bluuebunny/crossref_metadata_2025 huggingface dataset:
Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline
Authors: Silfies Myles C. , Mehmood Arshad , Kowzan Grzegorz , Hohenstein Edward G. , Levine Benjamin G. , Allison Thomas K.
Published: September 2023

Salicylideneaniline (SA) is an archetypal system for excited-state intramolecular proton transfer (ESIPT) in non-planar systems. Multiple channels for relaxation involving both the keto and enol forms have been proposed after excitation to S1 with near-UV light. Here, we present transient absorption measurements of hot gas-phase SA, jet-cooled SA, and SA in Ar clusters using cavity-enhanced transient absorption spectroscopy (CE-TAS). Assignment of the spectra is aided by simulated TAS spectra, computed by applying time-dependent complete active space configuration interaction (TD-CASCI) to structures drawn from nonadiabatic molecular dynamics simulations. We find prompt ESIPT in all conditions followed by the rapid generation of the trans keto metastable photochrome state and fluorescent keto state in parallel. Increasing the internal energy increases the photochrome yield and decreases the fluorescent yield and fluorescent state lifetime observed in TAS. In Ar clusters, internal conversion of SA is severely hindered, but the photochrome yield is unchanged. Taken together, these results are consistent with the photochrome being produced via the vibrationally excited keto population after ESIPT.
Ab initio potential energy surfaces for the O2–O2 system and derived thermophysical properties
Authors: Hellmann Robert
Published: September 2023

New intermolecular potential energy surfaces (PESs) for the quintet, triplet, and singlet states of two rigid oxygen (O2) molecules in their triplet ground electronic states were developed. Quintet interaction energies were obtained for 896 O2–O2 configurations by supermolecular coupled cluster (CC) calculations at levels up to CC with single, double, triple, and perturbative quadruple excitations [CCSDT(Q)] with unrestricted Hartree–Fock (UHF) reference wave functions. Corrections for scalar relativistic effects were calculated as well. Triplet interaction energies were obtained by combining the quintet interaction energies with accurate estimates for the differences between the quintet and triplet energies obtained at the UHF-CCSD(T) level of theory. Here, we exploited the fact that the triplet state is almost identical to the readily accessible “broken-symmetry” state, as shown by Valentin-Rodríguez et al. [J. Chem. Phys. 152, 184304 (2020)]. The singlet interaction energies were estimated from the quintet and triplet interaction energies by employing the Heisenberg Hamiltonian description of the spin splittings. The three PESs are represented analytically by site–site models with five sites per molecule and anisotropic site–site interactions. To validate the PESs, we calculated at temperatures from 55 to 2000 K the second virial coefficient using statistical thermodynamics and the shear viscosity, thermal conductivity, and self-diffusion coefficient in the dilute gas phase using the kinetic theory of molecular gases. The calculated property values are in excellent agreement with the most accurate experimental data from the literature. Therefore, we also propose new reference correlations for the investigated properties based solely on the calculated values.
Assessing low Reynolds number airfoil performance in microburst environments for micro/unmanned aerial vehicles: A numerical study
Authors: Somashekar V. , Immanuel Selwynraj A. , Hariprasad V. , Hiremath Mahantayya K.
Published: September 2023

This study aims to investigate the impact of microbursts, which are a common meteorological phenomenon, on aircraft performance. A multiphase computational fluid dynamics model has been developed to simulate the microburst-generated downdraft environment over an airfoil. The simulations were conducted at a 12° angle of attack for takeoff conditions with a Reynolds number of 2×105. The lift and drag coefficients were compared to experimental results and exhibited a strong correlation. Additionally, this study examined the volume of fluid and the coefficient of pressure distribution. It also examined the boundary-layer velocity profiles at five different chord positions, the location of rivulet formation on the upper surface of the airfoil, and water film height. The results revealed a maximum variation of 72.18% and 16.53% in lift and drag coefficients, respectively, between the numerical and experimental results. These findings provide valuable insight into the effects of microbursts on aircraft performance and have implications for the aviation industry.
Smooth and oscillatory geometric phase corrections for driven spins
Authors: Berry M V
Published: September 2023

For a quantum spin driven cyclically by a slowly-rotated magnetic field, geometric phases are well understood. If the cycle takes a long time

T
,

the leading-order (dynamical) phase is proportional to

T

and the geometric phase is the contribution independent of

T
.

The dynamical and geometric phases are the first two terms of a series in slowness

1
/
T
.

Here it is shown with an exactly solvable example that the corrections are of two types: smooth, proportional to powers of slowness, and oscillatory: essential singularities in

1
/
T
,

in the form of trigonometric functions of

T

divided by powers of

T
.

The calculations are elementary and therefore suitable for presentation in graduate quantum theory courses.
An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten
Authors: Mason Daniel R , Nguyen-Manh Duc , Lindblad Victor W , Granberg Fredric G , Lavrentiev Mikhail Yu
Published: September 2023

We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small defect clusters, and to the interaction energy between hydrogen isotopes and typical irradiation-induced defects in tungsten. We conclude that the energy ordering of defects changes with the ratio of H atoms to point defects, indicating that this potential is suitable for exploring mechanisms of trap mutation, including vacancy loop to plate-like void transformations.
Photoelectric performance of InSe vdW semi-floating gate p–n junction transistor
Authors: Wang Jinghui , Wang Yipeng , Feng Guojin , Zeng Zhongming , Ma Tieying
Published: September 2023

Semi-floating gate transistors based on vdW materials are often used in memory and programmable logic applications. In this paper, we propose a semi-floating gate photoelectric p–n junction transistor structure which is stacked by InSe/h-BN/Gr. By modulating gate voltage, InSe can be presented as N-type and P-type respectively on different substrates, and then combined into p–n junction. Moreover, InSe/h-BN/Gr device can be switched freely between N-type resistance and p–n junction. The resistance value of InSe resistor and the photoelectric properties of the p–n junction are also sensitively modulated by laser. Under dark conditions, the rectification ratio of p–n junction can be as high as 107. After laser modulation, the device has a response up to 1.154 × 104 A W−1, a detection rate up to 5.238 × 1012 Jones, an external quantum efficiency of 5.435 × 106%, and a noise equivalent power as low as 1.262 × 10−16 W/Hz1/2. It lays a foundation for the development of high sensitivity and fast response rate tunable photoelectric p–n junction transistor.
Thermodynamic geometry of STU black holes
Authors: Sekhmani Yassine , Gogoi Dhruba Jyoti , Baouahi Mourad , Dahiri Imane
Published: September 2023

This work investigates the phase structure of STU black holes with uniform charges by utilizing the New Thermodynamic Geometry (NTG) approach. The study explores the intriguing relationship between heat capacity phase transitions and curvature singularities, employing the NTG formalism. The analysis encompasses an examination of phase transitions along the T − S and Q − Φ planes, a study of critical exponents, and an assessment of black hole stability. The NTG geometry is applied in both the normal and extended phase spaces, revealing valuable insights into the thermodynamic behavior and stability of STU black holes. Meanwhile, a closer examination of NTG geometry shows a positive correlation in the sign between the extrinsic curvature and the heat capacity, which is incompatible with the curvature singularity. Overall, this study contributes to our understanding of the phase transitions and thermodynamic properties of STU black holes, shedding light on the intricate interplay between curvature singularities and the stability of black holes in diverse thermodynamic scenarios.
Investigation of the effects of Cu layer thickness and annealing temperature under air atmosphere on the properties of Co/Cu multilayer films
Authors: Karpuz Ali , Köçkar Hakan , Kaplan Nadir
Published: September 2023

In this study, the suitability of Co/Cu multilayer films with different physical conditions (varying thickness values and systematic annealing processes) in magnetic technology applications is discussed. Co/Cu films were deposited by the sputtering technique. The effects of different thicknesses of non-magnetic (Cu) layers and annealing temperature on magneto-structural properties were investigated. Different thicknesses of Cu layers were determined as 34 nm, 10 nm, 4 nm. Additionally, two annealed situations were considered to investigate the annealing effect. While the first one is exposing the films to 80 °C and 130 °C for 240 s, second one is annealing the films at 180 °C for different exposure times (50 s and 150 s). All films that have different thicknesses of Cu layers crystallized in (111) plane of the face centered cubic (fcc) structure. The intensity of this peak increased with increasing Cu layers thickness. Variation in the thickness of Cu layers has an important effect on the film surface. Saturation magnetization (Ms), coercivity (Hc) and squareness (Mr/Ms, Mr: remanent magnetization) were considerably affected by variation of the Cu content and film surface caused by the change in the thickness of the Cu layers. The film with 4 nm Cu layer thickness has the highest Ms, lowest Hc values and high Mr/Ms ratio. This indicates magnetically high efficient compared to the other films in the same series. The fcc structure continued to exist for the films annealed at 80 °C and 130 °C for 240 s. It was found that the annealing procedure transfigured the film surface and the differences in Ms and Hc values can be mostly attributed to this transfiguration because of the same film content revealed. An increase in Ms value, and a slight decrease in Hc and Mr/Ms values were detected for the annealed film at 130 °C, compared to the film annealed at 80 °C. It was also seen that the film structure was damaged at 180 °C because of excessive heat transfer.
Surface morphology and topography evolution of soda-lime silica glass after 1.0 MeV Si ion bombardment
Authors: Cruz-Garcia C F , Rickards J , Garcia M A , de la Vega L R , Cañetas-Ortega J , Morales-Morales J G , Rodríguez-Fernández L
Published: September 2023

Surface pattern formation on soda-lime silica glass by 1 MeV Si ion irradiation impinging at an angle of 70° with respect to the surface normal has been studied. Modification of surfaces were analyzed for total ion fluences applied between

1
×

10

17

up to

4
×

10

17

ions/cm2. The surface morphology and topography were studied by scanning electron microscopy (SEM), and atomic force microscopy (AFM). These surface techniques enabled the determination of roughness, characteristic wavelengths, and correlation lengths. In addition, electron dispersive spectroscopy (EDS) scans were applied on the surface topography to study the variation of the Si content on the obtained surface patterns. From the measurement of these variables, linear and non-linear regimes were established. At linear regime, the surface morphology develops from an initial flat surface giving rise to ripples for fluences up to

1.4
×

10

17

ions/cm2. As the ion bombardment continues surface evolve into wrinkles finalizing at cellular-like structures, growing under an anomalous scaling process. The EDS scans indicate the presence of shadowing effects. The morphological changes observed can be explained in terms of a combination of thermal mass diffusion and geometrical factors during ion irradiation, including shadowing and subsequent (secondary) surface erosion effects adapted to few MeV energies.
Simulation of a multi-floor evacuation with the extended social force model in a multi-corridor environment
Authors: Jun Hu , Qi Zhang , Ling Fan , Yifan Liu , Longcheng Yang , Juan Wei
Published: September 2023

For the stagnation problem that easily occurs in the process of simulating multi-floor and multi-staircase evacuation using a traditional social force model, in this paper, it is proposed to improve the social force model by introducing a moth-flame optimization algorithm, thus to establish a new evacuation model. The model firstly integrates the field model into a social force model as the pedestrian self-driving direction. Meanwhile, an objective optimization function of minimum system evacuation time is established based on the evaluation indexes, such as staircase congestion degree and average velocity, and the moth-flame optimization algorithm is improved by introducing dynamic inertia weight and random reverse learning strategy, thus establishing an evacuation optimization method. Finally, a simulation and numerical analysis is carried out for the multi-floor evacuation process using the experimental simulation platform built, which deeply analyzes the key factors influencing the model, gives the change relationships among the parameters such as evacuation time, initial pedestrian velocity, the number of pedestrians and staircase width, and verifies the effectiveness of the model.
Influence of external current and noise on modes of electrical activities and energy of Hindmarsh-Rose model coupled by memristive synapses
Authors: Nando Tezoh Franky Kevin , Adamou Dang Koko , Ekobena Fouda H P
Published: September 2023

The progress of medicine and biological have lengthen life, thus increasing the incidence of degenerative illnesses such as Parkinson, Alzheimer. To help patients suffering from those illnesses, we can use a therapy technique which consists to deliver within a precise region of the central nervous system an electrical signal in order to regulate unnatural impulses. That therapeutic method, since it requires surgical procedure is only needed when medication stops to have effect on the patients. In this work, we study the effects of periodic external current and noise on the modes of electrical activities; Furthermore we estimate the energy of a 2D Hindmarsh-Rose coupled by memristive synapses. Results show that the neuronal network exhibits bursting regime in the presence of periodic external force and noise. Noises make those bursts irregular over time evolution. Concerning the energy analysis, we observe an increase of the energy when the amplitude of the external force increases. Lastly, we show that noise makes the energy of the neuronal network to oscillate with different amplitudes. Large amplitude is observed in the presence of large values of the amplitude of the noise.
Gating and photogalvanic effect tuning the spin transport in single chromium porphyrin from first principles
Authors: Wu Huijie , Liu Xiaojie , Feng Lifeng , Yin Haitao
Published: September 2023

Magnetic molecules are of crucial importance for miniaturizing future spintronic devices. In this work, we investigated the possibility of modulating spin transport in a single chromium porphyrin molecule using the gate voltage and the photogalvanic effect. It was found that, under a certain bias voltage, the gate voltage can effectively regulate the spin filtering effect. Moreover, when the molecule is asymmetrically connected to two gold nanowire electrodes, fully polarized and even pure spin currents can be generated under the irradiation of linearly polarized light. Our findings offer potential pathways for designing single-molecule spintronics and optoelectronic devices.
Deep learning-based prediction of delamination growth in composite structures: bayesian optimization and hyperparameter refinement
Authors: Demircioğlu Ufuk , Bakır Halit
Published: September 2023

In this study, a novel method for detecting the growth of delamination in sandwich structures has been proposed. To this end, we suggested hybridizing the Deep Learning techniques (DL) and Finite Element Method (FEM) for predicting the growth of delamination in this structures. A dataset of simulated delamination growth under different delamination sizes has been produced using the FEM method. Then, a DL model has been trained using this dataset to precisely predict the growth of delamination. This study focused on predicting delamination growth using a tuned and optimized deep learning based regressor. Therefore, to find the ideal set of hyperparameters, the Bayesian optimization algorithm has been used for selecting the best structure and enhancing the regressor performance. Afterward, the model was evaluated and multiple processes were conducted to improve its behavior and solve its stability and overfitting issues. Particularly, an inconsistency between validation loss and training loss has been initially detected in the behaviour of the model, which may indicate overfitting. To tackle this issue, dropout regularization has been added, which improved the consistency between the loss functions but results in less smooth convergence from the expectations. So, in a third study, dropout and L1 regularization has been combined to improve the stability of the model. This combination achieved a consistent and smooth convergence between the validation and training loss functions. The findings highlight the importance of hyperparameter optimization and regularization techniques in improving regression model performance. The study shows the efficiency of Bayesian optimization in hyperparameter tuning and the iterative optimization of a regression model. Furthermore, the outcomes show that the suggested method can identify and predict delamination growth with high accuracy.
CeO2@CuS@PDA-FA as targeted near-infrared PTT/CDT therapeutic agents for cancer cells
Authors: Zhang Jing , Hu Miaomiao , Wen Changchun , Liu Jian , Yu Fang , Long Juan , Lin Xiang-Cheng
Published: September 2023

Single tumor treatment method usually has some defects, which makes it difficult to achieve good therapeutic effect. The ingenious combination of multiple tumor treatment methods on a single nanoplatform to achieve multifunctional treatment can effectively improve the efficiency of treatment. The targeted modification of nanomaterials can augment the precision of nanotherapeutic drugs in tumor treatment. Herein, a multifunctional nanoplatform (CeO2@CuS@PDA-FA) based on cerium dioxide nanoparticles engineered with copper sulfide (CeO2@CuS) has been constructed for synergistic photothermal therapy (PTT) and chemodynamic therapy (CDT). The CeO2@CuS were coated using polydopamine (PDA), and the modification of PDA surface by folic acid, in order to achieve the targeted effect for tumors. The localized hyperthermia induced by PTT can further improve the CDT efficiency of the nanoplatform, leading to a PTT/CDT synergistic effect. The nanoplatform possessed the capability of cancer cell-targeted and achieved better therapeutic efficacy in vitro. This work provided a new strategy for combined multifunctional theranostic platform and shows strong potential in practical applications.
How to estimate carbon footprint when training deep learning models? A guide and review
Authors: Bouza Lucía , Bugeau Aurélie , Lannelongue Loïc
Published: September 2023

Machine learning and deep learning models have become essential in the recent fast development of artificial intelligence in many sectors of the society. It is now widely acknowledge that the development of these models has an environmental cost that has been analyzed in many studies. Several online and software tools have been developed to track energy consumption while training machine learning models. In this paper, we propose a comprehensive introduction and comparison of these tools for AI practitioners wishing to start estimating the environmental impact of their work. We review the specific vocabulary, the technical requirements for each tool. We compare the energy consumption estimated by each tool on two deep neural networks for image processing and on different types of servers. From these experiments, we provide some advice for better choosing the right tool and infrastructure.
Interaction phenomena of electrically coupled cells under local reactant starvation in automotive PEMFC stacks
Authors: Nissen Jens , Schrievers Max , Huber Johannes Frieder , Schwämmlein Jan Nicolas , Henkel Florian , Czarnetzki Walter Theodor , Hölzle Markus
Published: September 2023

The local current density distribution of polymer electrolyte membrane fuel cells (PEMFCs) can be distorted by various error states. Differences in current density distributions (CDDs) of adjacent cells in a stack are equilibrized by in-plane currents within the sandwiched bipolar plates. Degradation stressors such as detrimental differences in local cell voltage and current density maxima can thus be generated. A novel method was therefore developed to intentionally manipulate CDD profiles by integrating local artificial starvation into only one fuel cell in an assembly. This technique is applied to automotive-sized PEMFCs single cells as well as in 20 cell short-stack to analyze such voltage and current redistribution phenomena. A drastic distortion of local cell voltage is only observed for stacks, which is explained by a supplementary simulation. The local voltage distribution of an electrically coupled fuel cell is therefore calculated by combining CDD measurements with a spatially resolved polarization curve model. The capabilities and limits of a multipoint cell voltage monitoring measurement device are discussed on this basis. The inspected correlation between these two independent online measurement techniques allows to localize such error states with considerable accuracy during operation of automotive sized PEMFC stacks.
Machine learning of hidden variables in multiscale fluid simulation
Authors: Joglekar Archis S , Thomas Alexander G R
Published: September 2023

Solving fluid dynamics equations often requires the use of closure relations that account for missing microphysics. For example, when solving equations related to fluid dynamics for systems with a large Reynolds number, sub-grid effects become important and a turbulence closure is required, and in systems with a large Knudsen number, kinetic effects become important and a kinetic closure is required. By adding an equation governing the growth and transport of the quantity requiring the closure relation, it becomes possible to capture microphysics through the introduction of ‘hidden variables’ that are non-local in space and time. The behavior of the ‘hidden variables’ in response to the fluid conditions can be learned from a higher fidelity or ab-initio model that contains all the microphysics. In our study, a partial differential equation simulator that is end-to-end differentiable is used to train judiciously placed neural networks against ground-truth simulations. We show that this method enables an Euler equation based approach to reproduce non-linear, large Knudsen number plasma physics that can otherwise only be modeled using Boltzmann-like equation simulators such as Vlasov or particle-in-cell modeling.
A new room temperature viscoelastic inorganic glass
Authors: Wang Weihua
Published: September 2023

Inorganic glass is a non-crystalline material that lacks of a regular, periodic atomic or molecular structure, and are considered as frozen liquids because of the similarity between their static amorphous structures. The atoms and molecules in the glass can gradually rearrange and realign with time, giving rise to deformation or aging in most glass materials. However, viscoelastic behavior could not be readily observable at room temperature (RT) due to its long time scale. The paper introduce and comment a recent work published in Nature Energy, which discover a new class of viscoelastic inorganic glass with Tg well below RT. The VIGLAS is simply synthesized through adding high content of oxygen into tetrachloroaluminates to replace chlorine. The VIGLAS exhibits characteristics similar to both inorganic ceramics and organic polymers, which are particularly relevant in the realm of battery electrolytes where a balance between ionic conductivity and chemo-mechanical compatibility is crucial.
IMM47, a humanized monoclonal antibody that targets CD24, exhibits exceptional anti-tumor efficacy by blocking the CD24/Siglec-10 interaction and can be used as monotherapy or in combination with anti-PD1 antibodies for cancer immunotherapy
Authors: Li Song , Chen Dianze , Guo Huiqin , Yang Yanan , Liu Dandan , Yang Chunmei , Bai Xing , Zhang Wei , Zhang Li , Zhao Gui , Tu Xiaoping , Peng Liang , Liu Sijin , Song Yongping , Jiang Zhongxing , Zhang Ruliang , Yu Jifeng , Tian Wenzhi
Published: September 2023

This study evaluates the anti-tumor mechanism of IMM47, a humanized anti-CD24 mAb. Biolayer interferometry, ELISA and flow cytometry methods were used to measure the IMM47 binding, affinity, ADCC, ADCP, ADCT and CDC activities. In vivo therapeutical efficacy was measured in transplanted mouse models. IMM47 significantly binds granulocytes but not human erythrocytes and blocks CD24’s ability to bind to Siglec-10. IMM47 has strong ADCC, ADCT and ADCP activity against REH cells. IMM47’s in vivo pharmacodynamics showed that IMM47 has strong anti-tumor effects in human siglec-10 transgenic mouse models with a memory immune response. IMM47 also has powerful synergistic therapeutic efficacy when combined with Tislelizumab, Opdivo and Keytruda, by blocking CD24/Siglec-10 interaction through macrophage antigen presentation with strong ADCC, ADCP, ADCT and CDC activities and with a safe profile. IMM47 binding to CD24 is independent of N-glycosylation modification of the extracellular domain.
Survival and critical care use among people with dementia in a large English cohort
Authors: Yorganci Emel , Sleeman Katherine E , Sampson Elizabeth L , Stewart Robert ,   The EMBED-Care Programme, Sampson Elizabeth L , Evans Catherine J , Sleeman Katherine E , Kupeli Nuriye , Moore Kirsten J , Davies Nathan , Ellis-Smith Clare , Ward Jane , Gola Anna , Candy Bridget , Omar Rumana Z , Warren Jason D , Anderson Janet E , Harding Richard , Stewart Robert , Mead Simon
Published: September 2023

Background

Admitting people with dementia to critical care units may not always lead to a clear survival benefit. Critical care admissions of people with dementia vary across countries. Little is known about the use and trends of critical care admissions of people with dementia in England.

Objective

To investigate critical care use and survival among people with dementia in a large London catchment area.

Methods

A retrospective cohort study using data from dementia assessment services in south London, UK (2007–20) linked with national hospitalisation data to ascertain critical care admissions. Outcomes included age–sex-standardised critical care use and 1-year post-critical care admission survival by dementia severity (binary: mild versus moderate/severe). We used logistic regression and Kaplan–Meier survival plots for investigating 1-year survival following a critical care admission and linear regressions for time trends.

Results

Of 19,787 people diagnosed with dementia, 726 (3.7%) had ≥1 critical care admission at any time after receiving their dementia diagnosis. The overall 1-year survival of people with dementia, who had a CCA, was 47.5% (n = 345). Dementia severity was not associated with 1-year survival following a critical care admission (mild dementia versus moderate–severe dementia odds of 1-year mortality OR: 0.90, 95% CI [0.66–1.22]). Over the 12-year period from 2008 to 2019, overall critical care use decreased (β = −0.05; 95% CI = −0.01, −0.0003; P = 0.03), while critical care admissions occurring during the last year of life increased (β = 0.11, 95% CI = 0.01, 0.20, P = 0.03).

Conclusions

In this cohort, while critical care use among people with dementia declined overall, its use increased among those in their last year of life. Survival remains comparable to that observed in general older populations.
Biological evaluation of a phosphate ester prodrug of 10-methyl-aplog-1, a simplified analog of aplysiatoxin, as a possible latency-reversing agent for HIV reactivation
Authors: Maki Jumpei , Hanaki Yusuke , Yanagita Ryo C , Kikumori Masayuki , Kovba Anastasiia , Washizaki Ayaka , Tsukano Chihiro , Akari Hirofumi , Irie Kazuhiro
Published: September 2023

10-Methyl-aplog-1 (10MA-1), a simplified analog of aplysiatoxin, exhibits a high binding affinity for protein kinase C (PKC) isozymes with minimal tumor-promoting and pro-inflammatory activities. A recent study suggests that 10MA-1 could reactivate latent human immunodeficiency virus (HIV) in vitro for HIV eradication strategy. However, further in vivo studies were abandoned by a dose limit caused by the minimal water solubility of 10MA-1. To overcome this problem, we synthesized a phosphate ester of 10MA-1, 18-O-phospho-10-methyl-aplog-1 (phos-10MA-1), to improve water solubility for in vivo studies. The solubility, PKC binding affinity, and biological activity of phos-10MA-1 were examined in vitro, and the biological activity was comparable with 10MA-1. The pharmacokinetic studies in vivo were also examined, which suggest that further optimization for improving metabolic stability is required in the future.
Enantioselective synthesis of the aglycone of burnettramic acid A
Authors: Kuji Kohei , Kawamoto Misaki , Enomoto Masaru , Kuwahara Shigefumi , Meguro Yasuhiro
Published: September 2023

Enantioselective total synthesis of the aglycone of burnettramic acid A, an antifungal pyrrolizidinedione with a terminally mannosylated long acyl chain produced by Aspergillus fungi, has been achieved from a known carboxylic acid by a 14-step sequence. The key steps include 2 types of asymmetric alkylation, coupling of an acetylide intermediate with (S)-epichlorohydrin to provide an acetylenic epoxide in 1 pot, and the Birch reduction to effect desulfonylation, semi-reduction of triple bond, and debenzylation in a concurrent manner. Good agreement of the synthetic aglycone with naturally occurring one in 1H and 13C nuclear magnetic resonance (NMR) spectra, coupled with previously reported unambiguous stereochemical assignment of the sugar moiety, has confirmed the structure of burnettramic acid A.
ePlatypus: an ecosystem for computational analysis of immunogenomics data
Authors: Cotet Tudor-Stefan , Agrafiotis Andreas , Kreiner Victor , Kuhn Raphael , Shlesinger Danielle , Manero-Carranza Marcos , Khodaverdi Keywan , Kladis Evgenios , Desideri Perea Aurora , Maassen-Veeters Dylan , Glänzer Wiona , Massery Solène , Guerci Lorenzo , Hong Kai-Lin , Han Jiami , Stiklioraitis Kostas , D’Arcy Vittoria Martinolli , Dizerens Raphael , Kilchenmann Samuel , Stalder Lucas , Nissen Leon , Vogelsanger Basil , Anzböck Stine , Laslo Daria , Bakker Sophie , Kondorosy Melinda , Venerito Marco , Sanz García Alejandro , Feller Isabelle , Oxenius Annette , Reddy Sai T , Yermanos Alexander
Published: September 2023

Motivation

The maturation of systems immunology methodologies requires novel and transparent computational frameworks capable of integrating diverse data modalities in a reproducible manner.

Results

Here, we present the ePlatypus computational immunology ecosystem for immunogenomics data analysis, with a focus on adaptive immune repertoires and single-cell sequencing. ePlatypus is an open-source web-based platform and provides programming tutorials and an integrative database that helps elucidate signatures of B and T cell clonal selection. Furthermore, the ecosystem links novel and established bioinformatics pipelines relevant for single-cell immune repertoires and other aspects of computational immunology such as predicting ligand–receptor interactions, structural modeling, simulations, machine learning, graph theory, pseudotime, spatial transcriptomics, and phylogenetics. The ePlatypus ecosystem helps extract deeper insight in computational immunology and immunogenomics and promote open science.

Availability and implementation

Platypus code used in this manuscript can be found at github.com/alexyermanos/Platypus.
chem16S: community-level chemical metrics for exploring genomic adaptation to environments
Authors: Dick Jeffrey M , Kang Xun
Published: September 2023

The chem16S package combines taxonomic classifications of 16S rRNA gene sequences with amino acid compositions of prokaryotic reference proteomes to generate community reference proteomes. Taxonomic classifications from the RDP Classifier or data objects created by the phyloseq R package are supported. Users can calculate and visualize a variety of chemical metrics in order to explore the effects of redox, salinity, and other physicochemical variables on the genomic adaptation of protein sequences at the community level.

Availability and implementation

Development of chem16S is hosted at https://github.com/jedick/chem16S. Version 1.0.0 is freely available from the Comprehensive R Archive Network (CRAN) at https://cran.r-project.org/package=chem16S.
The End of the Age-Crime Curve? A Historical Comparison of Male Arrest Rates in the United States, 1985–2019
Authors: Tuttle James
Published: September 2023

As presented in this article, the overall arrest rate for males in the United States no longer peaks during the late teenage years, contrary to the traditional conceptualization of the age-crime curve. Instead of peaking around age 18 and falling throughout adulthood, the overall arrest rate in 2019 did not peak until age 27. Using a dissimilarity index, the results show that the age-crime curve for overall, violent and property offenses during 2019 differs significantly from that of 1985. However, the age-crime curve is still apparent within the data when examined by birth cohort. It appears that a sudden decline in the proportion of offenses committed by 15-to-19-year-old males is responsible for the shift in the aggregate/cross-sectional age-crime curve.
α5-nAChR/STAT3/CD47 axis contributed to nicotine-related lung adenocarcinoma progression and immune escape
Authors: Kang Guiyu , Jiao Yang , Pan Pan , Fan Huiping , Li Qiang , Li Xiangying , Li Jingtan , Wang Yan , Jia Yanfei , Wang Jingting , Sun Haiji , Ma Xiaoli
Published: September 2023

Objectives

The CHRNΑ5 gene, which encodes the α5-nicotinic acetylcholine receptor (α5-nAChR), is related to lung cancer and nicotine addiction. Smoking is closely related to the immunosuppressive effect of macrophages. CD47, a phagocytosis checkpoint in macrophages, is a therapeutic target in various cancer types. Nevertheless, the relationship between α5-nAChR and CD47 in lung cancer is still unclear.

Methods and Results

The present study showed that α5-nAChR-mediated CD47 expression via STAT3 signaling, consequently leading to tumor progression and immune suppression in lung adenocarcinoma (LUAD). α5-nAChR expression was correlated with STAT3 expression, CD47 expression, smoking status and poor prognosis of LUAD in vivo. In vitro, α5-nAChR expression mediated the phosphorylation of STAT3, and phosphorylated STAT3 bound to the CD47 promoter and mediated CD47 expression. Downregulation of α5-nAChR and/or CD47 significantly reduced cell proliferation, migration, invasion, stemness and IL-10 expression, but increased TNF-α expression and phagocytosis of macrophages in LUAD. Furthermore, α5-nAChR/CD47 signaling contributed to the growth of subcutaneous xenograft tumors and liver metastasis of tumors in mice.

Conclusion

The α5-nAChR/STAT3/CD47 axis contributed to the progression and immune escape of lung cancer and may be a potential target for LUAD immunotherapy.
Electroacupuncture alleviates the relapse of pain-related aversive memory by activating KOR and inhibiting GABAergic neurons in the insular cortex
Authors: Xiao Siqi , Sun Haiju , Zhu Yichen , Shen Zui , Zhu Xixiao , Yao Ping-an , Wang Yifang , Zhang Chi , Yu Wei , Wu Zemin , Sun Jing , Xu Chi , Du Junying , He Xiaofen , Fang Jianqiao , Shao Xiaomei
Published: September 2023

Pain-related aversive memory is common in chronic pain patients. Electroacupuncture has been demonstrated to block pain-related aversive memory. The insular cortex is a key region closely related to aversive behaviors. In our study, a potential mechanism underlying the effect of electroacupuncture treatment on pain-related aversive memory behaviors relative to the insular cortex was investigated. Our study used the chemogenetic method, pharmacological method, electroacupuncture intervention, and behavioral detection. Our study showed that both inhibition of gamma-aminobutyric acidergic neurons and activation of the kappa opioid receptor in the insular cortex blocked the pain-related aversive memory behaviors induced by 2 crossover injections of carrageenan in mice; conversely, both the activation of gamma-aminobutyric acidergic neurons and inhibition of kappa opioid receptor in the insular cortex play similar roles in inducing pain-related aversive memory behaviors following 2 crossover injections of carrageenan. In addition, activation of gamma-aminobutyric acidergic neurons in the insular cortex reversed the effect of kappa opioid receptor activation in the insular cortex. Moreover, electroacupuncture effectively blocked pain-related aversive memory behaviors in model mice, which was reversed by both activation of gamma-aminobutyric acidergic neurons and inhibition of kappa opioid receptor in the insular cortex. The effect of electroacupuncture on blocking pain-related aversive memory behaviors may be related to the activation of the kappa opioid receptor and inhibition of gamma-aminobutyric acidergic neurons in the insular cortex.
Update on Serum Biomarkers in Autoimmune Atrophic Gastritis
Authors: Dottori Ludovica , Pivetta Giulia , Annibale Bruno , Lahner Edith
Published: September 2023

Background

Autoimmune atrophic gastritis (AAG) is a persistent, corpus-restricted immune-mediated destruction of the gastric corpus oxyntic mucosa with reduced gastric acid and intrinsic factor secretion, leading to iron deficiency and pernicious anemia as a consequence of iron and cobalamin malabsorption. Positivity toward parietal cell (PCA) and intrinsic factor (IFA) autoantibodies is very common. AAG may remain asymptomatic for many years, thus making its diagnosis complex and often delayed. Due to the increased risk of gastric neoplasms, a timely diagnosis of AAG is clinically important.

Content

The gold standard for AAG diagnosis is histopathological assessment of gastric biopsies obtained during gastroscopy, but noninvasive, preendoscopic serological screening may be useful in some clinical scenarios. Serum biomarkers for AAG may be divided into 2 groups: gastric autoimmunity-related biomarkers, such as PCA and IFA, and gastric corpus atrophy/reduced gastric acid secretion-related biomarkers, such as serum gastrin and pepsinogens. The present review focuses on the clinical significance and pitfalls of serum biomarkers related to gastric autoimmunity and gastric corpus atrophy, including some discussion of analytical methods.

Serum assays for PCA, IFA, gastrin, and pepsinogen I show good diagnostic accuracy for noninvasive diagnostic work-up of AAG. Diagnostic performance may increase by combining >1 of these tests, overcoming the problem of seronegative AAG. However, appropriately designed, comparative studies with well-characterized patient cohorts are needed to better define the reliability of these biomarkers in the diagnosis of patients with AAG. Currently, positive serum tests should always be followed by the state-of-art diagnostic test, that is, histopathological assessment of gastric biopsies obtained during gastroscopy to definitively confirm or rule out AAG and eventually neoplastic complications.
Seismic moment tensor inversion with theory errors from 2-D Earth structure: implications for the 2009–2017 DPRK nuclear blasts
Authors: Hu Jinyin , Phạm Thanh-Son , Tkalčić Hrvoje
Published: September 2023

Determining the seismic moment tensor (MT) from the observed waveforms with available Earth's structure models is known as seismic waveform MT inversion. It remains challenging for small to moderate-size earthquakes at regional scales. First, because shallow isotropic (ISO) and compensated linear vector dipole (CLVD) components of MT radiate similar long-period waveforms at regional distances, an intrinsic ISO-CVLD ambiguity impedes resolving seismic sources at shallow depths within the Earth's crust. Secondly, regional scales usually bear 3-D structures; thus, inaccurate Earth's structure models can cause unreliable MT solutions but are rarely considered a theory error in the MT inversion. So far, only the error of the 1-D earth model (1-D structural error), apart from data errors, has been explicitly modelled in the source studies because of relatively inexpensive computation. Here, we utilize a hierarchical Bayesian MT inversion to address the above problems. Our approach takes advantage of affine-invariant ensemble samplers to explore the ISO-CLVD trade-off space thoroughly and effectively. Station-specific time-shifts are also searched for as free parameters to treat the structural errors along specific source–station paths (2-D structural errors). Synthetic experiments demonstrate the method's advantage in resolving the dominating ISO components. The explosive events conducted by the Democratic People's Republic of Korea (DPRK) are well-studied, and we use them to demonstrate highly similar source mechanisms, including dominating ISO and significant CLVD components. The recovered station-specific time-shifts from the blasts present a consistent pattern, which provides a better understanding of the azimuthal variation of Earth's 2-D structures surrounding the events’ location.
Oestradiol concentrations in trans women with HIV suppressed on unboosted integrase inhibitor regimens versus trans women without HIV taking oral oestradiol: a pilot study
Authors: Loutfy Mona , Lacombe-Duncan Ashley , Tseng Alice , Persad Yasmeen , Underhill Angela , Kennedy V Logan , Armstrong Ian , Fung Raymond , Bourns Amy , Nguyen Quang , Hranilovic Sue , Weisdorf Thea , Chan L Y L , Kia Hannah , Halpenny Roberta , Iyer Harshita , Jeyarajah Nirubini , Kovchazov George , McCully Jennifer , Scarsi Kimberly K
Published: September 2023

Background

Feminizing hormone therapy (FHT) is essential to many trans women. Concern about negative drug interactions between FHT and ART can be an ART adherence barrier among trans women with HIV.

Objectives

In this single-centre, parallel group, cross-sectional pilot study, we measured serum oestradiol concentrations in trans women with HIV taking FHT and unboosted integrase strand transfer inhibitor (INSTI)-based ART versus trans women without HIV taking FHT.

Methods

We included trans women with and without HIV, aged ≥18 years, taking ≥2 mg/day of oral oestradiol for at least 3 months plus an anti-androgen. Trans women with HIV were on suppressive ART ≥3 months. Serum oestradiol concentrations were measured prior to medication dosing and 2, 4, 6 and 8 h post-dose. Median oestradiol concentrations were compared between groups using Wilcoxon rank-sum tests.

Results

Participants (n = 8 with HIV, n = 7 without) had a median age of 32 (IQR: 28, 39) years. Among participants, the median oral oestradiol dose was 4 mg (range 2–6 mg). Participants had been taking FHT for a median of 4 years (IQR: 2, 8). Six trans women with HIV were taking bictegravir/emtricitabine/tenofovir alafenamide and two were taking dolutegravir/abacavir/lamivudine. All oestradiol concentrations were not significantly different between groups. Eleven (73%) participants had target oestradiol concentrations in the range 200–735 pmol/L at C4h (75% among women with HIV, 71% among those without HIV).

Conclusions

Oestradiol concentrations were not statistically different in trans women with HIV compared with those without HIV, suggesting a low probability of clinically relevant drug–drug interactions between FHT and unboosted INSTI-based ART.
When Positive is Negative: Health Literacy Barriers to Patient Access to Clinical Laboratory Test Results
Authors: Lazaro Gerardo
Published: September 2023

Background

Health literacy is a multidimensional set of skills (e.g., narrative, numeracy, digital, medication) that patients need to access and understand health information timely and accurately to make evidence-based informed decisions.

Content

Multiple barriers prevent patients from effectively interacting with health information. The most salient barriers are poor overall health literacy skills and linguistic proficiency in English. As patients prefer direct access to laboratory test results, especially those of routine tests, contextualization and provider-directed interpretation of results are required to foster shared decision-making to address their healthcare issues and improve health outcomes.

The use of systematic approaches that account for poor health literacy skills and include culturally and linguistically appropriate planning and availability of resources is warranted at individual and population health levels (e.g., human-centered design of patient portals).
Reflections on the history of interoperability in hospitals
Authors: Simborg Donald W
Published: September 2023

Objective

To discuss the origins of HL7 and its subsequent impact on interoperability in hospitals.

Process

Reconstruction of historical events from review of personal notes, interviews with key participants and review of relevant publications.

Conclusions

The first versions of HL7 were based on the StatLAN protocol developed at the University of California, San Francisco and later commercialized by Simborg Systems Corporation. With the emergence of specialty clinical and departmental systems in the 1990s, a debate ensued between proponents of “open architecture” vs. “single vendor” systems. Although HL7 became the most widely used data-interchange protocol worldwide in healthcare, open architecture did not prevail in healthcare as it did in other industries. This is due to the unique market characteristics of the healthcare provider industry. The result today is the dominance of the healthcare IT marketplace by a small number of large vendors with relatively few options for in-depth specialty clinical systems.