MM modeling techniques to a secondary role in modeling methods. In this review article, we advocate that a combination of both techniques could be the most efficient implementation in the coming years. Focusing on drug‐target affinity predictions, we first review pure ML approaches. Then, we introduced recent developments in mixing ML and MM methods in a single combined manner. Finally, we show the detailed implementation of a real industrial prospective study where nanomolar hits, on a kinase target, were obtained by combination of state of the art Monte Carlo MM simulations (PELE) with a ML ranking function.

This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics

Data Science > Artificial Intelligence/Machine Learning

Molecular and Statistical Mechanics > Molecular Mechanics
Moving graduate and professional education forward to develop leaders equipped to effectively address wicked problems
Authors: Kaufman Eric K. , Stedman Nicole LP
Published: December 2022

The modern era's wicked problems create an impending need to develop leaders through graduate education, professional degree programs, and campus‐wide efforts. Shifts to leadership‐as‐practice and an eco‐leadership discourse may help transform leadership education and surface new signature pedagogies for the professions. How might the current reality drive leadership educators toward collaborative learning that aligns with these frameworks?
Leveraging your programmatic “why”: Articulating graduate leadership program value through mission alignment
Authors: Gleason Michael C. , Edelman Lauren E.
Published: December 2022

This article will explore why degree‐granting graduate and professional leadership programs should align with institutional missions to clearly promote program scope and value proposition to prospective students. By touting program uniqueness, graduate and professional leadership program administrators can better serve graduate students by clearly advertising what they offer, why they offer it, and how students can expect to learn leadership both in and outside the classroom.
Essential leadership concepts and models for graduate and professional school learners
Authors: Gigliotti Ralph A. , Spear Sara E.
Published: December 2022

This article explores the importance of providing leadership development opportunities for graduate and professional students, in addition to highlighting approaches for building leadership capacity among these students. The article concludes with a snapshot of leadership development offerings for graduate and professional audiences sponsored by institutions (curricular and co‐curricular), corporations, and professional development associations.
Against the tide: Recruiting, managing, and developing leadership faculty in graduate and professional leadership programs
Authors: Martin Jim
Published: December 2022

This article examines several vexing problems faced by faculty within leadership programs including university finances, balancing teaching, service, and research responsibilities, burnout, poor communication, and structural barriers to creating diversity among faculty. Using insights from practitioners and my experiences, I also share strategies that may help the leaders of higher education leadership programs address these challenges.
The arginine transporter Can1 acts as a transceptor for regulation of proline utilization in the yeast Saccharomyces cerevisiae
Authors: Tanahashi Ryoya , Nishimura Akira , Morita Fumika , Nakazawa Hayate , Taniguchi Atsuki , Ichikawa Kazuki , Nakagami Kazuki , Boundy‐Mills Kyria , Takagi Hiroshi
Published: December 2022

Proline is the most abundant amino acid in wine and beer, because the yeast Saccharomyces cerevisiae hardly assimilates proline during fermentation processes. Our previous studies showed that arginine induces endocytosis of the proline transporter Put4, resulting in inhibition of proline utilization. We here report a possible role of arginine sensing in the inhibition of proline utilization. We first found that two basic amino acids, ornithine, and lysine, inhibit proline utilization by inducing Put4 endocytosis in a manner similar to arginine, but citrulline does not. Our genetic screening revealed that the arginine transporter Can1 is involved in the inhibition of proline utilization by arginine. Intriguingly, the arginine uptake activity of Can1 was not required for the arginine‐dependent inhibition of proline utilization, suggesting that Can1 has a function beyond its commonly known function of transporting arginine. More importantly, our biochemical analyses revealed that Can1 activates signaling cascades of protein kinase A in response to extracellular arginine. Hence, we proposed that Can1 regulates proline utilization by functioning as a transceptor possessing the activity of both a transporter and receptor of arginine.
Dynamics of stratifications and magnetic dipole for radiative flow of ferromagnetic Sutterby fluid
Authors: Hussain Iftikhar , Khan Waqar Azeem , Tabrez Muhammad , Irfan Muhammad
Published: December 2022

The purpose of current work is to explore the initial working of 2D ferrofluid flow passing over an elastic sheet with effects of magnetic dipole. Sutterby fluid model is under discussion along with ferrofluids which have been studied with focus on heat and mass transfer, including thermophoresis and Brownian motion effects. The particular flow design was preferred because of its common use in numerous fields such as biomedicine and engineering. In this paper, the effects of magnetic dipoles as well as thermal radiation for stretching surface in ferromagnetic fluids flow are deliberated. Moreover, the transport mechanism of heat and mass are accounted in view of stratifications and convective conditions. In this study we investigated the nonlinear Partial differential equations (PDEs) by use of some suitable similarity transformations; however, after that these Ordinary differential equations (ODEs) were analyzed numerically by using bvp4c approach. Results of viscous dissipation, Curie temperature and effects of thermal radiation on the velocity, temperature and concentration are also under consideration. Additionally, velocities, thermal gradients as well as mass transport rates are analyzed pictorially after that certain results are concluded. The major findings of this study depend on the consequence of control parameters on thermal field, momentum, and concentration. It is observed that the temperature of the magneto‐fluid increases for higher values of thermophoresis and Brownian motion interaction as well as Curie temperature parameters. The concentration distribution of ferrofluid represents an opposite trend for thermophoresis and Brownian motion.
Validation of the Hellenic Gravity Network in the Frame of the ModernGravNet Project
Authors: Grigoriadis Vassilios N. , Andritsanos Vassilios D. , Natsiopoulos Dimitrios
Published: December 2022

In the frame of the “Modernization of the Hellenic Gravity Network - ModernGravNet” project, relative and absolute gravity measurements were carried out at selected 1st and 2nd order benchmarks of the Hellenic gravity network. These measurements are used first for the evaluation of the network. Then, as the official network gravity values are referenced to the Potsdam gravity system, transformation parameters are determined for converting official values to the new gravity system as it is defined by the absolute gravity measurements. A northeast to southwest trend is revealed from corrections computed from the parametric modeling. Moreover, global geopotential models are assessed at the network benchmarks as a first step towards the development of a new geoid model for Greece and successively the establishment of a national geoid-based vertical datum.
Existence results for nonlocal problems governed by the regional fractional Laplacian
Authors: Fall Mouhamed Moustapha , Temgoua Remi Yvant
Published: December 2022

The aim of the present paper is to study existence results of minimizers of the critical fractional Sobolev constant on bounded domains. Under some values of the fractional parameter we show that the best constant is achieved. If moreover the underlying domain is a ball, we obtain positive radial minimizers for all possible values of the fractional parameter in higher dimension, while we impose a positive mass condition in low dimension.
Variable functioning and its application to large scale steel frame design optimization
Authors: Gandomi Amir H. , Deb Kalyanmoy , Averill Ronald C. , Rahnamayan Shahryar , Omidvar Mohammad Nabi
Published: December 2022

To solve complex real-world problems, heuristics and concept-based approaches can be used to incorporate information into the problem. In this study, a concept-based approach called variable functioning (Fx) is introduced to reduce the optimization variables and narrow down the search space. In this method, the relationships among one or more subsets of variables are defined with functions using information prior to optimization; thus, the function variables are optimized instead of modifying the variables in the search process. By using the problem structure analysis technique and engineering expert knowledge, the Fx method is used to enhance the steel frame design optimization process as a complex real-world problem. Herein, the proposed approach was coupled with particle swarm optimization and differential evolution algorithms then applied for three case studies. The algorithms are applied to optimize the case studies by considering the relationships among column cross-section areas. The results show that Fx can significantly improve both the convergence rate and the final design of a frame structure, even if it is only used for seeding.