bluuebunny/crossref_metadata_2025 huggingface dataset:
A data-driven machine learning approach for electron-molecule ionization cross sections
Authors: Harris A L , Nepomuceno J
Published: January 2024

Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning (ML) algorithms have been shown to be an effective mechanism for estimating cross section data for atomic targets and a select number of molecular targets. We present an efficient ML model for predicting ionization cross sections for a broad array of molecular targets. Our model is a 3-layer neural network that is trained using published experimental datasets. There is minimal input to the network, making it widely applicable. We show that with training on as few as 10 molecular datasets, the network is able to predict the experimental cross sections of additional molecules with an accuracy similar to experimental uncertainties in existing data. As the number of training molecular datasets increased, the network’s predictions became more accurate and, in the worst case, were within 30% of accepted experimental values. In many cases, predictions were within 10% of accepted values. Using a network trained on datasets for 25 different molecules, we present predictions for an additional 27 molecules, including alkanes, alkenes, molecules with ring structures, and DNA nucleotide bases.
Batch process control based on reinforcement learning with segmented prioritized experience replay
Authors: Xu Chen , Ma Junwei , Tao Hongfeng
Published: January 2024

Batch process is difficult to control accurately due to their complex nonlinear dynamics and unstable operating conditions. The traditional methods such as model predictive control, will seriously affect control performance when process model is inaccurate. In contrast, reinforcement learning (RL) provides an viable alternative by interacting directly with the environment to learn optimal strategy. This paper proposes a batch process controller based on the segmented prioritized experience replay (SPER) soft actor-critic (SAC). SAC combines off-policy updates and maximum entropy RL with an actor-critic formulation, which can obtain a more robust control strategy than other RL methods. To improve the efficiency of the experience replay mechanism in tasks with long episodes and multiple phases, a new method of sampling experience called SPER is designed in SAC. In addition, a novel reward function is set for the SPER-SAC based controller to deal with the sparse reward. Finally, the effectiveness of the SPER-SAC based controller for batch process examples is demonstrated by comparing with the conventional RL-based control methods.
Microstructure evolution in 439 stainless steels under tensile: phase field simulation and experiment
Authors: Liu Yongbo , Wang Mingtao , Liu Qingcheng , Jin Jianfeng , Peng Qing , Zong Yaping
Published: January 2024

A combination of phase-field simulations and experimental validation is utilized to examine the effect of annealing tension on the microstructure evolution of 439 ferrite stainless steel (FSS). The study reveals the competing mechanisms of texture under tensile stress. Furthermore, a phase field model that incorporates anisotropic grain boundary (GB) energy and elastic energy is established. The microstructure of 439 FSS is created using a 3D reconstruction strategy based on the 2D electron backscatter diffraction characterization proposed in this work. Elastic constants are calibrated using actual alloy data and determined through molecular dynamics simulations. Finally, simulations of the grain coarsening process in 439 FSS are successfully achieved, considering both tensile stress and anisotropic GB energy effects. The results reveal that the presence of low-angle GBs deviates from Hillert model predictions in terms of grain size distribution and slows down the average grain size evolution over time. A significant deviation in the grain size distribution, compared to Hillert predictions, is observed in the textured system under tensile stress. The results of growth kinetics indicate that tensile stress promotes grain growth more than GB energy anisotropy retards microstructure evolution. Both experiment and simulation results consistently demonstrate that grains with <111>//ND orientation experience a better growth proficiency compared to grains of other orientations under tensile stress. This investigation offers fresh insights into managing the ferritic microstructure of FSS to enhance its formability capabilities.
Immune-stealth VP28-conjugated heparin nanoparticles for enhanced and reversible anticoagulation
Authors: Hussein Hussein Reda , Chang Chia-Yu , Zheng Yini , Yang Chih-Yu , Li Li-Hua , Lee Yi-Tzu , Chen Jun-Yi , Liang Yu-Chaun , Lin Chuan-Ju , Chang Yu-Chia , Geo Hui Nee , Noor Suzita Mohd , Kiew Lik Voon , Chen Fu-Rong , Chang Chia-Ching
Published: January 2024

Heparins are a family of sulfated linear negatively charged polysaccharides that have been widely used for their anticoagulant, antithrombotic, antitumor, anti-inflammatory, and antiviral properties. Additionally, it has been used for acute cerebral infarction relief as well as other pharmacological actions. However, heparin’s self-aggregated macrocomplex may reduce blood circulation time and induce life-threatening thrombocytopenia (HIT) complicating the use of heparins. Nonetheless, the conjugation of heparin to immuno-stealth biomolecules may overcome these obstacles. An immunostealth recombinant viral capsid protein (VP28) was expressed and conjugated with heparin to form a novel nanoparticle (VP28-heparin). VP28-heparin was characterized and tested to determine its immunogenicity, anticoagulation properties, effects on total platelet count, and risk of inducing HIT in animal models. The synthesized VP28-heparin trimeric nanoparticle was non-immunogenic, possessed an average hydrodynamic size (8.81 ± 0.58 nm) optimal for the evasion renal filtration and reticuloendothelial system uptake (hence prolonging circulating half-life). Additionally, VP28-heparin did not induce mouse death or reduce blood platelet count when administered at a high dose in vivo (hence reducing HIT risks). The VP28-heparin nanoparticle also exhibited superior anticoagulation properties (2.2× higher prothrombin time) and comparable activated partial thromboplastin time, but longer anticoagulation period when compared to unfractionated heparin. The anticoagulative effects of the VP28-heparin can also be reversed using protamine sulfate. Thus, VP28-heparin may be an effective and safe heparin derivative for therapeutic use.
Self-amplified activatable nanoprodrugs for enhanced chemodynamic/chemo combination therapy
Authors: He Xiaowen , Liu Mingming , Du Mingzhi , Huang Yuxin , Xu Pu , Xie Chen , Fan Quli , Zhou Wen
Published: January 2024

Chemodynamic therapy (CDT) has gained increasing attention by virtue of its high tumor specificity and low side effect. However, the low concentration of hydrogen peroxide (H2O2) in the tumor site suppresses the therapeutic efficacy of CDT. To improve the efficacy, introducing other kind of therapeutic modality is a feasible choice. Herein, we develop a self-amplified activatable nanomedicine (PCPTH NP) for chemodynamic/chemo combination therapy. PCPTH NP is composed of a H2O2-activatable amphiphilic prodrug PEG-PCPT and hemin. Upon addition of H2O2, the oxalate linkers within PCPTH NP are cleaved, which makes the simultaneous release of CPT and hemin. The released CPT can not only kill cancer cells but also upregulate the intracellular reactive oxygen species (ROS) level. The elevated ROS level may accelerate the release of drugs and enhance the CDT efficacy. PCPTH NP shows a H2O2 concentration dependent release profile, and can effectively catalyze H2O2 into hydroxyl radical (·OH) under acidic condition. Compared with PCPT NP without hemin, PCPTH NP has better anticancer efficacy both in vitro and in vivo with high biosafety. Thus, our study provides an effective approach to improve the CDT efficacy with high tumor specificity.
In plane quantification of in vivo muscle elastic anisotropy factor by steered ultrasound pushing beams
Authors: Ngo Ha-Hien-Phuong , Andrade Ricardo , Brum Javier , Benech Nicolas , Chatelin Simon , Loumeaud Aude , Frappart Thomas , Fraschini Christophe , Nordez Antoine , Gennisson Jean-Luc
Published: January 2024

Objective. Skeletal muscles are organized into distinct layers and exhibit anisotropic characteristics across various scales. Assessing the arrangement of skeletal muscles may provide valuable biomarkers for diagnosing muscle-related pathologies and evaluating the efficacy of clinical interventions. Approach. In this study, we propose a novel ultrafast ultrasound sequence constituted of steered pushing beams was proposed for ultrasound elastography applications in transverse isotropic muscle. Based on the propagation of the shear wave vertical mode, it is possible to fit the experimental results to retrieve in the same imaging plane, the shear modulus parallel to fibers as well as the elastic anisotropy factor (ratio of Young’s moduli times the shear modulus perpendicular to fibers). Main results. The technique was demonstrated in vitro in phantoms and ex vivo in fusiform beef muscles. At last, the technique was applied in vivo on fusiform muscles (biceps brachii) and mono-pennate muscles (gastrocnemius medialis) during stretching and contraction. Significance. This novel sequence provides access to new structural and mechanical biomarkers of muscle tissue, including the elastic anisotropy factor, within the same imaging plane. Additionally, it enables the investigation of multiples parameters during muscle active and passive length changes.
Enhanced performance triboelectric nanogenerator based on mullite/PVA composites for self-driven sensing and smart home control
Authors: Zhang Ping , Ma Yuting , Liu Baocheng , Zhang Honghao
Published: January 2024

Polyvinyl alcohol (PVA) has good biocompatibility, a simple fabrication process, and environmental protection, which is very suitable for the production of triboelectric nanogenerator (TENG) applied to smart home control. However, the output performance of the TENG composed of PVA and PDMS films is not high. Previous research has explored the enhancement of PVA-based TENG performance by doping with conductive materials to modify the dielectric properties of PVA composite films. Nevertheless, this approach is associated with issues of high production costs and energy consumption. This work prepared a mullite/PVA composite material TENG (MP-TENG), the introduction of mullite induced interfacial polarization in the composite film. This effect resulted in the appearance of polarization centers, thereby enhancing the charge-sensing capability of the composite film. Consequently, the triboelectric output performance of the MP-TENG was improved. MP-TENGs with different amounts of mullite fiber doping were prepared, and the maximum output performance was obtained when the doping level reached 3 wt%. At this concentration, the composite film exhibited an open-circuit voltage of 70.89 V and a short-circuit current of 2.45 μA. An enhancement of 1.78 and 1.71 times was achieved with respect to the pure PVA-TENG, respectively. In addition, MP-TENG exhibited excellent sensing characteristics, a smart home control system was designed in conjunction with a hardware circuit, which captured hand motions and encoded them to generate binary codes to control the on/off state of the indoor home.
Bifurcation, chaotic pattern and traveling wave solutions for the fractional Bogoyavlenskii equation with multiplicative noise
Authors: Han Tianyong , Jiang Yueyong
Published: January 2024

This paper presents a new study that incorporates the Stratonovich integral and conformal fractional derivative into the fractional stochastic Bogoyavlenskii equation with multiplicative noise. The study exposes the behavior of the system, including sensitivity, chaos and traveling wave solutions, by using the planar dynamical systems approach. Time series, periodic perturbation, phase portraits, and the Poincaré section are used to comprehensively study the dynamic properties. Notably, the research uses the planar dynamic systems method to build multiple traveling wave solutions, including kink wave, dark soliton, and double periodic solutions. Furthermore, a comparative study approach is applied to investigate the effects of fractional derivative and multiplicative noise on the traveling wave solutions, which demonstrate a significant influence of both variables. This work demonstrates the creative application of the planar dynamic system method to the analysis of nonlinear wave equations, offering insightful information that may be generalized to more complex wave phenomena.
Description of elastic scattering for 7Li-induced reactions on 1p-shell nuclei*
Authors: Xu 徐 Yong-Li 永丽 , Su 苏 Xin-Wu 新武 , Sun 孙 Zhi-Hao 志豪 , Han 韩 Yin-Lu 银录 , Sun 孙 Xiao-Jun 小军 , Zhang 张 Dong-Hong 冬红 , Cai 蔡 Chong-Hai 崇海
Published: January 2024

The experimental data of elastic scattering angular distributions for 9Be, 10B, 11B, 12C, 13C, 15N, and 16O targets from 4.5 to 131.8 MeV and 7Li target from 8.0 to 42.0 MeV are fitted to realize the global phenomenological optical potentials (GPOPs) for the 7Li-induced reactions on 1p-shell nuclei. Thus, the 7Li elastic scattering from the 1p-shell nuclei can be systematically described using the established GPOPs. The elastic scattering angular distributions are also reanalyzed using a microscopic method within the framework of the new version of double folding São Paulo potential (SPP2). To better describe the elastic scattering at backward angles, the contribution of elastic transfer is further estimated by the distorted wave Born approximation (DWBA) method. Based on the obtained GPOPs, the inelastic scattering angular distributions are also obtained through the coupled channels (CC) method for the different excited states.
Multiple SiGe/Si layers epitaxy and SiGe selective etching for vertically stacked DRAM
Authors: Kong Zhenzhen , Lin Hongxiao , Wang Hailing , Song Yanpeng , Li Junjie , Liu Xiaomeng , Du Anyan , Miao Yuanhao , Zhang Yiwen , Ren Yuhui , Li Chen , Yu Jiahan , Liu Jinbiao , Liu Jingxiong , Zhang Qinzhu , Gao Jianfeng , Li Huihui , Wang Xiangsheng , Li Junfeng , Radamson Henry H. , Zhao Chao , Ye Tianchun , Wang Guilei
Published: January 2024

Fifteen periods of Si/Si0.7Ge0.3 multilayers (MLs) with various SiGe thicknesses are grown on a 200 mm Si substrate using reduced pressure chemical vapor deposition (RPCVD). Several methods were utilized to characterize and analyze the ML structures. The high resolution transmission electron microscopy (HRTEM) results show that the ML structure with 20 nm Si0.7Ge0.3 features the best crystal quality and no defects are observed. Stacked Si0.7Ge0.3 ML structures etched by three different methods were carried out and compared, and the results show that they have different selectivities and morphologies. In this work, the fabrication process influences on Si/SiGe MLs are studied and there are no significant effects on the Si layers, which are the channels in lateral gate all around field effect transistor (L-GAAFET) devices. For vertically-stacked dynamic random access memory (VS-DRAM), it is necessary to consider the dislocation caused by strain accumulation and stress release after the number of stacked layers exceeds the critical thickness. These results pave the way for the manufacture of high-performance multivertical-stacked Si nanowires, nanosheet L-GAAFETs, and DRAM devices.
Ultrabroadband vernier cascaded microring filters based on dispersive Si3N4 waveguides
Authors: Lin Tong , Lu Fengsheng , Zhou Pinchen , Chen Yizhao , Jiang Jianwei , Hu Guohua , Yun Binfeng , Cui Yiping
Published: January 2024

A viable candidate for use in silicon photonics and microwave photonics is the hybrid external cavity laser (ECL) chip, which offers a high extinction ratio, ultrabroadband mode-hopping-free tuning range, and small linewidth. It requires a photonic filter device with an ultrabroadband operating bandwidth and adjustable frequency selection capability. The Vernier cascaded microring filter is a prevailing filter technique that usually ignores chromatic dispersion and will result in noticeable frequency variations, particularly over a large frequency range. Based on dispersive Si3N4 waveguides, we develop ultrabroadband Vernier cascaded microring filters and examine the impact of chromatic dispersion. For the same waveguide geometry, the filter’s effective free spectral range (FSR) varies by more than 400 GHz with and without the dispersion. Furthermore, these Vernier filters, which are made of anomalous and normal dispersive waveguides respectively, exhibit mode hopping at the opposite frequency side. It leads to a sudden mode number leap and, consequently, a diversified dispersion condition for the convoluted filtering frequency. We show that this phenomenon is caused by the interplay between half of the FSR difference, and the accumulated frequency difference caused by the chromatic dispersion. Finally, the use of thermal-optical tuning enables accurate frequency tuning. Our findings offer a valuable resource for the engineering of hybrid ECLs at the chip scale.
A comparative study of coherent and incoherent drives in a four-level quantum dot–based spaser
Authors: Purohit Ankit , Mishra Akhilesh Kumar
Published: January 2024

In this article, we theoretically investigate a spaser (surface plasmon amplification by stimulated emission of radiation) comprising a spherical silver nanoparticle surrounded by a four-level gain medium of quantum dots. The spaser system is pumped coherently and incoherently with the same excitation rate, and the characteristics of the resultant coherent localized surface plasmon (LSP) mode are compared for the two pumping scenarios. We provide a detailed analytical expression for the steady state and demonstrate that the incoherent pump is more suitable for the continuous spaser mode. The reason is better understood by studying the temporal evolution of the number of LSPs

N
n

, where the LSP oscillation starts earlier for an incoherent drive and relaxes to a steady state with a large value of

N
n

. At a large pump rate, the spaser curve shows saturation. In addition, we have found that the resonance peak of the spaser field is independent of coherent and incoherent pumping, whereas the peak amplitude of the field depends on the pump rate.
Enhancement in the magneto-optical effect induced by combining multiple modes in a gold film–supported hybrid periodic gold/magnetic nanorod array
Authors: Du Guoqiang , Zhang Wenshuo , Liu Zhifeng , Liu Na , Zhang Lin , An Kang , Zhang Weiwei
Published: January 2024

In this study, the possibility of enhanced transverse magneto-optical Kerr effect (TMOKE) and performance monitoring of a hybrid nanostructure developed by sandwiching a ferromagnetic film within a gold layer and square periodic nanorod arrays, is theoretically investigated. Based on the findings, the TMOKE signal can be enhanced approximately 33 times when compared to the referenced planar film, which is elucidated by the hybrid of modes in the magnetic film region. In addition, a high level of environmental sensor performance is simultaneously achieved by recording the wavelength resonance positions with the variation of refractive index, which is compatible with gaseous medium from 1 to 1.01, indicating that the structure of the proposal will have applications in environmental monitoring.
First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts
Authors: Lv Meizhe , Guo Xiaofei , Cai Lichao
Published: January 2024

This work presents a systematic first-principles study of the crystal structure, mechanical, electrical, optical, and thermodynamic properties of lithium- and calcium-based catalysts (Li3N, Ca3N2, Li3BN2, and Ca3B2N4) for the production of cubic boron nitride. The mechanical findings indicate that Ca3N2 is identified as a ductile material, with a higher B/G (20.04) and Poisson’s ratio (0.48). The other three materials are recognized as brittle materials, with B/G less than 1.75 and Poisson ratio less than 1/3. The electrical discoveries show that Li3BN2 has the widest band gap among the four catalyst materials, and the band gap of ternary catalyst materials (Li3BN2 and Ca3B2N4) is larger than that of corresponding binary catalyst materials (Li3N and Ca3N2). The optical results reveal that Li3N, Ca3N2, Li3BN2, and Ca3B2N4 have sufficient energy to prevent charge carriers from being scattered or captured by material defects. The absorption peaks of Ca-based materials (Ca3N2 and Ca3B2N4) are significantly higher than those of Li-based materials (Li3N and Li3BN2). In this frequency range, the light is the most difficult to pass through in Ca3N2 and the easiest to propagate in Ca3B2N4. The connection between Li3N and Ca3N2 bands is greater, while the Li3BN2 and Ca3B2N4 bands interact rather weakly. The thermodynamic conclusions demonstrate that the thermal stability of the four structures is as follows: Li3N< Ca3N2< Li3BN2< Ca3B2N4. The heat capacities of Li3N, Ca3N2, Li3BN2, and Ca3B2N4 tend to approach 23.74, 52.05, 70.73, and 311.48 J·mol−1·K−1, respectively.
Cathodes pinpoints for the next generation of energy storage devices: the LiFePO4 case study
Authors: Maia Beatriz Arouca , Gomes Beatriz Moura , Guerreiro Antonio Nuno , Santos Raquel Miriam , Braga Maria Helena
Published: January 2024

There are still essential aspects regarding cathodes requiring a comprehensive understanding. These include identifying the underlying phenomena that prevent reaching the theoretical capacity, explaining irreversible losses, and determining the cut-off potentials at which batteries should be cycled. We address these inquiries by investigating the cell’s capacity and phase dynamics by looking into the transport properties of electrons. This approach underlines the crucial role of electrons in influencing battery performance, similar to their significance in other materials and devices such as transistors, thermoelectrics, or superconductors. We use lithium iron phosphate LFP as a case study to demonstrate that understanding the electrochemical cycling behavior of a battery cell, particularly a Li//LFP configuration, hinges on factors like the total local potentials used to calculate chemical potentials, electronic density of states (DOS), and charge carrier densities. Our findings reveal that the stable plateau potential difference is 3.42 V, with maximum charge and minimum discharge potentials at 4.12 V and 2.80 V, respectively. The study illustrates the dynamic formation of metastable phases at a plateau voltage exceeding 3.52 V. Moreover, we establish that determining the working chemical potentials of elements like Li and Al can be achieved by combining their workfunction and DOS analysis. Additionally, we shed light on the role of carbon black beyond conductivity enhancement. Through Density functional theory (DFT) calculations and experimental methods involving scanning Kelvin probe (SKP) and electrochemical analysis, we comprehensively examine various materials, including Li, C, Al, Cu, LFP, FePO4, Li0.25FePO4, polyvinylidene fluoride, and Li6PS5Cl. The insights derived from this study, which solely rely on electrical properties, have broad applicability to all cathodes and batteries. They provide valuable information for efficiently selecting optimal formulations and conditions for cycling batteries.
Experimental study of the transient properties of a diesel and castor biodiesel blend in a mini boiler with the optimal combustion efficiency
Authors: Zeleke Dinku Seyoum , Haile Michael Bade
Published: January 2024

The researcher looks into alternative fuels because petroleum fuel is becoming increasingly scarce and energy demand is rising as a result of population expansion. In this work, experimental investigation of the transient characteristics of castor biodiesel and diesel is conducted. Castor crude oil was extracted with a Soxhlet apparatus. The crude oil is then transformed into biodiesel using potassium hydroxide as a catalyst in the esterification process. Different experimental procedures are employed for the small boiler (VITOLA 200) to ascertain the combustion performance, emission characteristics, and thermal efficiency with regard to time for blends of 10%, 20%, and 30% castor biodiesel. The results are then compared to 100% diesel fuel combustion performances. By setting the boiler pressure, mass flow rate, and damper opening to 200 kPa, 1.25 kg hr−1, and 41/2, respectively, the experiment tests are carried out. The outcomes demonstrated that the antioxidant from moringa increased the stability of the castor biodiesel blend’s combustion, resulting in an increase in cetane number to 56.61, which was significantly higher than the minimum cetane number (37.55) required to have good ignition. Furthermore, the 30% castor biodiesel blend results in a boiler with a maximum thermal efficiency of 63.25%. Additionally, a 30% castor biodiesel blend can reduce CO2 and HC emissions by 27.53% and 15.2%, respectively. Since the boiler uses heavy fuels, the investigation found that gasoline can be substituted with a blend of castor biodiesel and moringa antioxidant fuel. This seems like a promising way to lower greenhouse gas emissions while simultaneously improving the boiler’s overall efficiency.
A high-resolution PheWAS approach to alcohol-related polygenic risk scores reveals mechanistic influences of alcohol reinforcing value and drinking motives
Authors: Deng Wei Q , Belisario Kyla , Gray Joshua C , Levitt Emily E , MacKillop James
Published: January 2024

Aims

This study uses a high-resolution phenome-wide approach to evaluate the motivational mechanisms of polygenic risk scores (PRSs) that have been robustly associated with coarse alcohol phenotypes in large-scale studies.

Methods

In a community-based sample of 1534 Europeans, we examined genome-wide PRSs for the Alcohol Use Disorders Identification Test (AUDIT), drinks per week, alcohol use disorder (AUD), problematic alcohol use (PAU), and general addiction, in relation to 42 curated phenotypes. The curated phenotypes were in seven categories: alcohol consumption, alcohol reinforcing value, drinking motives, other addictive behaviors, commonly comorbid psychiatric syndromes, impulsivity, and personality traits.

Results

The PRS for each alcohol phenotype was validated via its within-sample association with the corresponding phenotype (adjusted R2s = 0.35–1.68%, Ps = 0.012–3.6 × 10−7) with the exception of AUD. All PRSs were positively associated with alcohol reinforcing value and drinking motives, with the strongest effects from AUDIT-consumption (adjusted R2s = 0.45–1.33%, Ps = 0.006–3.6 × 10−5) and drinks per week PRSs (adjusted R2s = 0.52–2.28%, Ps = 0.004–6.6 × 10−9). Furthermore, the PAU and drinks per week PRSs were positively associated with adverse childhood experiences (adjusted R2s = 0.6–0.7%, Ps = 0.0001–4.8 × 10−4).

Conclusions

These results implicate alcohol reinforcing value and drinking motives as genetically-influenced mechanisms using PRSs for the first time. The findings also highlight the value of dissecting genetic influence on alcohol involvement through diverse phenotypic risk pathways but also the need for future studies with both phenotypic richness and larger samples.
Multi-indicator comparative evaluation for deep learning-based protein sequence design methods
Authors: Yu Jinyu , Mu Junxi , Wei Ting , Chen Hai-Feng
Published: January 2024

Motivation

Proteins found in nature represent only a fraction of the vast space of possible proteins. Protein design presents an opportunity to explore and expand this protein landscape. Within protein design, protein sequence design plays a crucial role, and numerous successful methods have been developed. Notably, deep learning-based protein sequence design methods have experienced significant advancements in recent years. However, a comprehensive and systematic comparison and evaluation of these methods have been lacking, with indicators provided by different methods often inconsistent or lacking effectiveness.

Results

To address this gap, we have designed a diverse set of indicators that cover several important aspects, including sequence recovery, diversity, root-mean-square deviation of protein structure, secondary structure, and the distribution of polar and nonpolar amino acids. In our evaluation, we have employed an improved weighted inferiority–superiority distance method to comprehensively assess the performance of eight widely used deep learning-based protein sequence design methods. Our evaluation not only provides rankings of these methods but also offers optimization suggestions by analyzing the strengths and weaknesses of each method. Furthermore, we have developed a method to select the best temperature parameter and proposed solutions for the common issue of designing sequences with consecutive repetitive amino acids, which is often encountered in protein design methods. These findings can greatly assist users in selecting suitable protein sequence design methods. Overall, our work contributes to the field of protein sequence design by providing a comprehensive evaluation system and optimization suggestions for different methods.
Complex floral morphology and scent chemistry mediate hawkmoth pollination of an African orchid in the diverse Habenaria clade
Authors: Johnson Steven D , Balducci Marco G , Shuttleworth Adam
Published: January 2024

One explanation for the evolution of complex floral morphology in orchids is that it can function as a component of ‘lock-and-key’ mechanisms that ensure pollen transfer by specific flower visitors. We investigated the roles of floral morphology and scent in the pollination of Bonatea antennifera, an African orchid that is phylogenetically embedded in the hyper-diverse Habenaria clade. Using camera traps and direct observations, we established that B. antennifera is pollinated by an assemblage of short-tongued hawkmoths with proboscides ~4 cm in length, corresponding to the spur length of the orchid. Pollinaria are attached between the palps of these hawkmoths via an intricate mechanism involving a wedge-shaped rostellum chamber and a tooth in the floral spur that deflect the head and proboscis of the hawkmoth to either side of the spur entrance. This functional subdivision of the flower results in removal of a single pollinarium per visit. Scent production is synchronized with the peak activity of hawkmoths at dusk, and electrophysiology experiments showed that hawkmoth antennae respond to several of the dominant volatile terpenoid compounds [e.g. R-(−)-linalool, caryophyllene epoxide, and (E)-nerolidol] emitted by the flowers. These results illustrate the functional significance of complex floral morphology and scent for pollen transfer in orchids.
Enzyme model-catalyzed oxidative polymerization of 5-cyano-2-methoxyphenol, a new phenolic monomer with cyano substituent
Authors: Takechi Shimon , Oshima Takahiro , Nakano Akiyuki , Higashimura Hideyuki
Published: January 2024

Oxidative polymerization of 5-cyano-2-methoxyphenol was achieved with high C–O coupling selectivity by an enzyme model-catalyst as the first example of a cyano-substituted phenol. The electron-withdrawing/donating interaction of the substituents would lead to high reactivity and selectivity. Surprisingly, the resulting polymer showed a very narrow molecular weight distribution. The polymer consisted of a linear unit with small amounts of branched and bent units, in which C=O structure was slightly detected but could be reduced by lowering the reaction temperature.
Downward occupational mobility and job satisfaction: when does it hurt less?
Authors: Zhou Ying , Zou Min , Williams Mark
Published: January 2024

Downward occupational mobility is a generally under-explored subject in career research. This study examines how job satisfaction evolves before, during, and after a downward career transition and how the pattern is moderated by individual and contextual factors. Drawing on the UK Household Longitudinal Study which followed respondents from 40,000 households over the last decade, our fixed-effects analysis shows that downward occupational mobility has negative effects on job satisfaction that last for several years following the transition. However, the detrimental impact of downward occupational mobility on job satisfaction is mitigated when the event is preceded by a spell of unemployment or when individuals reside in regions with high levels of unemployment. These results likely reflect individuals’ tendency to evaluate their careers in the context of their employment history as well as their peers’ labour market experiences. This study highlights the relativity of subjective well-being function by showing that self- and social comparisons feature prominently in how people judge their lives.
Law, suspicion and social hermeneutics at the inception of the Terror, April 1793
Authors: Hesse Carla A
Published: January 2024

This article revisits the genesis of the Law of Suspects of 17 September 1793, locating it in the longer durée of community and police surveillance, and the semantic field of ‘suspicion’ from the early eighteenth century to April 1793. It argues that the hermeneutics of suspicion, deployed by both citizens and the police as a means to ensure public safety, was a practice of keeping a watch out for suspicious social types (vagabonds, demobilized soldiers, foreigners, religious minorities etc.): people out of place or without occupation. With the Revolution of 1789, the social valences of suspicion underwent a carnivalesque inversion: the idle were now aristocrats rather than the poor; the drifter was now an émigré rather than a vagabond, immigrant, or solider; the religious outsider was now the recusant priest. But as the crisis of 1793–94 deepened, fear corroded all efforts to classify the social world. The Law of Suspects was an effort to rein in popular violence by offering a new way of reading social life through speech, comportment and behaviours rather than fixed categories of identity. ‘The suspect’—an identity defined only by transgression—incarnated the evil-doppelgänger of ‘the citizen’, whose legal parameters were yet to be defined.
Functional analysis of chromatin-associated proteins in Sordaria macrospora reveals similar roles for RTT109 and ASF1 in development and DNA damage response
Authors: Breuer Jan , Ferreira David Emanuel Antunes , Kramer Mike , Bollermann Jonas , Nowrousian Minou
Published: January 2024

We performed a functional analysis of two potential partners of ASF1, a highly conserved histone chaperone that plays a crucial role in the sexual development and DNA damage resistance in the ascomycete Sordaria macrospora. ASF1 is known to be involved in nucleosome assembly and disassembly, binding histones H3 and H4 during transcription, replication and DNA repair and has direct and indirect roles in histone recycling and modification as well as DNA methylation, acting as a chromatin modifier hub for a large network of chromatin-associated proteins. Here, we functionally characterized two of these proteins, RTT109 and CHK2. RTT109 is a fungal-specific histone acetyltransferase, while CHK2 is an ortholog to PRD-4, a checkpoint kinase of Neurospora crassa that performs similar cell cycle checkpoint functions as yeast RAD53. Through the generation and characterization of deletion mutants, we discovered striking similarities between RTT109 and ASF1 in terms of their contributions to sexual development, histone acetylation, and protection against DNA damage. Phenotypic observations revealed a developmental arrest at the same stage in Δrtt109 and Δasf1 strains, accompanied by a loss of H3K56 acetylation, as detected by western blot analysis. Deletion mutants of rtt109 and asf1 are sensitive to the DNA damaging agent methyl methanesulfonate, but not hydroxyurea. In contrast, chk2 mutants are fertile and resistant to methyl methanesulfonate, but not hydroxyurea. Our findings suggest a close functional association between ASF1 and RTT109 in the context of development, histone modification, and DNA damage response, while indicating a role for CHK2 in separate pathways of the DNA damage response.
HIV programme sustainability in Southern and Eastern Africa and the changing role of external assistance for health
Authors: Neel Abigail H , Rodríguez Daniela C , Sikazwe Izukanji , Pillay Yogan , Barron Peter , Pereira Shreya K , Makakole-Nene Sesupo , Bennett Sara C
Published: January 2024

High human immunodeficiency virus (HIV)–prevalence countries in Southern and Eastern Africa continue to receive substantial external assistance (EA) for HIV programming, yet countries are at risk of transitioning out of HIV aid without achieving epidemic control. We sought to address two questions: (1) to what extent has HIV EA in the region been programmed and delivered in a way that supports long-term sustainability and (2) how should development agencies change operational approaches to support long-term, sustainable HIV control? We conducted 20 semi-structured key informant interviews with global and country-level respondents coupled with an analysis of Global Fund budget data for Malawi, Uganda, and Zambia (from 2017 until the present). We assessed EA practice along six dimensions of sustainability, namely financial, epidemiological, programmatic, rights-based, structural and political sustainability. Our respondents described HIV systems’ vulnerability to donor departure, as well as how development partner priorities and practices have created challenges to promoting long-term HIV control. The challenges exacerbated by EA patterns include an emphasis on treatment over prevention, limiting effects on new infection rates; resistance to service integration driven in part by ‘winners’ under current EA patterns and challenges in ensuring coverage for marginalized populations; persistent structural barriers to effectively serving key populations and limited capacity among organizations best positioned to respond to community needs; and the need for advocacy given the erosion of political commitment by the long-term and substantive nature of HIV EA. Our recommendations include developing a robust investment case for primary prevention, providing operational support for integration processes, investing in local organizations and addressing issues of political will. While strategies must be locally crafted, our paper provides initial suggestions for how EA partners could change operational approaches to support long-term HIV control and the achievement of universal health coverage.
Donor coordination to support universal health coverage in Malawi
Authors: Sharma Lalit , Heung Stephanie , Twea Pakwanja , Yoon Ian , Nyondo Jean , Laviwa Dalitso , Kasinje Kenasi , Connolly Emilia , Nkhoma Dominic , Chindamba Madalitso , Tebeje Mihereteab Teshome , Brady Eoghan , Gunda Andrews , Chirwa Emily , Manthalu Gerald
Published: January 2024

Development assistance is a major source of financing for health in least developed countries. However, persistent aid fragmentation has led to inefficiencies and health inequities and constrained progress towards Universal Health Coverage (UHC). Malawi is a case study for this global challenge, with 55% of total health expenditure funded by donors and fragmentation across 166 financing sources and 265 implementing partners. This often leads to poor coordination and misalignment between government priorities and donor projects. To address these challenges, the Malawi Ministry of Health (MoH) has developed and implemented an architecture of aid coordination tools and processes. Using a case study approach, we documented the iterative development, implementation and institutionalization of these tools, which was led by the MoH with technical assistance from the Clinton Health Access Initiative. We reviewed the grey literature, including relevant policy documents, planning tools and databases of government/partner funding commitments, and drew upon the authors’ experiences in designing, implementing and scaling up these tools. Overall, the iterative use and revision of these tools by the Government of Malawi across the national and subnational levels, including integration with the government’s public financial management system, was critical to successful uptake. The tools are used to inform government and partner resource allocation decisions, assess financing and gaps for national and district plans and inform donor grant applications. As Malawi has launched the Health Sector Strategic Plan 2023–2030, these tools are being adapted for the ‘One Plan, One Budget and One Report’ approach. However, while the tools are an incremental mechanism to strengthen aid alignment, success has been constrained by the larger context of power imbalances and misaligned incentives between the donor community and the Government of Malawi. Reform of the aid architecture is therefore critical to ensure that these tools achieve maximum impact in Malawi’s journey towards UHC.
Conceptual design and optimization of polymer gear system for low-thrust turbofan aeroengine accessory transmission
Authors: Lu Zehua , Liu Chang , Liao Changjun , Zhu Jiazan , Liu Huaiju , Chen Yiming
Published: January 2024

The advancement in materials and lubrication has significantly improved the load-carrying capability of polymer gears, making them ideal for replacing metallic gears in power transmission. However, this conversion is not as simple as substituting steel with polymer; it requires a thorough redesign of the structural parameters specific to polymer gears. To enable the metallic-to-polymer conversion of gear in power transmission, a model for optimizing polymer gear systems was developed. An investigation of the accessory transmission system of a low-thrust turbofan aeroengine was conducted. A comprehensive performance index for the accessory transmission was developed using combined weighting coefficients to achieve the optimization goals including total mass, transmission efficiency, maximum transmission error, and so on. The polymer gear system developed using the proposed optimization model demonstrated a 70.4% reduction in total mass compared with the metallic gear system, as well as a transmission error decrease of over 29% when compared with polymer gear systems with standard tooth profiles. The contribution analysis results demonstrated that optimizing the tooth width, pressure angle, and addendum height of polymer gears can significantly enhance the load-carrying capacity of the polymer gear system while maximizing tooth profile flexibility.
Trends, demographics and reoperation rates of periacetabular osteotomy: an analysis from the PearlDiver database
Authors: Bigach Stephen D , Thakkar Akshar P , Buchler Lucas T , Ellman Michael B , Bhatia Sanjeev , Stover Michael D
Published: January 2024

This study aims to examine the trends and demographics of periacetabular osteotomy (PAO) in the United States from 2016 to 2020 using a large healthcare database analysis. The PearlDiver database was queried for patients who underwent a PAO procedure starting with current procedural terminology (CPT) codes 27299, S2115 and 27146. Subsequently, the population was filtered for patients being ages 12–50, having an inpatient charge-type and those having a length of stay of at least 1 day. Patients with total hip arthroplasty were filtered out, and the resulting population was filtered by ICD-10 diagnosis codes. The providers of each patient were also examined to ensure their history of treating hip dysplasia. Student t and multiple regression analysis tests were used for statistical comparisons and trends analysis (P < 0.05 reported as significant). A total of 535 consecutive patients were analyzed over the study period. There was a higher incidence of PAO in females compared with males (P < 0.001) and a higher incidence of PAO in patients aged 15–19 years compared with older age groups (P = 0.017). Within the first year after the index PAO, 171 of the 535 patients, almost one-third (32%), received a reoperation. Of the 171 reoperations, 115 were deep removal of implant, 55 were a hip arthroscopy and 1 patient had a bone excision for heterotopic ossification. Similar studies should be carried out using other large health databases to confirm the external validity of these trends and rates across the United States.
Risk factors for bacteremia and mortality due to multidrug-resistant Acinetobacter baumannii: a retrospective study
Authors: Yu Haibin , Hu Renjing , Hu Xichi , Lu Yimin , Yao Yanlin , Su Jianhua
Published: January 2024

This research aimed to determine the relationships between the risk factors for nosocomial multidrug-resistant Acinetobacter baumannii (MDRAB) bacteremia and associated mortality. We analyzed 144 patients treated for A. baumannii bacteremia, including 120 patients with MDRAB bacteremia, from March 2015 to March 2020, in this retrospective study. The overall bacteremia-related mortality rate was 48.6%. The mortality rates were 25.0% and 53.3% for non-MDRAB and MDRAB bacteremia, respectively. Risk factors for the development of MDRAB bacteremia were prior use of cephalosporins [odds ratio (OR): 8.62; P < .001], carbapenems (OR: 15.04; P < .001), or quinolones (OR: 5.02; P = .040); indwelling urinary catheters (OR: 21.38; P < .001); and respiratory tract as the source of bacteremia (OR: 75.33; P < .001). Patients with elective surgeries were inclined to develop non-MDRAB bacteremia (OR: 0.45; P = .029). High scores in the Acute Physiology and Chronic Health Evaluation II (OR: 1.321; P < .001) and Sequential Organ Failure Assessment (OR: 1.326; P < .001) were risk factors for mortality from MDRAB infection. In summary, higher mortality rates occur in patients with MDRAB bacteremia, and risk factors include prior use of cephalosporins, carbapenems, or quinolones. Urinary catheters and the respiratory tract as sources of the infection increase the risk of MDRAB bacteremia.
WALLABY pilot survey: an ‘almost’ dark cloud near the Hydra cluster
Authors: O’Beirne T , Staveley-Smith L , Wong O I , Westmeier T , Batten G , Kilborn V A , Lee-Waddell K , Mancera Piña P E , Román J , Verdes-Montenegro L , Catinella B , Cortese L , Deg N , Dénes H , For B Q , Kamphuis P , Koribalski B S , Murugeshan C , Rhee J , Spekkens K , Wang J , Bekki K , Lṕpez-Sánchez Á R
Published: January 2024

We explore the properties of an ‘almost’ dark cloud of neutral hydrogen (H i) using data from the Widefield ASKAP L-band Legacy All-sky Survey (WALLABY). Until recently, WALLABY J103508 − 283427 (also known as H1032 − 2819 or LEDA 2793457) was not known to have an optical counterpart, but we have identified an extremely faint optical counterpart in the Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Survey Data Release 10. We measured the mean g-band surface brightness to be 27.0 ± 0.3 mag arcsec−2. The WALLABY data revealed the cloud to be closely associated with the interacting group Klemola 13 (also known as HIPASS J1034 − 28 and the Tol 9 group), which itself is associated with the Hydra cluster. In addition to WALLABY J103508 − 283427/H1032 − 2819, Klemola 13 contains 10 known significant galaxies and almost half of the total H i gas is beyond the optical limits of the galaxies. By combining the new WALLABY data with archival data from the Australia Telescope Compact Array, we investigate the H i distribution and kinematics of the system. We discuss the relative role of tidal interactions and ram pressure stripping in the formation of the cloud and the evolution of the system. The ease of detection of this cloud and intragroup gas is due to the sensitivity, resolution, and wide field of view of WALLABY, and showcases the potential of the full WALLABY survey to detect many more examples.