bluuebunny/crossref_metadata_2025 huggingface dataset:
Chemistry of Aminated 5-Azidotetrazoles: How to Make Sensitive Materials Even More Sensitive
Authors: Benz M. , Klapötke T. M. , Stierstorfer J.
Published: July 2023

5-Azidotetrazole is a notorious compound, which has gained attention mainly due to its enormous sensitivity, but also due to its extremely high energy content in the explosive’s chemistry community. To date, only very few compounds based on 5-azidotetrazole have been described in the literature (for example, 1- and 2-hydroxy-5-azidotetrazole, ionic derivatives of 5-azidotetrazole or C2N14). Despite or perhaps precisely because of its high sensitivity, the 5- azidotetrazole backbone offers a high synthetic incentive for the generation of further energetic compounds. In this study, we report the N-aminated species of 5-azidotetrazole, 1-amino-5-azidotetrazole (1), which is obtained by diazotization of triaminoguanidinium hydrochloride, and 2-amino-5- azidotetrazole (2), which is accessible through amination (using THA) of 5- azidotetrazole. Synthetic efforts include the nitration of amino-5-azidotetrazoles to nitramino-5-azidotetrazole derivatives and dimerisation by oxidative azo coupling, which results in the formation of azo-(bis-5-azidotetrazole) (C2N16). The obtained compounds were structurally characterised by X-ray diffraction experiments. In addition, they were further characterised by IR, multinuclear NMR, DTA and sensitivity measurements. Based on the crystallographic density and the calculated enthalpy of formation (CBS-4M or CBS-QB3), their detonation parameters were computed using the EXPLO5 code.
Iterative Design Studies on Additively Manufactured Energy Absorbing Structures
Authors: Lee J. J. , Magnus D. , Pullen A. , Myant C. , Khan M. A. , Proud W. G.
Published: July 2023

The ability to protect vital infrastructure and to provide secure transport containers is critical for the future storage, handling, and deployment of energetic materials. Therefore, investigation of energy-absorbing structures which are light-weight and accessible for urban and transport environment is crucial. The recent advances in the additive manufacturing (AM) have allowed the development of light-weight, energy-absorbing structures to be more precise and efficient. Given the range of potential materials applicational flexibility is superior to the existing polymer-based foams. The advantages of rapid prototyping, enabled through AM, allows a streamlined process in obtaining a structure of desired mechanical behaviour. In this work, a development, design variation of a flexible lattice structure with core strut modification is demonstrated. The core struts are varied in terms of shape and density and are fabricated using stereolithography (SLA) and experimental methodology is outlined for the characterisation of the printed specimen under compressive loading. Mechanical characterisation under different strain rates presents that the implementation of the core strut increases the elastic modulus of the lattice structure. The enhanced stiffness effects are further increased with the variations in shape, while the evaluation of the density variations shows significantly different deformation behaviour and strain rate sensitivity. Lastly, the comparison of the structures to other soft materials such as polyurethane, hydrogel and gelatine presents that the different core variants can effectively match the deformation stress levels of these materials, demonstrating the functional efficiency and the viability of additively manufactured structures.
Application of Continuous Velocity of Detonation Diagnostics to PE4 Cylinder Tests
Authors: Sutton B. D. , Ferguson J. W. , Pryer C. , Price E. , Thomas D.
Published: July 2023

Velocity of detonation (VoD) is an important and often measured parameter for characterising explosive materials. This is traditionally measured using discrete time of arrival probes; time of arrival is plotted against position and a line of best fit used to find the VoD. This necessitates the use of a large amount of explosive material to allow steady state detonation to be reached prior to taking the measurement and provides no information on detonation propagation prior to this state being reached. A continuous method of measuring the VoD would allow smaller sample sizes to be used and would provide data from initiation through to steady state detonation. One diagnostic technique which has the potential to provide such continuous VoD measurements uses fibre Bragg gratings (FBGs). To assess their suitability, FBGs were tested on a series of PE4 cylinder tests. Cylinder tests are a commonly used characterisation test from which the expansion of the cylinder wall is also measured, thus it was also important to confirm that the presence of a FBG did not affect the expansion. Two types of gratings, uniform and chirped, were tested and the results compared to the traditional diagnostics. The measured detonation velocities are consistent with those obtained using the traditional electrical contact probes, and the effect the fibres have on the expansion of the copper cylinder has been assessed using heterodyne velocimetry and a high-speed framing camera and confirmed to be negligible. This shows that FBGs are a suitable replacement for, and improvement on, traditional diagnostics.
Towards Understanding the Detonation Properties of Additively Manufactured RDX: Dry Powder Printed
Authors: McGee C. , Stennett C. , Clements J. , Vrcelj R.
Published: July 2023

Research into additive manufacturing (AM) has been steadily expanding over the past five decades. Where once only polymeric materials could be reliably printed, AM has been adapted to print with a range of materials such as biological, metallic, ceramic and even foodstuffs. The advantages of manufacturing in an additive manner include; a) a layer-by-layer approach allows the creation of architecturally complex structures, b) a reduction in weight, c) lessening of waste and d) the ability to create parts that that are otherwise difficult or too costly to produce. 1,3,5-Trinitro-1,3,5-triazinane (RDX) is regularly used in explosive systems. Its detonation properties when conventionally manufactured are widely researched and broadly understood. However, recent advances in additive manufacturing technologies have led to greater interest in utilising RDX in this manner. There is growing evidence that emerging formulations and printing methods are changing the detonation properties of RDX composites, the critical diameter among them. This study reports on beginning to understand the detonation properties of additively manufactured RDX via a dry powder printing method.
The Properties of Detonating Compositions Prepared from Submicron KClO4 and TiH2
Authors: Schwartz C. , Comet M. , Schnell F. , Spitzer D.
Published: July 2023

A new kind of THKP was prepared by combining submicron potassium perchlorate made by the Spray Flash Evaporation (SFE) process with titanium hydride. Spray Flash Evaporation is based on flash evaporation to manufacture nanoparticles. The solvated product is nebulized in a chamber, which is maintained under vacuum, thanks to an atomization nozzle. The sudden fall of pressure induces a flash evaporation of the solvent and then crystallization of the product in the form of nanosized particles. This process was used on potassium perchlorate in order to produce nanosized particles of this product. This new type of potassium perchlorate prepared by SFE shows a particle size ranging from 50 to 400 nm. With this submicron sized potassium perchlorate, a better oxidation of titanium hydride was observed and also a transition to detonation in the THKP. This detonation transition was noted when the THKP is placed in a small diameter tube (3 mm) in loose powder. In the same time, the detonation velocity of this type of THKP increased to a value of approximatively 1250 m/s with a porosity of 86%. In comparison, micron sized potassium perchlorate in THKP tested in the same condition, no transition to detonation was observed and sometimes combustion stops. The sensitivities of THKP prepared with submicron sized potassium perchlorate are relatively high with an impact sensitivity of 44.7 J, a friction sensitivity of 192 N and an electrostatic discharge sensitivity of 34.7 mJ. THKP mixtures prepared from submicron potassium perchlorate can be classified as low-sensitivity primary explosives.
The International Explosives Conference 2022 (IEC-2022) Proceedings
Authors: Akhavan J.
Published: July 2023

The first International Explosives Conference brought together scientists and practitioners from all over the world to share their research and provide a forum for the deeper understanding in the future developments of explosives, propellants, pyrotechnics and gas generators. Twenty one peer reviewed papers are presented in these Proceedings covering i) synthesis, manufacture and characterisation, ii) experimental techniques and diagnostics, and iii) response to stimuli and modelling.
Cookoff Reaction Violence
Authors: Hobbs M. L. , Baker J. , Cook M. D. , Kaneshige M. J. , Schumacher S. C. , Stennett C.
Published: July 2023

The One-Dimensional-Thermal-Violence (ODTV) experiment provides ignition time and wall velocity after 1 mm of lateral strain. We have determined that the wall velocity at this strain level correlates strongly with the number of fragments recovered after thermal ignition. In the current work, we present a model for both pre-ignition and post-ignition response of the ODTV experiment using 91:1:8 wt. % HMX, nitrocellulose, and K10 binder. A thermal model describes the spatial and temporal evolution of the energetic material up to ignition. Post ignition violence is evaluated following ignition.
Utility of CRISPR/Cas mediated electrochemical biosensors
Authors: Ma Jiajie , Li Xinwei , Lou Chenyang , Lin Xinyue , Zhang Zhenzhong , Chen Di , Yang Sen
Published: July 2023

CRISPR/Cas mediated electrochemical biosensors have gained widespread applications in the detection of viruses, bacteria, and cancers.
Mechanistic insights into CeO2-catalyzed direct synthesis of diethyl carbonate from CO2 and ethanol assisted by zeolite and 2,2-diethoxypropane
Authors: Chang Tao , Yabushita Mizuho , Nakagawa Yoshinao , Fukaya Norihisa , Choi Jun-Chul , Mishima Takayoshi , Matsumoto Seiji , Hamura Satoshi , Tomishige Keiichi
Published: July 2023

A mechanistic study on the production of diethyl carbonate on a CeO2 catalyst assisted by H-FAU and 2,2-diethoxypropane was conducted based on detailed kinetics.
A semiconducting supramolecular novel Ni(ii)-metallogel derived from 5-aminoisophthalic acid low molecular weight gelator: an efficient Schottky barrier diode application
Authors: Pal Baishakhi , Dhibar Subhendu , Mukherjee Ritam , Bhattacharjee Subham , Ray Partha Pratim , Saha Bidyut
Published: July 2023

5-Aminoisophthalic acid was used as a low molecular weight gelator to form a novel supramolecular metallogel of Ni(ii) ions in DMF medium, providing an excellent microelectronic device for Schottky barrier diode application at room temperature.
Ultrasound meets the cell membrane: for enhanced endocytosis and drug delivery
Authors: Wen Zihao , Liu Chen , Teng Zihao , Jin Quanyi , Liao Zhihuan , Zhu Xuan , Huo Shuaidong
Published: July 2023

The biological effects behind US meeting the cell membrane for enhanced endocytosis and drug delivery, including membrane perforation, endocytosis pathway regulation, ion channel variation, and cytoskeleton depolymerization.
Boroles from alumoles: accessing boroles with alkyl-substituted backbones via transtrielation
Authors: Bohlen Josina L. , Endres Lukas , Drescher Regina , Radacki Krzysztof , Dietz Maximilian , Krummenacher Ivo , Braunschweig Holger
Published: July 2023

The synthesis of monomeric 2,3,4,5-tetraalkyl-substituted boroles via metallacycle transfer from an alumole is reported.
Some bounds on spectral radius of signless Laplacian matrix of k-graphs
Authors: Zhang Junhao , Zhu Zhongxun
Published: July 2023

For a k-graph H = (V(H), E(H)), let B(H) be its incidence matrix, and Q(H) = B(H)B(H)T be its signless Laplacian matrix, and this name comes from the fact that Q(H) is exactly the well-known signless Laplacian matrix for 2-graph. Define the largest eigenvalue ρ(H) of Q(H) as the spectral radius of H. In this paper, we give some lower and upper bounds on ρ(H) using some structural parameters (such as independent number, maximum degree, minimum degree, diameter, and so on) of H, which extended or improved some known results.
Medical historical notes on myoma treatment by uterine artery embolization on the occasion of its introduction 30 years ago
Authors: Psilopatis Iason , Fleckenstein Florian Nima , Gebauer Bernhard , David Matthias
Published: July 2023

Background Since its development, uterine artery embolization (UAE) for the treatment of symptomatic fibroids has become an established minimally invasive alternative to surgical myoma treatment. Currently, more than 25,000 myoma patients worldwide are likely to be treated with UAE annually.

Method Thirty years ago, Jacques-Henri Ravina (b. 1930) and his Paris team first performed this therapy as a “substitute” for gynecologic surgery. We contacted him as part of the preparation of the present review. In addition, we performed a literature search with the aim of summarizing the current literature and data in addition to a historical account of the development of UAE.

Results and Conclusion On the occasion of this anniversary, we would like to recall the interdisciplinary roots and some facets of the history of the development of this relatively young myoma treatment method.

Key points 

Citation Format
Operative Time Predicts Long-Term Abdominal Morbidity and Complication Requiring Treatment after DIEP Flap Breast Reconstruction
Authors: Wen Y. Edward , Steppe Cyrus , Teotia Sumeet S. , Haddock Nicholas T.
Published: July 2023

Background The relationship between skin-to-skin operative time and long-term complications, as well as complications requiring treatment, after deep inferior epigastric perforator (DIEP) flap breast reconstructions has not been thoroughly investigated. The study objective was to evaluate if operative time would independently prognosticate the type and number of treated complications, as well as long-term abdominal morbidity.

Methods Patients who underwent bilateral DIEP flaps from 2010 to 2021 by two senior surgeons with standardized surgical and postoperative protocols were retrospectively reviewed. Inclusion required at least 1 year of postoperative follow-up. Extensive multivariable regression analyses were utilized to adjust for potential confounders, including measures of intraoperative complexity.

Results Three hundred thirty-five patients were entered into multivariable analyses. After risk adjustment, there was a significant increase in the risk of all treated complications per hour. Each hour of operation increased risk of complications requiring extended hospital stay for treatment by 25%, flap-site complications requiring readmission treatment by 24%, and flap-site complications requiring extended hospital stay for treatment by 26% (all p < 0.0001). Long-term abdominal morbidity (abdominal bulge) increased by 25% per hour of operative time (p < 0.0001). The number of complications requiring treatment, abdominal donor-site complications, and complications requiring extended hospital stay for treatment had statistically significant linear relationships with the duration of surgery (all p < 0.05).

Conclusion Operative time predicts long-term abdominal morbidity and complications requiring treatment, especially impacting the odds of developing abdominal bulges and complications requiring extended hospital stay for treatment or readmission treatment. This study emphasizes the importance of reducing operative time to improve DIEP flap breast reconstruction outcomes.
Recent advances in wearable sensors and data analytics for continuous monitoring and analysis of biomarkers and symptoms related to COVID-19
Authors: Li Huijie , Yuan Jianhe , Fennell Gavin , Abdulla Vagif , Nistala Ravi , Dandachi Dima , Ho Dominic K. C. , Zhang Yi
Published: July 2023

The COVID-19 pandemic has changed the lives of many people around the world. Based on the available data and published reports, most people diagnosed with COVID-19 exhibit no or mild symptoms and could be discharged home for self-isolation. Considering that a substantial portion of them will progress to a severe disease requiring hospitalization and medical management, including respiratory and circulatory support in the form of supplemental oxygen therapy, mechanical ventilation, vasopressors, etc. The continuous monitoring of patient conditions at home for patients with COVID-19 will allow early determination of disease severity and medical intervention to reduce morbidity and mortality. In addition, this will allow early and safe hospital discharge and free hospital beds for patients who are in need of admission. In this review, we focus on the recent developments in next-generation wearable sensors capable of continuous monitoring of disease symptoms, particularly those associated with COVID-19. These include wearable non/minimally invasive biophysical (temperature, respiratory rate, oxygen saturation, heart rate, and heart rate variability) and biochemical (cytokines, cortisol, and electrolytes) sensors, sensor data analytics, and machine learning-enabled early detection and medical intervention techniques. Together, we aim to inspire the future development of wearable sensors integrated with data analytics, which serve as a foundation for disease diagnostics, health monitoring and predictions, and medical interventions.
3D underwater acoustic Luneburg lens based on gradient face-centered-cubic phononic crystals
Authors: Tong Shuaishuai , Ren Chunyu
Published: July 2023

A Luneburg lens is a gradient refractive index lens that can focus plane waves on a point at the perimeter without aberration. Three-dimensional (3D) Luneburg lens for airborne sound has been well investigated in recent years. However, constructing a 3D Luneburg lens for underwater sound is a challenging task due to the difficulties in the designing and fabricating of the desired isotropic underwater acoustic materials. This work presents the practical implementation of a 3D Luneburg lens for underwater sound. Such a 3D Luneburg lens is designed based on 3D gradient face-centered-cubic phononic crystals, which have quasi-isotropic refractive index patterns and can be fabricated with photosensitive resin by 3D printing. The experimental results show that the lens can realize the omnidirectional imaging of underwater sound from 30 to 38 kHz. This 3D underwater acoustic Luneburg lens may prompt the potential applications in underwater acoustic wide-angle retroreflectors, sonars, and biomedical imaging devices.
A multiscale discrete velocity method for diatomic molecular gas
Authors: Zhang Qingdian , Zhuo Congshan , Mu Junlei , Zhong Chengwen , Liu Sha
Published: July 2023

In the previous study, the multiscale discrete velocity method (MDVM) has been developed for monatomic gas with particle translational motion only. Unlike the unified gas-kinetic scheme (UGKS) and discrete unified gas-kinetic scheme, which are the typical representative of multiscale kinetic methods, MDVM achieves multiscale property by mixing the solution of macroscopic control equations and the Boltzmann equation, without the need to calculate complex interface flux. Therefore, MDVM has a higher computational efficiency. To broaden the application scope of MDVM, the Rykov model, which elucidates the exchange of energy between molecular translational and rotational energies, is introduced into MDVM in this paper. Numerical simulations are conducted for various cases, including one-dimensional shock tube, one-dimensional nitrogen shock structure, two-dimensional lid-driven cavity flow, and two-dimensional hypersonic flows around a flat plate and a blunt circular cylinder. The present results agree well with those from the diatomic UGKS method, demonstrating the developed diatomic MDVM can simulate multi-scale, strongly non-equilibrium, diatomic molecular gas flow while exhibiting certain efficiency improvements compared to the diatomic UGKS.
Study on the morphology of liquid–gas interface inside inertial confinement fusion target under the condition of temperature gradient based on Young–Laplace equation
Authors: Wu Kewei , Yao Yina , Zhang Hui
Published: July 2023

This study investigates the morphology of the liquid–gas interface inside inertial confinement fusion targets with temperature gradients from the perspective of force balance. The effects of contact angle, liquid volume, temperature gradient, and target size on the interface morphology are discussed. The filling of the fuel and the preparation of the ice layer inside the target are carried out near the deuterium–deuterium triple point at 18.71 K, accompanied by temperature gradient distributions of different magnitudes. The morphology of the liquid–gas interface has a significant impact on the subsequent laser experiments. The differential equation for calculating the morphology of the liquid–gas interface under non-uniform temperature field is derived based on the Young–Laplace equation. In order to verify the accuracy and applicability of the model as well as to provide guidance for practical applications such as process optimization, experimental data within a temperature gradient range of 0.69–1.38 K/cm during the fuel filling process were selected. Image processing techniques, including denoising and edge detection, were applied to the experimental images. The obtained structured data were compared with the numerical solutions of the equation for the liquid–gas interface morphology. The accuracy of the equation was verified by the results. Based on this, the morphology of the liquid–gas interface of deuterium–deuterium inside targets under different experimental conditions was calculated. It was found that a smaller target radius, higher filling temperature, smaller contact angle, and larger temperature gradient are more conducive to subsequent experiments.
Inertial Alfvén waves with polarization force in a dusty plasma
Authors: Xia Chen , Chen Hui , Chen Xiao Chang , Liu San Qiu
Published: July 2023

The properties of dust inertial Alfvén waves (DIAWs) in a dusty plasma with the effects of polarization force are investigated. First, the dispersion equation is obtained from the fluid equations by considering the polarization force. Then, the energy balance equation is deduced by applying the Sagdeev pseudopotential method. It is shown that the polarization force affects the characteristics of DIAWs as well as the pseudopotential significantly. In addition, the existence of the polarization force changes the width of DIAWs. The present results may be helpful in further understanding the effect of polarization forces on the formation of linear and nonlinear structures of Alfvén waves in the laboratory plasma, astrophysical dusty plasma systems, planetary ring systems, cometary tails, etc.
Strategies to enhance polycrystal SnSe thermoelectrics: Structure control offers a novel direction
Authors: Wang Yuping , Qin Bingchao , Zhao Li-Dong
Published: July 2023

Thermoelectric materials can directly convert between thermal energy and electrical energy, and their efficiency is determined by the average dimensionless figure of merit ZT. The crystal SnSe has been discovered with unique transport features and ultra-high ZT values. Considering the high production cost, long processing time, and poor mechanical properties of crystal SnSe, it is important to achieve mass production and commercial applications in polycrystal SnSe with good processability and low cost. This perspective summarizes the strategies to improve the thermoelectric properties of polycrystal SnSe, including composition control to tune the carrier concentration and modify the band structure, and process control to texture the grains and remove oxides, which all mainly focused on enhancing the peak ZT values of polycrystal SnSe. Recently, a novel structure control strategy was implemented to modulate the crystal structure of SnSe. By alloying proper ternary compounds, the cubic-structure polycrystal SnSe was obtained with completely different thermoelectric transports and high-ranged overall ZT values. This structure control strategy offers an effective way to enhance the wide-range thermoelectric performance of polycrystal SnSe and provides a new research idea for the development of highly efficient thermoelectric materials, especially for those with low-dimensional structures.
Visualizing the activation of encephalitogenic T cells in the ileal lamina propria by in vivo two-photon imaging
Authors: Bauer Isabel J. , Fang Ping , Lämmle Katrin F. , Tyystjärvi Sofia , Alterauge Dominik , Baumjohann Dirk , Yoon Hongsup , Korn Thomas , Wekerle Hartmut , Kawakami Naoto
Published: July 2023

Autoreactive encephalitogenic T cells exist in the healthy immune repertoire but need a trigger to induce CNS inflammation. The underlying mechanisms remain elusive, whereby microbiota were shown to be involved in the manifestation of CNS autoimmunity. Here, we used intravital imaging to explore how microbiota affect the T cells as trigger of CNS inflammation. Encephalitogenic CD4
+
T cells transduced with the calcium-sensing protein Twitch-2B showed calcium signaling with higher frequency than polyclonal T cells in the small intestinal lamina propria (LP) but not in Peyer’s patches. Interestingly, nonencephalitogenic T cells specific for OVA and LCMV also showed calcium signaling in the LP, indicating a general stimulating effect of microbiota. The observed calcium signaling was microbiota and MHC class II dependent as it was significantly reduced in germfree animals and after administration of anti-MHC class II antibody, respectively. As a consequence of T cell stimulation in the small intestine, the encephalitogenic T cells start expressing Th17-axis genes. Finally, we show the migration of CD4
+
T cells from the small intestine into the CNS. In summary, our direct in vivo visualization revealed that microbiota induced T cell activation in the LP, which directed T cells to adopt a Th17-like phenotype as a trigger of CNS inflammation.
Prostaglandin E
2
activates melanin-concentrating hormone neurons to drive diet-induced obesity
Authors: Fang Lisa Z. , Linehan Victoria , Licursi Maria , Alberto Christian O. , Power Jacob L. , Parsons Matthew P. , Hirasawa Michiru
Published: July 2023

Hypothalamic inflammation reduces appetite and body weight during inflammatory diseases, while promoting weight gain when induced by high-fat diet (HFD). How hypothalamic inflammation can induce opposite energy balance outcomes remains unclear. We found that prostaglandin E
2
(PGE
2
), a key hypothalamic inflammatory mediator of sickness, also mediates diet-induced obesity (DIO) by activating appetite-promoting melanin-concentrating hormone (MCH) neurons in the hypothalamus in rats and mice. The effect of PGE
2
on MCH neurons is excitatory at low concentrations while inhibitory at high concentrations, indicating that these neurons can bidirectionally respond to varying levels of inflammation. During prolonged HFD, endogenous PGE
2
depolarizes MCH neurons through an EP2 receptor-mediated inhibition of the electrogenic Na
+
/K
+
-ATPase. Disrupting this mechanism by genetic deletion of EP2 receptors on MCH neurons is protective against DIO and liver steatosis in male and female mice. Thus, an inflammatory mediator can directly stimulate appetite-promoting neurons to exacerbate DIO and fatty liver.
A bacterial-like Pictet–Spenglerase drives the evolution of fungi to produce β-carboline glycosides together with separate genes
Authors: Li Xin-Lin , Sun Yanlei , Yin Ying , Zhan Shuai , Wang Chengshu
Published: July 2023

Diverse β-carboline (βC) alkaloids are produced by microbes, plants, and animals with myriad bioactivities and drug potentials. However, the biosynthetic mechanism of βCs remains largely elusive, especially regarding the hydroxyl and glucosyl modifications of βCs. Here, we report the presence of the bacterial-like Pictet–Spenglerase gene
Fcs1
in the entomopathogenic
Beauveria
fungi that can catalyze the biosynthesis of the βC skeleton. The overexpression of
Fcs1
in
Beauveria bassiana
led to the identification of six βC methyl glycosides, termed bassicarbosides (BCSs) A–F. We verified that the cytochrome P450 (CYP) genes adjacent to
Fcs1
cannot oxidize βCs. Alternatively, the separated CYP684B2 family gene
Fcs2
was identified to catalyze βC hydroxylation together with its cofactor gene
Fcs3
. The functional homologue of
Fcs2
is only present in the
Fcs1-
containing fungi and highly similar to the
Fcs1-
connected yet nonfunctional CYP. Both evolved quicker than those from fungi without
Fcs1
homologues. Finally, the paired methyl/glucosyl transferase genes were verified to mediate the production of BCSs from hydroxy-βCs. All these functionally verified genes are located on different chromosomes of
Beauveria
, which is in contrast to the typical content-clustered feature of fungal biosynthetic gene clusters (BGCs). We also found that the production of BCSs selectively contributed to fungal infection of different insect species. Our findings shed light on the biosynthetic mechanism of βC glycosides, including the identification of a βC hydroxylase. The results of this study also propose an evolving process of fungal BGC formation following the horizontal transfer of a bacterial gene to fungi.
H3N2 influenza A virus gradually adapts to human-type receptor binding and entry specificity after the start of the 1968 pandemic
Authors: Liu Mengying , Bakker A. Sophie , Narimatsu Yoshiki , van Kuppeveld Frank J. M. , Clausen Henrik , de Haan Cornelis A. M. , de Vries Erik
Published: July 2023

To become established upon zoonotic transfer, influenza A viruses (IAV) need to switch binding from “avian-type” α2-3-linked sialic acid receptors (2-3Sia) to “human-type” Siaα2-6-linked sialic acid receptors (2-6Sia). For the 1968 H3N2 pandemic virus, this was accomplished by two canonical amino acid substitutions in its hemagglutinin (HA) although a full specificity shift had not occurred. The receptor repertoire on epithelial cells is highly diverse and simultaneous interaction of a virus particle with a range of low- to very low-affinity receptors results in tight heteromultivalent binding. How this range of affinities determines binding selectivity and virus motility remains largely unknown as the analysis of low-affinity monovalent HA–receptor interactions is technically challenging. Here, a biolayer interferometry assay enabled a comprehensive analysis of receptor-binding kinetics evolution upon host-switching. Virus-binding kinetics of H3N2 virus isolates slowly evolved from 1968 to 1979 from mixed 2-3/2-6Sia specificity to high 2-6Sia specificity, surprisingly followed by a decline in selectivity after 1992. By using genetically tuned HEK293 cells, presenting either a simplified 2-3Sia- or 2-6Sia-specific receptor repertoire, receptor-specific binding was shown to correlate strongly with receptor-specific entry. In conclusion, the slow and continuous evolution of entry and receptor-binding specificity of seasonal H3N2 viruses contrasts with the paradigm that human IAVs need to rapidly acquire and maintain a high specificity for 2-6Sia. Analysis of the kinetic parameters of receptor binding provides a basis for understanding virus-binding specificity, motility, and HA/neuraminidase balance at the molecular level.
Designing Zr12O12 nanocage for the delivery of anticancer drugs: a theoretical study
Authors: Cui Yao-Fei , Zhang Li , Wang Wen-Lu , Yang Jian-Feng , Chen Jing-Hua , Sun Wei-Ming
Published: July 2023

A novel superatom-assembled Zr12O12 nanocage has been theoretically designed and characterized to investigate its potential application as a novel delivery carrier for 5-fluorouracil (5-Fu), mercaptopurine (MP), and thioguanine (TG) via density functional theory calculations in this work. The designed Zr12O12 nanocage possesses high stability in view of its large binding energy (E
b), atomic cohesion energy (E
col), and highest occupied molecular orbital-lowest unoccupied molecular orbital gap. Our results reveal that Zr12O12 tends to bind with 5-Fu via a single Zr–O bond and combine with MP and TG through multidentate chelate modes with the adsorption energies of −22.27 to −55.19 kcal mol−1. The Wiberg bond index, atoms in molecules theory, and localized molecular orbitals analyses demonstrate that all the newly formed linkage bonds between Zr12O12 and drugs are polar covalent bonds. In particular, among these studied drugs, the recovery time for the near-infrared light-triggered release of TG drug from Zr12O12 surface is the shortest, indicating that Zr12O12 can serve as an excellent candidate for the delivery of TG. This study not only offers a new member to enrich the inorganic nanocage family but also provides a potential carrier for the delivery of anticancer drugs.
Electronic and optical properties of the hydrogen boride sheet from the many-body perturbation theory
Authors: Thi Ta Luong , Morikawa Yoshitada , Hamada Ikutaro
Published: July 2023

We study the electronic and optical properties of the hydrogen boride sheet by using the many-body perturbation theory with the perturbative GW (

G
0

W
0

) approximation. It was found that the hydrogen boride sheet shows a semimetallic electronic structure, supporting the previous theoretical study based on the semilocal density functional theory calculations. It was also found that the optical spectrum calculated based on the quasiparticle energies agrees well with the experiments. This work suggests that

G
0

W
0

approximation may be useful for predicting precise electronic and optical properties of the hydrogen boride sheet and its derivatives.
Rashba spin-splitting in Janus SnXY/WXY (X, Y = S, Se, Te; X ≠ Y) heterostructures
Authors: Bhat Bhagyashri Devaru
Published: July 2023

Janus transition metal dichalcogenide monolayers have shown a lack of mirror symmetry perpendicular to the 2D plane. The breaking of out-of-plane symmetry, along with the spin–orbit coupling, induces Rashba spin-splitting (RSS) in these materials. In this work, RSS in Janus tin dichalcogenide monolayers are studied. In addition, the heterostructures (HSs) of Janus SnXY and WXY (X, Y = S, Se, Te; X ≠ Y) monolayers are discussed. A RSS energy of about 43 meV, more significant than the room temperature energy, is observed in the Janus SnSSe/WSSe HS. The consequences of vertical strain on the semiconducting HS are examined. Compressive vertical strain enhances and tensile strain reduces, the spin-splitting. For the compressive strain of 10.4%, Janus SnSSe/WSSe HS remains semiconductor with only Rashba bands surrounding near the Fermi level. Enhanced Rashba parameter of about 0.96 eV Å and splitting energy of about 72 meV are observed. These findings confirm that Janus SnSSe/WSSe HS is a productive Rashba material for spintronic device applications.
Application of equivalent source intensity density interpolation in near-field acoustic holography
Authors: He Huihui , Gao Yuan , Yang Boquan , Shi Shengguo
Published: July 2023

The spatial resolution of near-field acoustic holography based on the equivalent source method (ESM) is closely related to the number of measurement points, the higher the number of measurement points, the higher the resolution. However, the number of measurement points in the actual measurement cannot be increased infinitely. To solve the contradiction between the resolution and the number of measurement points, this paper proposes an equivalent source density interpolation method (ESDIM). First, the equivalent source intensity is obtained using the sound pressure measured by the array element and the Green function, and the equivalent source intensity density is obtained based on the equivalent source intensity and grid area. Second, the Hermite interpolation function was used to obtain the interpolated equivalent source intensity density. However, as the number of interpolated grids increased, the resolution, computation, and running time of ESDIM increased, and the number of subdivided grids per unit grid was 9–25 in this study. Finally, the sound field was reconstructed based on the obtained interpolated equivalent source intensity and Green transfer function, and the reconstruction accuracies of ESDIM and ESM were compared and analyzed. The simulation and experimental data processing results showed that the resolution of the equivalent source intensity density interpolation method was higher than that of the ESM.
pH sensor using aniline blue and functionalized nylon for monitoring the final stage of concrete carbonation
Authors: Jeong Hoseong , Jung Byung Jun , Kim Jae Hyun , Seo Soo-Yeon , Yun Hyun-do , Kim Kang Su
Published: July 2023

The construction industry is one of the most significant contributors to global warming, with 5% of the world’s CO2 emissions coming from the manufacturing process of cement. Therefore, to slow the rate of global warming, efforts are needed to increase the lifespan of infrastructure via structural health monitoring and timely repair. Carbonation is often cited as a significant cause of the deterioration of concrete structures and is measured using a destructive testing in the current structural code. However, since this method is time-consuming, costly, and labor-intensive, the development of pH sensors has been required for monitoring carbonation. Most pH sensors developed so far were manufactured using a physical entrapment method, so they are vulnerable to leaching and cannot guarantee long-term durability. A few pH sensors ensuring durability through covalent immobilization have also been proposed, but they pose limitations since most of them can only monitor the early stage of carbonation. Therefore, this study sought to develop a pH sensor that can be used to measure the final stage of carbonation. The sensor was manufactured via functionalization of nylon using formaldehyde and chloroacetyl chloride and then covalent bonding with aniline blue. The sensor showed a significant color change in the pH ranging from 5 to 10 and exhibited sufficient response within 30 min and reversibility. In addition, the sensor was stable even in high pH environments such as concrete, and its applicability was verified inside the concrete.
Perovskite single crystals: physical properties and optoelectronic applications
Authors: Li Chen , Sun Haoxuan , Gan Shan , Dou Da , Li Liang
Published: July 2023

Single crystal is the most advantageous of the crystalline states of halide perovskites. It displays better optical and electrical capabilities than polycrystalline films and microcrystals due to their inherent structural advantages, such as free grain boundaries, long-range ordered structure, and high orientation. Single-crystal perovskite materials can theoretically enable optoelectronic devices with higher performance and stronger stability. In this review, the intrinsic physical properties of perovskite single crystals are analyzed. The most recent advances in single-crystal optoelectronic devices are reviewed, and the design principles of the devices under different application conditions are revealed. It provides potential solutions for remaining challenges, and it is expected to accelerate the development of perovskite based optoelectronic devices.
New Horizons in cellular senescence for clinicians
Authors: Witham Miles D , Granic Antoneta , Miwa Satomi , Passos Joao F , Richardson Gavin D , Sayer Avan A
Published: July 2023

Cellular senescence has emerged as a fundamental biological mechanism underpinning the ageing process and has been implicated in the pathogenesis of an increasing number of age-related conditions. Cellular senescence is a cell fate originally defined as an irreversible loss of replicative potential although it is now clear that it can be induced by a variety of mechanisms independent of replication and telomere attrition. The drivers include a persistent DNA damage response causing multiple alterations in cellular function. Senescent cells secrete a range of mediators that drive chronic inflammation and can convert other cells to the senescent state—the senescence-associated secretory phenotype. Much research to date has been conducted in animal models, but it is now clear that senescent cells accompany ageing in humans and their presence is an important driver of disease across systems. Proof-of-concept work suggests that preventing or reversing senescence may be a viable strategy to counteract human ageing and age-related disease. Possible interventions include exercise, nutrition and senolytics/senostatic drugs although there are a number of potential limitations to the use of senotherapeutics. These interventions are generally tested for single-organ conditions, but the real power of this approach is the potential to tackle multiple age-related conditions. The litmus test for this exciting new class of therapies, however, will be whether they can improve healthy life expectancy rather than merely extending lifespan. The outcomes measured in clinical studies need to reflect these aims if senotherapeutics are to gain the trust of clinicians, patients and the public.
DeepTraSynergy: drug combinations using multimodal deep learning with transformers
Authors: Rafiei Fatemeh , Zeraati Hojjat , Abbasi Karim , Ghasemi Jahan B , Parsaeian Mahboubeh , Masoudi-Nejad Ali
Published: July 2023

Motivation

Screening bioactive compounds in cancer cell lines receive more attention. Multidisciplinary drugs or drug combinations have a more effective role in treatments and selectively inhibit the growth of cancer cells.

Results

Hence, we propose a new deep learning-based approach for drug combination synergy prediction called DeepTraSynergy. Our proposed approach utilizes multimodal input including drug–target interaction, protein–protein interaction, and cell–target interaction to predict drug combination synergy. To learn the feature representation of drugs, we have utilized transformers. It is worth noting that our approach is a multitask approach that predicts three outputs including the drug–target interaction, its toxic effect, and drug combination synergy. In our approach, drug combination synergy is the main task and the two other ones are the auxiliary tasks that help the approach to learn a better model. In the proposed approach three loss functions are defined: synergy loss, toxic loss, and drug–protein interaction loss. The last two loss functions are designed as auxiliary losses to help learn a better solution. DeepTraSynergy outperforms the classic and state-of-the-art models in predicting synergistic drug combinations on the two latest drug combination datasets. The DeepTraSynergy algorithm achieves accuracy values of 0.7715 and 0.8052 (an improvement over other approaches) on the DrugCombDB and Oncology-Screen datasets, respectively. Also, we evaluate the contribution of each component of DeepTraSynergy to show its effectiveness in the proposed method. The introduction of the relation between proteins (PPI networks) and drug–protein interaction significantly improves the prediction of synergistic drug combinations.

Availability and implementation

The source code and data are available at https://github.com/fatemeh-rafiei/DeepTraSynergy.
Rescuing women from the brinks of whiteness: Carceral restoration in a human trafficking court
Authors: Singh Rashmee
Published: July 2023

Research on gender-specific penal reform programs critique their failure to prioritize the socio-economic recovery of criminalized women. This paper draws on these insights to examine the Women’s Refuge Court (WRC), a human trafficking court for adult women criminalized for prostitution and drug offences in Ohio. Using ethnographic research, I illustrate the WRC’s rejection of bootstrapping and emphasis on material resourcing as a penal reform strategy. I argue that the WRC’s prioritization of socio-economic recovery derives from fears over the status decline of the impoverished white women who predominate as defendants. Court officials rely on evangelical Christian imaginings of prostitution as ‘modern day slavery’ to frame participants as ‘trafficking victims’. I identify the WRC’s response as a racially specific form of gender responsive programming called carceral restoration.
SCN1A-deficient excitatory neuronal networks display mutation-specific phenotypes
Authors: van Hugte Eline J H , Lewerissa Elly I , Wu Ka Man , Scheefhals Nicky , Parodi Giulia , van Voorst Torben W , Puvogel Sofia , Kogo Naoki , Keller Jason M , Frega Monica , Schubert Dirk , Schelhaas Helenius J , Verhoeven Judith , Majoie Marian , van Bokhoven Hans , Nadif Kasri Nael
Published: July 2023

Dravet syndrome is a severe epileptic encephalopathy, characterized by (febrile) seizures, behavioural problems and developmental delay. Eighty per cent of patients with Dravet syndrome have a mutation in SCN1A, encoding Nav1.1. Milder clinical phenotypes, such as GEFS+ (generalized epilepsy with febrile seizures plus), can also arise from SCN1A mutations. Predicting the clinical phenotypic outcome based on the type of mutation remains challenging, even when the same mutation is inherited within one family. This clinical and genetic heterogeneity adds to the difficulties of predicting disease progression and tailoring the prescription of anti-seizure medication. Understanding the neuropathology of different SCN1A mutations may help to predict the expected clinical phenotypes and inform the selection of best-fit treatments. Initially, the loss of Na+-current in inhibitory neurons was recognized specifically to result in disinhibition and consequently seizure generation. However, the extent to which excitatory neurons contribute to the pathophysiology is currently debated and might depend on the patient clinical phenotype or the specific SCN1A mutation.

To examine the genotype-phenotype correlations of SCN1A mutations in relation to excitatory neurons, we investigated a panel of patient-derived excitatory neuronal networks differentiated on multi-electrode arrays. We included patients with different clinical phenotypes, harbouring various SCN1A mutations, along with a family in which the same mutation led to febrile seizures, GEFS+ or Dravet syndrome.

We hitherto describe a previously unidentified functional excitatory neuronal network phenotype in the context of epilepsy, which corresponds to seizurogenic network prediction patterns elicited by proconvulsive compounds. We found that excitatory neuronal networks were affected differently, depending on the type of SCN1A mutation, but did not segregate according to clinical severity. Specifically, loss-of-function mutations could be distinguished from missense mutations, and mutations in the pore domain could be distinguished from mutations in the voltage sensing domain. Furthermore, all patients showed aggravated neuronal network responses at febrile temperatures compared with controls. Finally, retrospective drug screening revealed that anti-seizure medication affected GEFS+ patient- but not Dravet patient-derived neuronal networks in a patient-specific and clinically relevant manner.

In conclusion, our results indicate a mutation-specific excitatory neuronal network phenotype, which recapitulates the foremost clinically relevant features, providing future opportunities for precision therapies.