bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the humanization of VHHs: Prospective case studies, experimental and computational characterization of structural determinants for functionality
Authors: Fernández‐Quintero Monica L. , Guarnera Enrico , Musil Djordje , Pekar Lukas , Sellmann Carolin , Freire Filipe , Sousa Raquel L. , Santos Sandra P. , Freitas Micael C. , Bandeiras Tiago M. , Silva Margarida M. S. , Loeffler Johannes R. , Ward Andrew B. , Harwardt Julia , Zielonka Stefan , Evers Andreas 
Published: October 2024

AbstractThe humanization of camelid‐derived variable domain heavy chain antibodies (VHHs) poses challenges including immunogenicity, stability, and potential reduction of affinity. Critical to this process are complementarity‐determining regions (CDRs), Vernier and Hallmark residues, shaping the three‐dimensional fold and influencing VHH structure and function. Additionally, the presence of non‐canonical disulfide bonds further contributes to conformational stability and antigen binding. In this study, we systematically humanized two camelid‐derived VHHs targeting the natural cytotoxicity receptor NKp30. Key structural positions in Vernier and Hallmark regions were exchanged with residues from the most similar human germline sequences. The resulting variants were characterized for binding affinities, yield, and purity. Structural binding modes were elucidated through crystal structure determination and AlphaFold2 predictions, providing insights into differences in binding affinity. Comparative structural and molecular dynamics characterizations of selected variants were performed to rationalize their functional properties and elucidate the role of specific sequence motifs in antigen binding. Furthermore, systematic analyses of next‐generation sequencing (NGS) and Protein Data Bank (PDB) data was conducted, shedding light on the functional significance of Hallmark motifs and non‐canonical disulfide bonds in VHHs in general. Overall, this study provides valuable insights into the structural determinants governing the functional properties of VHHs, offering a roadmap for their rational design, humanization, and optimization for therapeutic applications.
Landscape of regulatory quantitative systems pharmacology submissions to the U.S. Food and Drug Administration: An update report
Authors: Bai Jane P. F. , Liu Guansheng , Zhao Miao , Wang Jie , Xiong Ye , Truong Tien , Earp Justin C. , Yang Yuching , Liu Jiang , Zhu Hao , Burckart Gilbert J. 
Published: October 2024

AbstractThe number of quantitative systems pharmacology (QSP) submissions to the U.S. Food and Drug Administration has continued to increase over the past decade. This report summarizes the landscape of QSP submissions as of December 2023. QSP was used to inform drug development across various therapeutic areas and throughout the drug development process of small molecular drugs and biologics and has facilitated dose finding, dose ranging, and dose optimization studies. Though the majority of QSP submissions (>66%) focused on drug effectiveness, QSP was also utilized to simulate drug safety including liver toxicity, risk of cytokine release syndrome (CRS), bone density, and others. This report also includes individual contexts of use from a handful of new drug applications (NDAs) and biologics license applications where QSP modeling was used to demonstrate the utility of QSP modeling in regulatory drug development. According to the models submitted in QSP submissions, an anonymous case was utilized to illustrate how QSP informed development of a bispecific monoclonal antibody with respect to CRS risk. QSP submissions for informing pediatric drug development were summarized along with highlights of a case in inborn errors of metabolism. Furthermore, simulations of response variability with QSP were described. In summary, QSP continues to play a role in informing drug development.
Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration
Authors: Prasetyo Niko 
Published: October 2024

ABSTRACTSCAN/molecular mechanics molecular dynamics (SCAN/MM MD) simulations have been employed to investigate the structural and dynamical properties of La3+ in aqueous solution. These simulations revealed the presence of two distinct hydration shells, with the first shell exhibiting a La‐O bond distance of 2.56 Å. The water molecules in this initial hydration shell displayed a mean residence time (MRT) of 208 ps, suggesting a less rigid structure. Five successful ligand exchange events occurred within a simulation duration of 100 ps. The stretching frequency of La‐O was found to be 331 cm−1, with a force constant of 92 N/m. Notably, the data obtained from the SCAN/MM MD simulation demonstrated good agreement with experimental findings.
Dynamic Event‐Triggered Consensus Tracking Control for Nonlinear Stochastic Multi‐Agent Systems Under Dual Network Attacks
Authors: Xing Shuangyun , Li Minghao , Deng Feiqi 
Published: October 2024

ABSTRACTThis study discusses consensus tracking control problems for nonlinear stochastic multi‐agent systems under DoS attacks and deception attacks. The above attacks are respectively described as receiving duplicate data and receiving false data. In an effort to save network resources, this study proposes an appropriate dynamic event‐triggered mechanism. On this basis, a feedback controller for consensus tracking is designed. Then, a new consensus tracking criterion under dual network attacks is proposed. In addition, by selecting a new Lyapunov–Krasovskii functional and using Jesen inequality, sufficient conditions for system mean‐square stability are obtained. Finally, the efficacy of this approach is validated through a numerical example.
Acyl Iodide Synthesis from Carboxylic Acids Using a Novel Ph2P(O)H‐I2 Binary System and Its Application to Facile Preparation of Amides, Esters, and Thioesters
Authors: Fujiwara Kohsuke , Kawaguchi Shin‐ichi , Yamamoto Yuki , Gonda Yuhei , Ogawa Akiya 
Published: October 2024

AbstractAcyl iodides are expected to be excellent acylating agents due to the low bond dissociation energy of the carbon–iodine bond and the high capability of iodine as a leaving group. Unfortunately, the preparative methods for acyl iodides directly from carboxylic acids are rather limited. In this work, we found that a novel binary system combining I2 and diphenylphosphine oxide (Ph2P(O)H) provides a simple method for the preparation of acyl iodides from carboxylic acids. Furthermore, the subsequent one‐pot reaction with appropriate nucleophiles, such as amines, alcohols, and thiols, afforded the corresponding amides, esters, and thioesters, respectively, in good to excellent yields.
Recent Advances in MXene‐Based Aerogels for Electromagnetic Wave Absorption
Authors: Zhou Jin , Sui Yiling , Wu Na , Han Mingrui , Liu Jishang , Liu Wei , Zeng Zhihui , Liu Jiurong 
Published: October 2024

AbstractDeveloping lightweight, high‐performance electromagnetic wave (EMW) absorbing materials those can absorb the adverse electromagnetic radiation or waves are of great significance. Transition metal carbides and/or nitrides (MXenes) are a novel type of 2D nanosheets associated with a large aspect ratio, abundant polar functional groups, adjustable conductivity, and remarkable mechanical properties. This contributes to the high‐efficiency assembly of MXene‐based aerogels possessing the ultra‐low density, large specific surface area, tunable conductivity, and unique 3D porous microstructure, which is beneficial for promoting the EMW absorption. Therefore, MXene‐based aerogels for EMW absorption have attracted widespread attention. This review provides an overview of the research progress on MXene‐based aerogels for EMW absorption, focusing on the recent advances in component and structure design strategies, and summarizes the main strategies for constructing EMW absorbing MXene‐based aerogels. In addition, based on EMW absorption mechanisms and structure regulation strategies, the preparation methods and properties of MXene‐based aerogels with varieties of components and pore structures are detailed to advance understanding the relationships of composition‐structure‐performance. Furthermore, the future development and challenges faced by MXene‐based aerogels for EMW absorption are summarized and prospected.
Fabrication of Vanadium Oxide‐encapsulated Hybrid Carbon Nanospheres for Enhanced Tribological Performance
Authors: Liu Sha , Li Shuo , Wang Yixin , Xue Shenghua , Liu Shujuan , Ye Qian , Zhou Feng , Liu Weimin 
Published: October 2024

AbstractA new sulfur‐containing carbon nanospheres encapsulated with vanadium oxide (V@SCN) is synthesized through a one‐pot oxidation polymerization and then carbonization method. The prepared V@SCNs exhibit good dispersibility as a lubricant additive, which is owing to the inherited lipophilic organic functional groups in the sulfur‐containing carbon shell derived from the carbonization of polythiophene. The agglomeration and precipitation of metals in the base oil are also avoided through the encapsulation of lipophilic carbon shells. The stress and thermal simulation results show that the vanadium oxide core bestows upon the carbon nanospheres enhanced load resistance and superior thermal conductivity, which contributes to their excellent tribological properties. Introducing 0.04M‐V@SCN to the base oil leads to favorable tribological characteristics, such as a fourfold rise in extreme pressure capacity from 250 to 1050N, a reduction in friction coefficient from 0.2 to ≈0.1, and a substantial decrease in wear by 90.2%. The lubrication mechanism of V@SCNs as lubricant additive involves the formation of a robust protective film on the friction pair, which is formed via complex physical and chemical reactions with the friction pair during friction.
Full‐Color Dynamic Afterglow in Carbon Dot‐Based Materials Regulated by Dual‐Phosphorescence Resonance Energy Transfer
Authors: Zhang Longyue , Chen Xipao , Xin Mingyu , Yang Hailiang , Guo Dongying , Hu Yaoping 
Published: October 2024

AbstractDeveloping afterglow materials with wide‐range and time‐dependent colors is highly desirable but challenging. Herein, by calcinating the mixture of Rhodamine B and NH4Al(OH)2CO3, carbon dots (CDs) are generated and in situ embedded in the porous Al2O3, forming the CDs@Al2O3 composite, which exhibits time‐dependent phosphorescence colors (TDPCs) from blue to green after excited by a UV lamp. Photophysical studies reveal that the blue phosphorescence with a short lifetime of 214 ms originates from the carbon core state, while the green phosphorescence with a long lifetime of 915 ms is associated with the surface state of CDs. Simultaneous activation of the blue and green phosphorescence with different lifetimes induces the TDPC performance. Using CDs@Al2O3 as the donor, a series of long‐wavelength fluorescent dyes including Rhodamine 123, Rhodamine 6G, and Rhodamine B as the acceptors, and epoxy resin (ER) as the matrix, a dual‐phosphorescence resonance energy transfer system (CDs@Al2O3‐dye‐ER) is constructed to rationally regulate the afterglow emission, conferring the full‐color dynamic afterglow from blue to red at different decay times with high afterglow quantum yields of up to 48.2%. The fascinating afterglow properties of the CDs@Al2O3‐dye‐ER composites enable their successful applications in multidimensional information encryption and polychrome 3D artworks.
Developing High‐Performance Ceramics from Multicomponent Grain Boundary Entropy Design
Authors: Han Meiqi , Ren Pei , Zhang Mu , Li Xiaodong , Jin Jianfeng , Sun Xudong 
Published: October 2024

AbstractGrain boundary (GB) glassy phase often results in poor ceramic performances. Here, a Multicomponent Grain Boundary Entropy (MGBE) descriptor extracted from high‐throughput first‐principle calculations is proposed to capture the nature of high‐entropy GB phases in ceramics. In a Si3N4 ceramic model system, MGBE is found to have a direct correlation with GB phase crystallinity, element segregation, and formation of pores. The predicted highest MGBE sintering additive combination (MgO‐Y2O3‐Er2O3‐Yb2O3) leads to high‐performance ceramics of homogenous microstructure and pure GB (YErYb)2Si3O3N4 phase without observable glassy film. Conversely, low MGBE additives result in a substantial amount of GB glassy phase, element segregation, and pore clusters. The MGBE descriptor can make a rapid screening of multicomponent sintering additives, offering a novel approach for rational designing of ceramics with targeted microstructure and performances.
Tannic Acid Selective Modulation Defects to Enhance the Photocatalytic CO2 Reduction Activity of Layered Double Hydroxides
Authors: Cui He , Wu Xiaoqian , Li Shunli , Wang Jiabo , Wang Ruoxue , Zhao Yi , Ge Kai , Hu YiDong , Shen Boxiong , Yang Yongfang 
Published: October 2024

AbstractRecently, layered double hydroxides (LDH) have shown great potential in photoreduction of CO2 owing to its flexible structural adjustability. In this study, the mild acidic property of tannic acid (TA) is exploited to etch the bimetal LDH to create abundant vacancies to gain the coordination unsaturated active centers. Based on the different chelating abilities of TA to various metal ions, the active metals are remained by selective chelation while the inert metals are removed during the etching process of bimetal LDH. Furthermore, selective chelating with metal ions not only increases the percentage of highly active metals but also compensates for the structural damage caused by the etch, which achieves a scalpel‐like selective construction of vacancies. The NiAl‐LDH etched and functionalized by TA for 3 h exhibits superior photo‐reduction of CO2 performance without co‐catalysts and photo‐sensitizers, which is 14 times that of the pristine NiAl‐LDH. The fact that many bimetal LDHs can be functionalized by TA and exhibit significantly improved photocatalytic efficiency is confirmed, suggesting this strategy is generalized to functionalize double‐ or multi‐metal LDH. The method provided in this work opens the door for polyphenol‐functionalized LDHs to enhance their ability for light‐driven chemical transformations.
Proton Ionic Liquid Modulates Hydrogen Coverage and Subsurface Absorbed Hydrogen to Enhance Pd Metallene Electrocatalytic Semi‐hydrogenation of Alkynols
Authors: Yang Ruidong , Sun Kuo , Mao Qiqi , Wang Wenxin , Deng Kai , Wang Jianguo , Yu Hongjie , Wang Liang , Wang Hongjing 
Published: October 2024

AbstractElectrochemical semi‐hydrogenation of alkynols to produce high‐value alkenols is a green and sustainable approach. Although Pd can exhibit excellent semi‐hydrogenation properties, its intrinsic mechanism still lacks in‐depth study. Herein, a proton ionic liquid (PIL)‐modified Pd metallene (Pdene@PIL) is synthesized for the electrocatalytic semi‐hydrogenation of 2‐methyl‐3‐butyn‐2‐ol (MBY) to 2‐methyl‐3‐buten‐2‐ol (MBE). The PIL modification of Pdene@PIL resulted in an MBY conversion of 96.1% and MBE selectivity of 97.2%, respectively. Theoretical calculations indicate the electron transfer between Pdene and PIL, leading to easier adsorption of MBY on the Pd surface. The d‐band center of Pdene@PIL shifts away from the Fermi level, which weakens the adsorption of over‐hydrogenated intermediates. At the same time, the PIL modification facilitates the adsorption of surface‐adsorbed hydrogen (H*ads) and inhibits the formation of subsurface‐absorbed hydrogen (H*abs). In particular, the PIL modification optimizes Hads* coverage, reduces the reaction energy of the rate‐determining step (C5H8O*‐C5H9O*), and inhibits HER. The reduction of H*abs formation inhibits the transfer of Pd to PdHx and suppresses the over‐hydrogenation. This work provides new insights into the modulation of H* to enhance the alkynol electrocatalytic semi‐hydrogenation reaction (ESHR) process from the perspective of surface modification.
Morphology Regulation and Oxygen Vacancy Construction Synergistically Boosting the Piezocatalytic Degradation and Pure Water Splitting of SrTiO3
Authors: He Yiwei , Tian Na , An Yue , Sun Rongjun , Zhang Yihe , Huang Hongwei 
Published: October 2024

AbstractIn recent years, the development of high‐efficiency piezoelectric materials is an effective means to make full use of the mechanical energy widely existing in the environment. However, there are few reports on multi‐strategies synergistically improving piezocatalytic activity, and the mechanism of synergistic enhancement of piezocatalytic activity also receives less attention. Herein, the SrTiO3 nanorods decorated with tunable surface oxygen vacancy concentrations are prepared. Oxygen vacancy‐optimized SrTiO3 nanorods exhibit efficient and undifferentiated piezocatalytic degradation activities for both anionic and cationic dyes under ultrasonic vibration. More importantly, it can split water into H2 and H2O2 with high production rates of 540 and 332 µmol g−1 h−1 without adding any sacrificial agents and cocatalysts, respectively. Mechanism analyses demonstrate that the 1D structure is beneficial to mechanical energy harvesting, and the surface oxygen vacancy induces larger surface asymmetry and piezoelectric response, synergically enhancing the piezocatalytic activity of SrTiO3 nanorods. In addition, metal deposition experiments under different conditions show that SrTiO3 nanorods possess abundant reactive catalytic sites in the piezocatalytic reaction process. This work provides a further understanding of piezocatalysis in piezoelectric nanomaterials and is important for the development of efficient piezoelectric catalysts.
Fabricating a Robust Ultramicroporous Metal‐Organic Framework for Purifying Natural Gas and Coal Mine Methane
Authors: Wang Ting , Zhang Yu , Zheng Wenqi , Lin En , Deng Chenghua , Geng Shubo , Chen Yao , Cheng Peng , Zhang Zhenjie 
Published: October 2024

AbstractPurifying methane (CH4) from natural gas and coal mine methane (CMM) is of great significance but challenging in the chemical industry. Herein, a robust ultramicroporous metal‐organic framework (MOF) is reported, which can be synthesized on a gram scale by stirring under room temperature. Single‐component adsorption isotherms of gases (CH4, ethane (C2H6), propane (C3H8), nitrogen (N2)) and breakthrough experiments indicate that the MOF can separate CH4 efficiently from CH4/C2H6/C3H8 ternary mixture, with super high purity‐CH4 production of 154.7 cm3 g−1. Additionally, the MOF shows higher CH4 capacity than N2, resulting in excellent separation performance for the CH4/N2 mixture. Notably, the binding sites of gases can be precisely determined by single‐crystal X‐ray data, further confirmed by molecular simulation. It is found that there are multiple hydrogen bonds and C─H···π interactions between the gases and the framework. This work offers an excellent candidate material for CH4 purification with both high capacity and separation efficiency.
Flexible Hybrid Membrane with Synergistic Exciton Dynamics for Excessive 280 h of Durably Piezo‐Photocatalytic H2O‐to‐H2 Conversion
Authors: Ma Tenghao , Liao Guocheng , Gao Fanfan , Duan Wen , Wang Yusen , Cui Rongxia , Wang Chuanyi , Li Wei 
Published: October 2024

AbstractSolar‐driven H2O‐to‐H2 conversion is a feasible artificial photoconversion technology for clean energy production. However, low photon utilization efficiency has become a major obstacle limiting the practical application of this technology. Herein, a metal atomic replacement (Sb→Ni) is conducted to disintegrate bulk Sb2S3 nanorods and synchronously grow the NiS nanolayers, and a flower‐like Sb2S3‐NiS nanocomposite with high BET specific surface area and synergistic exciton dynamics is constructed for simulated solar (SSL)‐driven H2O‐to‐H2 conversion. The optimal Sb2S3‐NiS nanocomposite is compounded with polyvinylidene fluoride (PVDF) to prepare a flexible PVDF/Sb2S3‐NiS (PSN) hybrid membrane with stable structure and excellent recyclability via an electrospinning method. Due to the synergistically interacted organic–inorganic interface and high porosity, it is conducive to the exposure of effective active sites, exciton conduction and mass transfer and exchange, thereby an outstanding alkaline (Ph = 13.0) H2O‐to‐H2 conversion activity with a 0.06% of solar‐to‐hydrogen efficiency and over 280 h (70 cycles) of durable recycling is achieved under the collaborative drives of SSL and weak ultrasound (40 Hz). This study raises a state‐of‐the‐art membrane material for solar‐driven panel reaction technology.
Sweat Pore‐Inspired Functional Nanofiber Fabrics for Sweat Management and Simultaneous Detection
Authors: Wang Ruidong , Guan Chunsheng , Jin Xuening , Chai Jing , Zhou Fujin , Wang Ning , Song Botao 
Published: October 2024

AbstractFunctional fabric with directional sweat transport and simultaneous sweat detection is highly desirable in daily life due to its crucial role in ensuring exercise comfort and promoting health. Herein, the inspiration is drawn from both the perspiration function of sweat pores and the backflow prevention feature of the surrounding solid skin to develop bioinspired hydrophobic nanofiber fabric. When combined with commercial cotton, this fabric enables rapid discharge of sweat through the sweat pore‐like channels at an ultrafast speed of 240 g s−1 m−2, while effectively preventing backflow around these channels to ensure highly efficient personal drying. The performance of the bioinspired nanofiber fabric surpasses that of five commercially available moisture‐wicking fabrics by effectively guiding liquid transport while minimizing residual moisture accumulation on the inner side. Furthermore, a colorimetric analysis system is integrated into the bioinspired nanofiber fabric, which facilitates convenient sampling of sweat samples and detection of biomarkers in sweat such as chloride ion, calcium ion, and pH level. This innovative design based on the concept of sweat pores opens up new possibilities for developing intelligent fabrics, electronic skins, and point‐of‐care devices.
Gradient Thermal Annealing Assisted Perovskite Film Crystallization Regulation for Efficient and Stable Photovoltaic‐Photodetection Bifunctional Device
Authors: Wang Zhiyu , Chen Peng , Luo Jianwen , Ouyang Zexian , Sun Mulin , Hu Qin , Xie Weiguang , Liu Pengyi , Chen Ke 
Published: October 2024

AbstractPerovskite crystallization regulation is essential to obtain excellent film optoelectronic properties and device performances. However, rapid crystallization during annealing always results in poor perovskite film and easy formation of trap, thereby greatly restricting device performance due to severe non‐radiative recombination. Here, an easy and reproducible gradient thermal annealing (GTA) approach is used to regulate the perovskite crystallization. Through a low‐temperature initial annealing of GTA, the solvent evaporation is slowed down, thus extending nucleation time and providing a buffer for the rapid crystallization of perovskite grains in the subsequent high‐temperature stage. As a result, completely converted and highly crystalline perovskite is obtained with 1.6 times larger grain size, reduced trap density and suppressed non‐radiative recombination of photo‐generated carriers. The film crystallinity is also enhanced with more advantageous (100) and (111) lattice facets which are favorable for carrier transport. Consequently, the perovskite photodetectors exhibit a large linear dynamic range of 174 dB and an excellent response even under ultra‐weak light of 303 pW. Meanwhile, perovskite solar cells achieved increased PCE and maintained 85% of original efficiency after heating at 65 °C for nearly 1000 h under unencapsulated conditions. To the knowledge, this represents the best performance reported for a perovskite photovoltaic‐photodetection bifunctional device.