bluuebunny/crossref_metadata_2025_split huggingface dataset:
The summer heatwave in 2022 and its role in changing permafrost and periglacial conditions at a historic mountain pass in the Eastern Alps (Hochtor, Hohe Tauern Range, Austria)
Authors: Kellerer‐Pirklbauer Andreas , Eulenstein Julia 
Published: August 2023

AbstractAir temperatures in Europe in 2022 had been the highest on record for the meteorological summer season [June, July and August (JJA)], with +1.3°C above the 1991–2020 average. We studied the effects of recent warming on permafrost and periglacial conditions at a historical mountain pass in the Eastern Alps (Hochtor, 2,576 m asl, 47.08°N, 12.84°E). We used ground temperature data (2010–2022), repeated electrical resistivity tomography measurements (2019, 2022) and auxiliary data dating back to Roman times. We quantified permafrost conditions, evaluated frost‐related weathering and slope processes and assessed the impact of atmospheric warming on it. Results show that summer ground surface temperatures increased by 2.5°C between 1891–1920 and 1991–2020, whereas frost‐related weathering and periglacial processes decreased. The summers of 2003, 2015, 2019 and 2022 were the four warmest ones in 1887–2022. Hochtor changed in 2010–2022 from an active permafrost site to an inactive one with supra‐permafrost talik. A general three‐layer structure was quantified for all three ERT profiles measured. The middle, 5–10 m thick layer is ice‐poor permafrost detected in 2019, whose existence, although smaller, was confirmed in 2022. Resistivity decreased at the three profiles by 3.9% to 5.2% per year, suggesting permafrost degradation. We interpret the resistivity changes between the summers of 2019 and 2022 as a long‐term signal of permafrost degradation and not as the single effect of the summer heatwave in 2022. As our data show how rapidly permafrost degrades and as we face an even warmer climate for the remaining part of the 21st century, we expect that near‐surface permafrost at the Hochtor site will soon be history.
Supporting urban greenspace with microbial symbiosis
Authors: Stewart Justin D. , Kiers E. Toby , Anthony Mark A. , Kiers A. Haven 
Published: August 2023

Societal Impact StatementCities are stressful environments for plants, plagued by heat, pollution, and biodiversity loss. As a result, plant communities tend to suffer in green roofs, parks, and living walls. Finding solutions to help plants grow in stressful environments is a goal of the sustainable city. One solution is to better incorporate plant–microbe symbiosis in green architecture. Symbiotic fungi and bacteria can provide nutrients, water, and help plants to cope with urban stress. The reconceptualization of green infrastructure from a microbial‐focused perspective has the potential to improve plant health, growth, and diversity in cities.SummaryPlant communities in cities help maintain the health and stability of urban ecosystems and inhabitants. Ensuring that greenspace is healthy and productive is a key goal of green infrastructure and landscape architecture (GILA). However, cities are stressful environments for plants. In natural ecosystems, plants live in symbiosis with fungi, bacteria, and other microbes that can help alleviate stress. Microbial communities may also help with stress associated with urban environments. Incorporating mutualistic symbioses into GILA is a sustainable way to enhance urban greenspace. Here, we address key stressors for GILA in cities, including dependency on fertilizers, pathogens, drought, fewer pollinators, pollution, and reduced plant biodiversity. For each of these stressors, we discuss how symbiotic fungi and bacteria can help mitigate these issues, including case‐use scenarios. We conclude with new approaches to deliberately incorporate mutualisms in cities and open dialogues with stakeholders.
An integrated approach of NMR experiments and MD simulations visualizes structural dynamics of a cyclic multi‐domain protein
Authors: Sorada Tomoki , Walinda Erik , Shirakawa Masahiro , Sugase Kenji , Morimoto Daichi 
Published: August 2023

AbstractCyclization can stabilize the structure of proteins, as previously demonstrated in single‐domain proteins. Although Lys48‐linked polyubiquitin, a multi‐domain protein, is also known to be cyclized in human cells, the structural effects of cyclization remain unclear. Here, we examined the impact of cyclization on the structural stability and dynamics of cyclic Lys48‐linked diubiquitin (Ub2). As expected, cyclization increased the thermal stability of Ub2 and its resistance to proteolytic digestion, indicating that cyclization stabilized the structure of Ub2. Furthermore, cyclization repressed the interdomain motion in Ub2, but cyclic Ub2 still exhibited microsecond conformational exchange in NMR relaxation dispersion experiments. A series of long coarse‐grained (CG) MD simulations visualized how cyclization slowed down the intrinsic nanosecond open–closed domain motion of Ub2 to microseconds. Thus, CG‐MD analysis helped to explain the unexpected NMR relaxation results, thereby facilitating characterization of the structural stabilization of cyclic Ub2.
De novo design of monomeric helical bundles for pH‐controlled membrane lysis
Authors: Goldbach Nicolas , Benna Issa , Wicky Basile I. M. , Croft Jacob T. , Carter Lauren , Bera Asim K. , Nguyen Hannah , Kang Alex , Sankaran Banumathi , Yang Erin C. , Lee Kelly K. , Baker David 
Published: August 2023

AbstractTargeted intracellular delivery via receptor‐mediated endocytosis requires the delivered cargo to escape the endosome to prevent lysosomal degradation. This can in principle be achieved by membrane lysis tightly restricted to endosomal membranes upon internalization to avoid general membrane insertion and lysis. Here, we describe the design of small monomeric proteins with buried histidine containing pH‐responsive hydrogen bond networks and membrane permeating amphipathic helices. Of the 30 designs that were experimentally tested, all expressed in Escherichia coli, 13 were monomeric with the expected secondary structure, and 4 designs disrupted artificial liposomes in a pH‐dependent manner. Mutational analysis showed that the buried histidine hydrogen bond networks mediate pH‐responsiveness and control lysis of model membranes within a very narrow range of pH (6.0–5.5) with almost no lysis occurring at neutral pH. These tightly controlled lytic monomers could help mediate endosomal escape in designed targeted delivery platforms.
Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by Electron Paramagnetic Resonance spectroscopy and simulation
Authors: Bogetti Xiaowei , Bogetti Anthony , Casto Joshua , Rule Gordon , Chong Lillian , Saxena Sunil 
Published: August 2023

AbstractThe catalytic activity of human glutathione S‐transferase A1‐1 (hGSTA1‐1), a homodimeric detoxification enzyme, is dependent on the conformational dynamics of a key C‐terminal helix α9 in each monomer. However, the structural details of how the two monomers interact upon binding of substrates is not well understood and the structure of the ligand‐free state of the hGSTA1‐1 homodimer has not been resolved. Here, we used a combination of electron paramagnetic resonance (EPR) distance measurements and weighted ensemble (WE) simulations to characterize the conformational ensemble of the ligand‐free state at the atomic level. EPR measurements reveal a broad distance distribution between a pair of Cu(II) labels in the ligand‐free state that gradually shifts and narrows as a function of increasing ligand concentration. These shifts suggest changes in the relative positioning of the two α9 helices upon ligand binding. WE simulations generated unbiased pathways for the seconds‐timescale transition between alternate states of the enzyme, leading to the generation of atomically detailed structures of the ligand‐free state. Notably, the simulations provide direct observations of negative cooperativity between the monomers of hGSTA1‐1, which involve the mutually exclusive docking of α9 in each monomer as a lid over the active site. We identify key interactions between residues that lead to this negative cooperativity. Negative cooperativity may be essential for interaction of hGSTA1‐1 with a wide variety of toxic substrates and their subsequent neutralization. More broadly, this work demonstrates the power of integrating EPR distances with WE rare‐events sampling strategy to gain mechanistic information on protein function at the atomic level.
Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations
Authors: Zhao Dan , Liu Xiaoqing 
Published: August 2023

AbstractFlotation of fine coal particles usually uses oil collectors, but the micromechanisms need to be more defined due to the complex structure and abundant functional groups on the surface of coal bodies [Correction added after first online publication on 16 October 2023: “refined” was changed to “defined” in the first sentence of the article abstract.]. The adsorption spreading behavior and interfacial properties of nonpolar oil drops on flat low‐order coal (LOC) and high‐order coal (HOC) surfaces were investigated in depth using molecular dynamics (MD) simulations, while the effects of different functional groups on LOC surfaces were also considered. The results showed that the contact angle, contact area and interaction energy of oil drops adsorbed on the LOC and HOC surfaces at simulated equilibrium in aqueous environment were 77.68°, 621.49 Å2, −140.94 kcal/mol; 53.98°, 962.14 Å2, and −195.13 kcal/mol, respectively. The smaller the equilibrium contact angle between the oil drops and the surface, the larger the contact area and the larger the absolute value of the interaction energy, the better the spreading effect of the oil drops and the easier the surface is to flotation. Compared with the HOC surface, the oil drops could not displace the water molecules on the LOC surface better and spread poorly on its surface, and the migration rate was higher. This was caused by the abundant functional groups on the surface of LOC. The type of functional group significantly affects the interaction of nonpolar oil drops with hydrophilic surfaces, with the order of adsorption strength being CH3 > COCH3 > OH > COOH. The formation of a dense hydrated film of oil drops on the COOH surface was an important reason for the difficulty of flotation on the LOC surface. MD elucidated the mechanism of action of nonpolar oil collectors on LOC and HOC surfaces, which is a guide for efficient flotation on LOC surfaces.
Paracrine regulation of granulosa cell development in the antral follicles in mammals
Authors: Sugiura Koji , Maruyama Natsumi , Akimoto Yuki , Matsushita Kodai , Endo Tsutomu 
Published: August 2023

AbstractBackgroundDevelopment of ovarian follicles is regulated by a complex interaction of intra‐ and extra‐follicular signals. Oocyte‐derived paracrine factors (ODPFs) play a central role in this process in cooperation with other signals.MethodsThis review provides an overview of the recent advances in our understanding of the paracrine regulation of antral follicle development in mammals. It specifically focuses on the regulation of granulosa cell development by ODPFs, along with other intrafollicular signals.Main FindingsBi‐directional communication between oocytes and surrounding cumulus cells is a fundamental mechanism that determines cumulus cell differentiation. Along with estrogen, ODPFs promote the expression of forkhead box L2, a critical transcription factor required for mural granulosa cells. Follicle‐stimulating hormone (FSH) facilitates these processes by stimulating estrogen production in mural granulosa cells.ConclusionCooperative interactions among ODPFs, FSH, and estrogen are critical in determining the fate of cumulus and mural granulosa cells, as well as the development of oocytes.
Nanomaterials‐Enabled Physicochemical Antibacterial Therapeutics: Toward the Antibiotic‐Free Disinfections
Authors: Xing Zhenyu , Guo Jiusi , Wu Zihe , He Chao , Wang Liyun , Bai Mingru , Liu Xikui , Zhu Bihui , Guan Qiuyue , Cheng Chong 
Published: August 2023

AbstractBacterial infection continues to be an increasing global health problem with the most widely accepted treatment paradigms restricted to antibiotics. However, the overuse and misuse of antibiotics have triggered multidrug resistance of bacteria, frustrating therapeutic outcomes, and leading to higher mortality rates. Even worse, the tendency of bacteria to form biofilms on living and nonliving surfaces further increases the difficulty in confronting bacteria because the extracellular matrix can act as a robust barrier to prevent the penetration of antibiotics and resist environmental damage. As a result, the inability to eliminate bacteria and biofilms often leads to persistent infection, implant failure, and device damage. Therefore, it is of paramount importance to develop alternative antimicrobial agents while avoiding the generation of bacterial resistance to prevent the large‐scale growth of bacterial resistance. In recent years, nano‐antibacterial materials have played a vital role in the antibacterial field because of their excellent physical and chemical properties. This review focuses on new physicochemical antibacterial strategies and versatile antibacterial nanomaterials, especially the mechanism and types of 2D antibacterial nanomaterials. In addition, this advanced review provides guidance on the development direction of antibiotic‐free disinfections in the antibacterial field in the future.
Engineering of Siloxanes for Stabilizing Silicon Anode Materials
Authors: Wang Yanpeng , Attam Abdulmajid , Fan Hongguang , Zheng Wansu , Liu Wei 
Published: August 2023

AbstractSilicon (Si) is considered the most promising anode material for the next generation of lithium‐ion batteries (LIBs) because of its high theoretical specific capacity and abundant reserves. However, the volume expansion of silicon in the cycling process causes the destruction of the electrode structure and irreversible capacity loss. As a result, the commercial application of silicon materials is greatly hindered. In recent years, siloxane‐based organosilicon materials have been widely used in silicon anode of LIBs because of their unique structure and physical and chemical properties, and have shown excellent electrochemical properties. The comprehensive achievement of siloxanes in silicon‐based LIBs can be understood better through a systematic summary, which is necessary to guide the design of electrodes and achieve better electrochemical performance. This paper systematically introduces the unique advantages of siloxane materials in electrode, surface/interface modification, binder, and electrolyte. The challenges and future directions for siloxane materials are presented to enhance their performance and expand their application in silicon‐based LIBs.
Inhibiting HER3 Hyperphosphorylation in HER2‐Overexpressing Breast Cancer through Multimodal Therapy with Branched Gold Nanoshells
Authors: Villar‐Alvarez Eva , Golán‐Cancela Irene , Pardo Alberto , Velasco Brenda , Fernández‐Vega Javier , Cambón Adriana , Al‐Modlej Abeer , Topete Antonio , Barbosa Silvia , Costoya José A. , Taboada Pablo 
Published: August 2023

AbstractTreatment failure in breast cancers overexpressing human epidermal growth factor receptor 2 (HER2) is associated mainly to the upregulation of human epidermal growth factor receptor 3 (HER3) oncoprotein linked to chemoresitence. Therefore, to increase patient survival, here a multimodal theranostic nanoplatform targeting both HER2 and HER3 is developed. This consists of doxorubicin‐loaded branched gold nanoshells functionalized with the near‐infrared (NIR) fluorescent dye indocyanine green, a small interfering RNA (siRNA) against HER3, and the HER2‐specific antibody Transtuzumab, able to provide a combined therapeutic outcome (chemo‐ and photothermal activities, RNA silencing, and immune response). In vitro assays in HER2+/HER3+ SKBR‐3 breast cancer cells have shown an effective silencing of HER3 by the released siRNA and an inhibition of HER2 oncoproteins provided by Trastuzumab, along with a decrease of the serine/threonine protein kinase Akt (p‐AKT) typically associated with cell survival and proliferation, which helps to overcome doxorubicin chemoresistance. Conversely, adding the NIR light therapy, an increment in p‐AKT concentration is observed, although HER2/HER3 inhibitions are maintained for 72 h. Finally, in vivo studies in a tumor‐bearing mice model display a significant progressively decrease of the tumor volume after nanoparticle administration and subsequent NIR light irradiation, confirming the potential efficacy of the hybrid nanocarrier.
Energy‐Efficient and Self‐Powered Green Ammonia Synthesis by Electrochemical Nitrate Reduction Combined with Hydrazine Oxidation
Authors: Lim Chaeeun , Roh Hyogyun , Kim Eun Ho , Kim Hangyeol , Park Taiho , Lee Donghwa , Yong Kijung 
Published: August 2023

AbstractTo achieve the global goal of carbon neutrality, recently, emphasis has been placed on developing green ammonia production method to replace the Haber–Bosch process. Nitrate reduction reaction (NO3RR) has received considerable attention, especially for electrochemically producing ammonia from nitrate and simultaneously purifying wastewater. This study first demonstrates that the combination of NO3RR with hydrazine oxidation reaction (HzOR) is an energy efficient green ammonia production method, which overcomes the sluggish water oxidation limitation. Tungsten phosphide (WP) nanowires (NWs) are prepared as cathode NO3RR electrocatalysts, which exhibit a high Faradaic efficiency in both neutral (≈93%) and alkaline (≈85%) media. Furthermore, they show a high bifunctional activity in anodic reactions and exhibit a low potential 0.024 V for generating a current density of 10 mA cm−2 in HzOR. The overall NO3RR‐HzOR required an impressively low potential of 0.24 V for generating a current density of 10 mA cm−2; this potential is much lower than those required for NO3RR‐OER (1.53 V) and NO3RR‐UOR (1.31 V). A self‐powered ammonia production system, prepared by assembling an NO3RR‐HzOR with a perovskite solar cell, displays a high ammonia production rate of 1.44 mg cm−2 h−1. A single PV cell provides enough driving voltage in the PV‐EC due to low required potential. This system facilitates unassisted green ammonia synthesis with a low energy consumption and also allows upcycling of wastewater to produce useful fuel.
Porous Carbon Template Decorated with MOF‐Driven Bimetallic Phosphide: A Suitable Heterostructure for the Production of Uninterrupted Green Hydrogen via Renewable Energy Storage Device
Authors: Afshan Mohd , Sachdeva Parrydeep Kaur , Rani Daya , Das Subhabrata , Pahuja Mansi , Siddiqui Shumile Ahmed , Rani Seema , Ghosh Rishita , Chaudhary Nikita , Jyoti  , Riyajuddin Sk , Bera Chandan , Ghosh Kaushik 
Published: August 2023

AbstractWater splitting via an uninterrupted electrochemical process through hybrid energy storage devices generating continuous hydrogen is cost‐effective and green approach to address the looming energy and environmental crisis toward constant supply of hydrogen fuel in fuel cell driven automobile sector. The high surface area metal‐organic framework (MOF) driven bimetallic phosphides (ZnP2@CoP) on top of CNT‐carbon cloth matrix is utilized as positive and negative electrodes in energy storage devices and overall water splitting. The as‐prepared positive electrode exhibits excellent specific capacitances/capacity of 1600 F g−1/800 C g−1 @ 1A g−1 and the corresponding hybrid device reveals an energy density of 83.03 Wh kg−1 at power density of 749.9 W kg−1. Simultaneously, the electrocatalytic performance of heterostructure shows overpotentials of 90 mV@HER and 204 mV@OER at current density of 10 and 20 mA cm−2, respectively in alkaline electrocatalyzer. Undoubtedly, it shows overall water splitting with low cell voltage of 1.53 V@10 mA cm−2 having faradic and solar‐to‐hydrogen conversion efficiency of 98.81% and 9.94%, respectively. In addition, the real phase demonstration of the overall water‐splitting is performed where the electrocatalyzer is connected with a series of hybrid supercapacitor devices powered up by the 6 V standard silicon solar panel to produce uninterrupted green H2.
Controlling Surface Chemical Inhomogeneity of Ni2P/MoNiP2/MoP Heterostructure Electrocatalysts for Efficient Hydrogen Evolution Reaction
Authors: Bu Xiuming , Yin Di , Chen Dong , Quan Quan , Yang Zhe , Yip SenPo , Wong Chun‐Yuen , Wang Xianying , Ho Johnny C. 
Published: August 2023

AbstractCrystalline/amorphous phase engineering is demonstrated as a powerful strategy for electrochemical performance optimization. However, it is still a considerable challenge to prepare transition metal‐based crystalline/amorphous heterostructures because of the low redox potential of transition metal ions. Herein, a facile H2‐assisted method is developed to prepare ternary Ni2P/MoNiP2/MoP crystalline/amorphous heterostructure nanowires on the conductive substrate. The characterization results show that the content of the MoNiP2 phase and the crystallinity of the MoP phase can be tuned by simply controlling the H2 concentration. The obtained electrocatalyst exhibits a superior alkaline hydrogen evolution reaction performance, delivering overpotentials of 20 and 76 mV to reach current densities of 10 and 100 mA cm−2 with a Tafel slope of 30.6 mV dec−1, respectively. The catalysts also reveal excellent stability under a constant 100 h operation, higher than most previously reported electrocatalysts. These striking performances are ascribed to the optimized hydrogen binding energy and favorable hydrogen adsorption/desorption kinetics. This work not only exhibits the potential application of ternary Ni2P/MoNiP2/MoP crystalline/amorphous heterostructure nanowires catalysts for practical electrochemical water splitting, but also paves the way to prepare non‐noble transition metal‐based electrocatalysts with optimized crystalline/amorphous heterostructures.
Manganese‐Based Immunomodulatory Nanocomposite with Catalase‐Like Activity and Microwave‐Enhanced ROS Elimination Ability for Efficient Rheumatoid Arthritis Therapy
Authors: Chen Xiaotong , Zhang Lianying , Zeng Haifeng , Meng Wei , Liu Guijiang , Zhang Wenhua , Zhao Pei , Zhang Qun , Chen Ming , Chen Jinxiang 
Published: August 2023

AbstractRheumatoid arthritis (RA) is a chronic autoimmune disease commonly associated with the accumulation of hyperactive immune cells (HICs), particularly macrophages of pro‐inflammatory (M1) phenotype, accompanied by the elevated level of reactive oxygen species (ROS), decreased pH and O2 content in joint synovium. In this work, an immunomodulatory nanosystem (IMN) is developed for RA therapy by modulating and restoring the function of HICs in inflamed tissues. Manganese tetraoxide nanoparticles (Mn3O4) nanoparticles anchored on UiO‐66‐NH2 are designed, and then the hybrid is coated with Mn‐EGCG film, further wrapped with HA to obtain the final nanocomposite of UiO‐66‐NH2@Mn3O4/Mn‐EGCG@HA (termed as UMnEH). When UMnEH diffuses to the inflammatory site of RA synovium, the stimulation of microwave (MW) irradiation and low pH trigger the slow dissociation of Mn‐EGCG film. Then the endogenously overexpressed hydrogen peroxide (H2O2) disintegrates the exposed Mn3O4 NPs to promote ROS scavenging and O2 generation. Assisted by MW irradiation, the elevated O2 content in the RA microenvironment down‐regulates the expression of hypoxia‐inducible factor‐1α (HIF‐1α). Coupled with the clearance of ROS, it promotes the re‐polarization of M1 phenotype macrophages into anti‐inflammatory (M2) phenotype macrophages. Therefore, the multifunctional UMnEH nanoplatform, as the IMN, exhibits a promising potential to modulate and restore the function of HICs and has an exciting prospect in the treatment of RA.