bluuebunny/crossref_metadata_2025 huggingface dataset:
Mounting, structure and autocleavage of a type VI secretion-associated Rhs polymorphic toxin
Authors: Jurėnas Dukas , Rosa Leonardo Talachia , Rey Martial , Chamot-Rooke Julia , Fronzes Rémi , Cascales Eric
Published: December 2021

Bacteria have evolved toxins to outcompete other bacteria or to hijack host cell pathways. One broad family of bacterial polymorphic toxins gathers multidomain proteins with a modular organization, comprising a C-terminal toxin domain fused to a N-terminal domain that adapts to the delivery apparatus. Polymorphic toxins include bacteriocins, contact-dependent growth inhibition systems, and specialized Hcp, VgrG, PAAR or Rhs Type VI secretion (T6SS) components. We recently described and characterized Tre23, a toxin domain fused to a T6SS-associated Rhs protein in Photorhabdus laumondii, Rhs1. Here, we show that Rhs1 forms a complex with the T6SS spike protein VgrG and the EagR chaperone. Using truncation derivatives and cross-linking mass spectrometry, we demonstrate that VgrG-EagR-Rhs1 complex formation requires the VgrG C-terminal β-helix and the Rhs1 N-terminal region. We then report the cryo-electron-microscopy structure of the Rhs1-EagR complex, demonstrating that the Rhs1 central region forms a β-barrel cage-like structure that encapsulates the C-terminal toxin domain, and provide evidence for processing of the Rhs1 protein through aspartyl autoproteolysis. We propose a model for Rhs1 loading on the T6SS, transport and delivery into the target cell.
An immunodominant NP105–113-B*07:02 cytotoxic T cell response controls viral replication and is associated with less severe COVID-19 disease
Authors: Peng Yanchun , Felce Suet Ling , Dong Danning , Penkava Frank , Mentzer Alexander J. , Yao Xuan , Liu Guihai , Yin Zixi , Chen Ji-Li , Lu Yongxu , Wellington Dannielle , Wing Peter A. C. , Dominey-Foy Delaney C. C. , Jin Chen , Wang Wenbo , Hamid Megat Abd , Fernandes Ricardo A. , Wang Beibei , Fries Anastasia , Zhuang Xiaodong , Ashley Neil , Rostron Timothy , Waugh Craig , Sopp Paul , Hublitz Philip , Beveridge Ryan , Tan Tiong Kit , Dold Christina , Kwok Andrew J. , Rich-Griffin Charlotte , Dejnirattisa Wanwisa , Liu Chang , Kurupati Prathiba , Nassiri Isar , Watson Robert A. , Tong Orion , Taylor Chelsea A. , Kumar Sharma Piyush , Sun Bo , Curion Fabiola , Revale Santiago , Garner Lucy C. , Jansen Kathrin , Ferreira Ricardo C. , Attar Moustafa , Fry Jeremy W. , Russell Rebecca A. ,   COMBAT Consortium, Stauss Hans J. , James William , Townsend Alain , Ho Ling-Pei , Klenerman Paul , Mongkolsapaya Juthathip , Screaton Gavin R. , Dendrou Calliope , Sansom Stephen N. , Bashford-Rogers Rachael , Chain Benny , Smith Geoffrey L. , McKeating Jane A. , Fairfax Benjamin P. , Bowness Paul , McMichael Andrew J. , Ogg Graham , Knight Julian C. , Dong Tao
Published: December 2021

NP105–113-B*07:02-specific CD8+ T cell responses are considered among the most dominant in SARS-CoV-2-infected individuals. We found strong association of this response with mild disease. Analysis of NP105–113-B*07:02-specific T cell clones and single-cell sequencing were performed concurrently, with functional avidity and antiviral efficacy assessed using an in vitro SARS-CoV-2 infection system, and were correlated with T cell receptor usage, transcriptome signature and disease severity (acute n = 77, convalescent n = 52). We demonstrated a beneficial association of NP105–113-B*07:02-specific T cells in COVID-19 disease progression, linked with expansion of T cell precursors, high functional avidity and antiviral effector function. Broad immune memory pools were narrowed postinfection but NP105–113-B*07:02-specific T cells were maintained 6 months after infection with preserved antiviral efficacy to the SARS-CoV-2 Victoria strain, as well as Alpha, Beta, Gamma and Delta variants. Our data show that NP105–113-B*07:02-specific T cell responses associate with mild disease and high antiviral efficacy, pointing to inclusion for future vaccine design.
Significance low oscillating magnetic field and Hall current in the nano-ferrofluid flow past a rotating stretchable disk
Authors: Ramzan Muhammad , Riasat Saima , Zhang Yan , Nisar Kottakkaran Sooppy , Badruddin Irfan Anjum , Ahammad N. Ameer , Ghazwani Hassan Ali S.
Published: December 2021

The present investigation involves the Hall current effects past a low oscillating stretchable rotating disk with Joule heating and the viscous dissipation impacts on a Ferro-nanofluid flow. The entropy generation analysis is carried out to study the impact of rotational viscosity by applying a low oscillating magnetic field. The model gives the continuity, momentum, temperature, magnetization, and rotational partial differential equations. These equations are transformed into the ODEs and solved by using bvp4c MATLAB. The graphical representation of arising parameters such as effective magnetization and nanoparticle concentration on thermal profile, velocity profile, and rate of disorder along with Bejan number is presented. Drag force and the heat transfer rate are given in the tabular form. It is comprehended that for increasing nanoparticle volume fraction and magnetization parameter, the radial, and tangential velocity reduce while thermal profile surges. The comparison of present results for radial and axial velocity profiles with the existing literature shows approximately the same results.
Long-term specific IgG response to SARS-CoV-2 nucleocapsid protein in recovered COVID-19 patients
Authors: Chansaenroj Jira , Yorsaeng Ritthideach , Posuwan Nawarat , Puenpa Jiratchaya , Wanlapakorn Nasamon , Sudhinaraset Natthinee , Sripramote Manit , Chalongviriyalert Piti , Jirajariyavej Supunee , Kiatpanabhikul Phatharaporn , Saiyarin Jatuporn , Soudon Chulikorn , Thienfaidee Orawan , Palakawong Na Ayuthaya Thitisan , Brukesawan Chantapat , Chirathaworn Chintana , Intharasongkroh Duangnapa , Chaiwanichsiri Dootchai , Issarasongkhram Mila , Kitphati Rungrueng , Mungaomklang Anek , Nagavajara Pijaya , Poovorawan Yong
Published: December 2021

This study monitored the long-term immune response to severe acute respiratory syndrome coronavirus (SARS-CoV)-2 infection in patients who had recovered from coronavirus disease (COVID)-19. Anti-nucleocapsid immunoglobulin G (anti-N IgG) titer in serum samples collected at a single (N = 302) or multiple time points (N = 229) 3–12 months after COVID-19 symptom onset or SARS-CoV-2 detection in respiratory specimens was measured by semiquantitative chemiluminescent microparticle immunoassay. The 531 patients (966 specimens) were classified according to the presence or absence of pneumonia symptoms. Anti N IgG was detected in 87.5% of patients (328/375) at 3 months, 38.6% (93/241) at 6 months, 23.7% (49/207) at 9 months, and 26.6% (38/143) at 12 months. The anti-N IgG seropositivity rate was significantly lower at 6, 9, and 12 months than at 3 months (P < 0.01) and was higher in the pneumonia group than in the non-pneumonia/asymptomatic group at 6 months (P < 0.01), 9 months (P = 0.04), and 12 months (P = 0.04). The rate started to decline 6–12 months after symptom onset. Anti-N IgG sample/cutoff index was positively correlated with age (r = 0.192, P < 0.01) but negatively correlated with interval between symptom onset and blood sampling (r =  − 0.567, P < 0.01). These findings can guide vaccine strategies in recovered COVID-19 patients.
A retrospective HEART risk score comparation of acute non-traumatic chest pain patients in an emergency department in Spain
Authors: San Román Arispe Iris Nathalie , Marsal Mora Josep Ramón , Yuguero Torres Oriol , Bravo Marta Ortega
Published: December 2021

Non traumatic chest pain is the second most common cause of attention at the Emergency Departments (ED). The objective is to compare the effectiveness of HEART risk score and the risk of having a Major Adverse Cardiovascular Event (MACE) during the following 6 weeks in ‘Acute Non-traumatic Chest Pain’ (ANTCP) patients of an ED in Lleida (Spain). The ANTCP patient cohort was defined using medical data from January 2015 to January 2016. A retrospective study was performed among 300 ANTCP patients. Diagnostic accuracy to predict MACE, HEART risk score effectiveness and patient risk stratification were analysed on the ANTCP Cohort. HEART risk score was conducted on ANTCP Cohort data and patients were stratified as low-risk (n = 116, 38.7%), moderate-risk (n = 164, 54.7%) and high-risk (n = 20, 6.7%); differently from the assessment performed by 'Current Emergency Department Guidelines’ (CEDG) on the same patients: low risk and discharge (n = 56, 18.7%), medium risk and need of complementary tests (n = 137, 45.7%) and high risk and hospital admission (n = 107, 35.7%).The incidence of MACE was 2.5%, 20.7% and 100% in low, moderate and high-risk, respectively. Discrimination and accuracy indexes were moderate (AUC = 0.73, 95% confidence interval: 0.67–0.80). Clustering moderate-high risk groups by MACE incidence showed an 89.5% of sensitivity. Data obtained from this study suggests that HEART risk score stratified better ‘acute non-traumatic chest pain’ (ANTCP) patients in an Emergency Department (ED) compared with ‘Current Emergency Department Guidelines’ (CEDG) at the Hospital Universitari Arnau de Vilanova (HUAV). HEART score would reduce the number of subsequent consultations, unnecessary admissions and complementary tests.

Trial registration: Retrospectively registered.
Leg length measures appear inaccurate in the early phase following total hip arthroplasty
Authors: Smolle Maria Anna , Fischerauer Stefan Franz , Maier Michael , Reinbacher Patrick , Friesenbichler Jörg , Ruckenstuhl Paul , Grandesso Maria , Leithner Andreas , Maurer-Ertl Werner
Published: December 2021

The aims of this study were to (1) assess reliability of leg length discrepancy (LLD) measurements at different anatomical landmarks, (2) longitudinally investigate LLD in patients within the first year following total hip arthroplasty (THA) and to (3) correlate changes in LLD with functional outcome. Ninety-nine patients with short stem THA (53.3% males, mean age: 61.0 ± 8.1 years) were prospectively included. Upright pelvic anteroposterior (a.p.) radiographs taken at 6 timepoints (preoperatively, discharge, 6, 12, 24, 52 weeks postoperatively) were used to assess LLD at 5 anatomical landmarks (iliac crest, upper sacroiliac joint, lower sacroiliac joint, tear drop figure, greater trochanter). WOMAC and Harris Hip Score (HHS) were obtained preoperatively and at 6 and 52 weeks. LLD measures significantly increased in the initial phase following THA, from discharge to 6 weeks postoperatively and remained constant thereafter. Documentation of LLDs is dependent on measurement site: LLDs varied significantly between trochanter and iliac crest to tear drop figure (p < 0.001). Functional assessments did not correlate with the occurrence of LLDs [WOMAC (p = 0.252); HHS (p = 0.798)]. Radiographic assessment of LLD following THA may not be performed early postoperatively, as measurements appear to inaccurately reflect actual LLDs at this time, potentially due incomplete leg extension and/or inhibited weight-bearing.
A comprehensive in silico investigation into the nsSNPs of Drd2 gene predicts significant functional consequences in dopamine signaling and pharmacotherapy
Authors: Lira Samia Sultana , Ahammad Ishtiaque
Published: December 2021

DRD2 is a neuronal cell surface protein involved in brain development and function. Variations in the Drd2 gene have clinical significance since DRD2 is a pharmacotherapeutic target for treating psychiatric disorders like ADHD and schizophrenia. Despite numerous studies on the disease association of single nucleotide polymorphisms (SNPs) in the intronic regions, investigation into the coding regions is surprisingly limited. In this study, we aimed at identifying potential functionally and pharmaco-therapeutically deleterious non-synonymous SNPs of Drd2. A wide array of bioinformatics tools was used to evaluate the impact of nsSNPs on protein structure and functionality. Out of 260 nsSNPs retrieved from the dbSNP database, initially 9 were predicted as deleterious by 15 tools. Upon further assessment of their domain association, conservation profile, homology models and inter-atomic interaction, the mutant F389V was considered as the most impactful. In-depth analysis of F389V through Molecular Docking and Dynamics Simulation revealed a decline in affinity for its native agonist dopamine and an increase in affinity for the antipsychotic drug risperidone. Remarkable alterations in binding interactions and stability of the protein–ligand complex in simulated physiological conditions were also noted. These findings will improve our understanding of the consequence of nsSNPs in disease-susceptibility and therapeutic efficacy.
Understanding, quantifying, and controlling the molecular ordering of semiconducting polymers: from novices to experts and amorphous to perfect crystals
Authors: Peng Zhengxing , Ye Long , Ade Harald
Published: December 2021

Molecular packing of semiconducting polymers is often critical to the performance of devices using these materials. The degree and quality of ordering are revealed by grazing-incidence wide-angle X-ray scattering and thermal analysis.
A submersible phosphate analyzer for marine environments based on inlaid microfluidics
Authors: Morgan Sean , Luy Edward , Furlong Arnold , Sieben Vincent
Published: December 2021

In situ sensors are needed to further our understanding of phosphate flux dynamics in marine environments during short term events such as tidal cycles, algae blooms and runoff periods.
The total synthesis of (−)-strempeliopine via palladium-catalyzed decarboxylative asymmetric allylic alkylation
Authors: An Yi , Wu Mengjuan , Li Weijian , Li Yaling , Wang Zhenzhen , Xue Yansong , Tang Pei , Chen Fener
Published: December 2021

Total synthesis of (−)-strempeliopine has been achieved via Pd-DAAA and a diastereoselective Bischler–Napieralski/lactamization/iminium reduction sequence.
Organoboron molecules and polymers for organic solar cell applications
Authors: Miao Junhui , Wang Yinghui , Liu Jun , Wang Lixiang
Published: December 2021

This review summarizes the research progress in organoboron small molecules and polymers as photoactive materials for organic solar cells.
Rational design of ZSM-5 zeolite containing a high concentration of single Fe sites capable of catalyzing the partial oxidation of methane with high turnover frequency
Authors: Oda Akira , Aono Koshiro , Murata Naoya , Murata Kazumasa , Yasumoto Masazumi , Tsunoji Nao , Sawabe Kyoichi , Satsuma Atsushi
Published: December 2021

We successfully synthesized a Fe/ZSM-5 catalyst enabling conversion of methane to C1 oxygenates in record yields, and demonstrated that the fraction of the single Fe cation, as well as the Al distribution, are the powerful activity descriptors.
Facet-engineering of NH2-UiO-66 with enhanced photocatalytic hydrogen production performance
Authors: Shi Xiaofan , Lian Xin , Yang Di , Hu Xiaojuan , Zhang Jijie , Bu Xian-He
Published: December 2021

The exposed facets of NH2-UiO-66 were regulated and the facets junction constructed by (100) and (111) facets was demonstrated, which gave tetra-decahedral NH2-UiO-66 the best photocatalytic performance.
Site-selective and cooperative doping of Gd3Al5O12:Ce garnets for structural stabilization and warm WLED lighting of low CCT and high CRI
Authors: Meng Qinghong , Zhao Guoying , Zhu Qi , Li Xiaodong , Sun Xudong , Li Ji-Guang
Published: December 2021

Gd2.97−xCaxHfxScyAl3O12:0.03Ce garnet new phosphors were developed for high CRI w-WLED lighting, where the influence of the Ca2+/Hf4+pair and Sc3+on the crystal structure, local coordination and Ce3+luminescence was determined.
Sr3B14O24: a new borate with a [B14O30] fundamental building block and an unwonted 2D double layer
Authors: Wu Chengfa , Chen Zilong , Chen Jianbang , Yang Zhihua , Zhang Fangfang , Shi Hongsheng , Pan Shilie
Published: December 2021

A new Sr-based borate Sr3B14O24 with an unwonted 2D double layer and a short UV cutoff edge (<200 nm).
Electrochemical oxidative cyclization of N-allylcarboxamides: efficient synthesis of halogenated oxazolines
Authors: He Yanyang , Yin Yanzhao , Liu Chenwei , Wu Xiao-Feng , Yin Zhiping
Published: December 2021

Herein, we reported an efficient and sustainable intramolecular electrochemical cyclization of N-allylcarboxamides for the synthesis of various halogenated oxazolines.
Hot off the press
Authors: Hill Robert A. , Sutherland Andrew
Published: December 2021

A personal selection of 32 recent papers is presented covering various aspects of current developments in bioorganic chemistry and novel natural products such as asporychalasin from Aspergillus oryzae.
Bacteriophage PRD1 as a nanoscaffold for drug loading
Authors: Duyvesteyn Helen M. E. , Santos-Pérez Isaac , Peccati Francesca , Martinez-Castillo Ane , Walter Thomas S. , Reguera David , Goñi Felix M. , Jiménez-Osés Gonzalo , Oksanen Hanna M. , Stuart David I. , Abrescia Nicola G. A.
Published: December 2021

Viruses are very attractive biomaterials owing to their capability as nanocarriers of genetic material.
Introducing the penicillamine moiety into a metallopeptide mimicking the NiSOD enzyme: electronic and kinetic effects
Authors: Bonczidai-Kelemen Dóra , Sciortino Giuseppe , May Nóra V. , Garribba Eugenio , Fábián István , Lihi Norbert
Published: December 2021

The novel NiSOD related metallopeptide incorporates penicillamine moiety in the active center which alters both the electronic and kinetic features.
Free-standing 2D non-van der Waals antiferromagnetic hexagonal FeSe semiconductor: halide-assisted chemical synthesis and Fe2+ related magnetic transitions
Authors: Xu Junjie , Li Wei , Zhang Biao , Zha Liang , Hao Wei , Hu Shixin , Yang Jinbo , Li ShuZhou , Gao Song , Hou Yanglong
Published: December 2021

Free-standing two-dimensional non-layered hexagonal FeSe with intrinsic antiferromagnetic and semiconducting nature has been achieved by a wet-chemical method. The chemical environment change of Fe2+ would induce the magnetic transition of FeSe.
Design of well-defined shell–core covalent organic frameworks/metal sulfide as an efficient Z-scheme heterojunction for photocatalytic water splitting
Authors: Wang Yan , Hu Zhao , Wang Wei , He Haichuan , Deng Liu , Zhang Yi , Huang Jianhan , Zhao Ning , Yu Guipeng , Liu You-Nian
Published: December 2021

A stable Z-scheme with well-defined architecture by in situ growth of COFs on CdS for photocatalytic water splitting is constructed. The T-COF shell can protect the catalytic center of CdS from deactivation and photocorrosion.
A multifunctional metal–organic framework with a μ3-OH− site for gas and vapor sorption and selective detection of nitrofurantoin
Authors: Zhang Yujuan , Gao Lingling , Ma Sai , Hu Tuoping
Published: December 2021

The excellent sorption capacity of 1 for CO2/H2O vapor is due to the weak interactions between μ3-OH− in 1 and CO2/H2O. The fluorescence sensing of 1 for NFT is ascribed to the combined effect of competitive absorption, weak interactions and PET.
Structure–property relationships in normal and mixed dithienylethenes – polyoxometalates supramolecular assemblies with fast solid-state photochromic properties
Authors: Stetsiuk Oleh , Bolle Patricia , Cordier Marie , Boixel Julien , Dessapt Rémi
Published: December 2021

A strategy of sequential modification of organic and inorganic components gave rise to a stepwise photophysical investigation of the photochromic performances of supramolecular assemblies of polyoxometalates with normal or mixed dithienylethenes.
Constraining quasar structure using high-frequency microlensing variations and continuum reverberation
Authors: Paic E. , Vernardos G. , Sluse D. , Millon M. , Courbin F. , Chan J. H. , Bonvin V.
Published: December 2021

Gravitational microlensing is a powerful tool for probing the inner structure of strongly lensed quasars and for constraining parameters of the stellar mass function of lens galaxies. This is achieved by analysing microlensing light curves between the multiple images of strongly lensed quasars and accounting for the effects of three main variable components: (1) the continuum flux of the source, (2) microlensing by stars in the lens galaxy, and (3) reverberation of the continuum by the broad line region (BLR). The latter, ignored by state-of-the-art microlensing techniques, can introduce high-frequency variations which we show carry information on the BLR size. We present a new method that includes all these components simultaneously and fits the power spectrum of the data in the Fourier space rather than the observed light curve itself. In this new framework, we analyse COSMOGRAIL light curves of the two-image system QJ 0158-4325 known to display high-frequency variations. Using exclusively the low-frequency part of the power spectrum, our constraint on the accretion disk radius agrees with the thin-disk model estimate and the results of previous work where the microlensing light curves were fit in real space. However, if we also take into account the high-frequency variations, the data favour significantly smaller disk sizes than previous microlensing measurements. In this case, our results are only in agreement with the thin-disk model prediction only if we assume very low mean masses for the microlens population, i.e. ⟨M⟩ = 0.01 M⊙. At the same time, including the differentially microlensed continuum reverberation by the BLR successfully explains the high frequencies without requiring such low-mass microlenses. This allows us to measure, for the first time, the size of the BLR using single-band photometric monitoring; we obtain RBLR = 1.6−0.8+1.5 × 1017 cm, in good agreement with estimates using the BLR size–luminosity relation.
Et le Bien dans tout ça ? (Axel Kahn)
Authors: Gilgenkrantz Hélène
Published: December 2021

Cette recension a été écrite avant le décès d’Axel Kahn survenu le 6 juillet 2021. Axel interrogeait le monde avec une curiosité gourmande et une passion communicative. Cet ouvrage aura été son dernier questionnement. Puissent ses lecteurs continuer de se poser la question…
Les sénolytiques contre la Covid-19 ?
Authors: Jordan Bertrand
Published: December 2021

The elimination of some senescent cells by « senolytic » compounds can greatly improve the health of aged mice and in some cases reverse the effects of aging. Using a microbial exposure system that closely models coronavirus infection, it is possible to largely protect old mice from the effects of viral infection. This immediately suggests clinical application of the approach, and is the aim of ongoing phase II clinical trials in Covid-19 patients.
Anatomie et physiologie du stress traumatique
Authors: Verney Catherine , Gressens Pierre , Vitalis Tania
Published: December 2021

Le stress prend des formes très variées, allant de bénéfique, bénigne à traumatique. Chaque individu avec son patrimoine génétique et épigénétique et ses mémoires émotionnelles singulières réagit différemment face au stress. L’effet du stress aigu ou chronique est objectivé par l’élévation d’hormones, comme le cortisol, et d’autres molécules circulantes, évoluant au cours du temps. Après avoir décrit les comportements face au danger, nous exposons dans cette Synthèse, les différentes régulations anatomiques et physiologiques susceptibles de varier lors du passage d’un stress adaptable à un stress traumatique (et de ses mémoires), pouvant entraîner l’installation de troubles de stress post-traumatique (TSPT). Des traitements médicamenteux et des thérapies novatrices permettent d’initier l’extinction des mémoires associées à la peur et d’améliorer la prise en charge des troubles de stress post-traumatiques.
Mécanismes sous-jacents à la fatigue chronique, un symptôme trop souvent négligé
Authors: Trautmann Alain
Published: December 2021

L’activation de l’hypothalamus par des signaux inflammatoires et/ou de stress peut déclencher celle de l’axe HPA (hypothalamic-pituitary-adrenal axis), qui intègre l’hypothalamus, l’hypophyse et la glande surrénale. L’activation aiguë de l’axe HPA est fondamentale pour la réponse fight or flight (« combats ou fuis »). Elle permet de mobiliser un maximum d’énergie pour un effort, tout en effaçant la fatigue. En revanche, son activation chronique diminue l’efficacité musculaire et entraîne une fatigue chronique. On discutera dans cette partie de plusieurs points stratégiques à considérer pour tenter de comprendre et de traiter ensemble inflammation et fatigue chroniques.
Mythes classiques et moins classiques en éducation médicale, et au-delà…
Authors: Nendaz Mathieu
Published: December 2021

Problématique : Un mythe est un récit ou une fable qui nous fait croire à des « vérités » qui n’en sont pas ou pas complètement. On décrit depuis plusieurs années différents mythes en éducation médicale, qui sont perpétués malgré les données probantes les contredisant. Exégèse : plusieurs mythes sont ainsi revisités. Certains sont classiques, comme la croyance qu’il faut adapter l’enseignement au style d’apprentissage, ou qu’il existe des compétences génériques à éviter des biais cognitifs ; d’autres sont moins diffusés, comme la croyance qu’il existe un système de sélection prédictif des compétences professionnelles, ou que le harcèlement et le sexisme sont moins prévalents dans sa propre institution. Au-delà de listes de mythes, quelques mécanismes potentiels de leur naissance et de leur maintien sont discutés, de même que quelques pistes pour les déconstruire et prévenir leur occurrence.
Fast-velocity Resistance Training Improves Force Development and
Mobility in Multiple Sclerosis
Authors: Andreu-Caravaca Luis , Ramos-Campo Domingo Jesús , Chung Linda H. , Manonelles Pedro , Boas Joao Paulo Vilas , Rubio-Arias Jacobo Ángel
Published: December 2021

This study aimed to analyze the benefits of a lower-limb fast-velocity concentric
resistance training on rate of force development, mobility, and quality of life
in people with Multiple Sclerosis. A randomized controlled trial was conducted
in 30 people with Multiple Sclerosis, who were randomly assigned to either an
experimental (n=18) or a control (n=12) group. The experimental
group carried out 10-weeks of fast-velocity concentric resistance training,
while the control group did not perform any intervention. Early and late rate of
force development during knee extension in both legs, sit-to-stand and Timed Up
and Go tests and quality life questionnaire were evaluated before and after
intervention. The training program evoked an increase in early rate of force
development in experimental group (0–30; Rightleg:
63.9%, p<0.001; ES=-1.4; Leftleg:
52.7%, p<0.001; ES=-1.0) compared to control group
(showed modest increases). Furthermore, experimental group improved mobility
after training (Sit-to-stand: 22.2%, p<0.001; ES=1.0;
Timed Up and Go Test: 10.1%, p<0.001; ES=1.1) and
increased the perception of quality of life after training, while control showed
no changes. The fast-velocity concentric resistance training has the potential
to improve early rate of force development and mobility after 10-weeks of
training. In addition, the increase in self-perceived quality of life following
this training modality demonstrates promising results in the Multiple Sclerosis
population.
Laparoscopic-Assisted Anorectoplasty for Rectovestibular Fistula: A Comparison Study with Anterior Sagittal Anorectoplasty
Authors: Zhou Yan , Xu Hang , Ming Anxiao , Diao Mei , Sun Hailin , Xie Xianghui , Li Long
Published: December 2021

Background Posterior or anterior sagittal anorectoplasty (ASARP) is the mainstream for correcting rectovestibular fistula (RVF). However, the intermediate RVF has the potential risk of wound complications when applying ASARP due to its high rectal pouch, long fistula tract, and difficulty separating the rectum and vagina. We developed laparoscopic-assisted anorectoplasty (LAARP) for surgical correction of RVF, which has acceptable preliminary outcomes. The purpose of this study is to evaluate the safety and efficacy of LAARP in comparison with ASARP for patients with RVF.

Materials and Methods Twenty-five patients with RVF who underwent LAARP between October 2017 and December 2020 were retrospectively reviewed. The outcomes were compared with 43 patients who underwent ASARP between April 2015 and August 2018. The age, weight at operation, sacral ratio, operative time, and postoperative hospital stay were evaluated. The results were assessed for complications, perineum appearance, and bowel function.

Results The two groups were comparable in terms of demographics. The median operative time of the LAARP group was significantly longer than that of the ASARP group (113 vs. 95 minutes; p = 0.015). The mean length of the resected rectum in the LAARP group was also longer than that in the ASARP group (6.75 ± 5.07 vs. 3.31 ± 3.06 cm; p = 0.001). Compared with the LAARP group, complications in the ASARP group were more frequent (4.0 vs. 27.9%, p = 0.036). No intraoperative or postoperative wound-related complications occurred in the LAARP group. However, in the ASARP group, one patient had an intraoperative vaginal injury and four had postoperative anastomosis-related complications. The incidence of redo operation in the ASARP group was significantly higher than that in the LAARP group (p = 0.000). Cosmetic satisfaction was higher in the LAARP group (96.0 vs. 76.7%; p < 0.05). In terms of voluntary bowel movement, soiling, and constipation, the LAARP group had similar results compare with the ASARP group.

Conclusion The LAARP technique has shown several unique strengths in treating intermediate type RVF, including lower risks of complications, and minimal muscular injury, with a comparable bowel function.
Manufacturing Nontoxic, Inexpensive, and High-Performance Infrared Detectors
Authors: Piccone Ashley
Published: December 2021

(TaSe 4 ) 2 I nanowires make a competitive candidate for near-infrared photodetectors
Reaction coordinates by nonlinear dimensionality reduction
Authors: Zhang Zhen , Lei Yao Kun , Zhang Jun , Gao Yi Qin
Published: December 2021

Deriving reaction coordinates for the characterization of chemical reactions has long been a demanding task. In our previous work [ACS Cent. Sci. 3, 407 (2017)], the reaction coordinate of a (retro-) Claisen rearrangement in aqueous solution optimized through a Bayesian measure, a linear combination of bond lengths formation and breakage, was judged to be optimal among all trails. Here, considering the nonlinearity of the transition state, we use isometric mapping and locally linear embedding to obtain one reaction coordinate which is composed of a few collective variables. With these methods, we find a more reasonable and powerful one-dimensional reaction coordinate, which can well describe the reaction progression. To explore the reaction mechanism, we analyze the contribution of intrinsic molecular properties and the solvent-solute interactions to the nonlinear reaction coordinate. Furthermore, another coordinate is identified to characterize the heterogeneity of reaction mechanisms.
Impact of borate on structure of antifreeze glycoproteins
Authors: Long Feng-qin , Jin Tan , Han Ke-li , Zhuang Wei
Published: December 2021

Antifreeze glycoproteins (AFGPs) facilitate the survival of various organisms in the polar region by preventing internal ice accumulation via an adsorption-inhibition mechanism. Inhibition of AFGP antifreeze activity by the borate buffers has been widely acknowledged as the direct experimental evidence supporting the hydroxyl, rather than methyl, binding mechanism. On the other hand, perturbation of borate binding on the AFGP configuration, which might have considerable influence on the binding efficiency of not only the hydroxyl but also the methyl groups, has rarely been quantitatively examined. Herein we studied, using molecular dynamics simulations, the perturbation on the configuration of a solvated AFGP8 protein induced by the binding of one single borate anion. Near the freezing point, this binding not only makes the disaccharide groups adjacent to the borate-binding disaccharide close to each other but also affects the entire AFGP8 conformation. The structural changes induced by the binding of borate on different disaccharide sidechains exhibit clear site-specificities and the effect of borate binding on the structural changes is significantly reduced at higher temperatures. Our study is valuable for further understanding the relationship between the structure and antifreeze activity of these antifreeze glycoproteins.
A new many-body expansion scheme for atomic clusters: Application to nitrogen clusters
Authors: Yan Wei , Zhu Yong-fa , Xie Wei-yu , Song Hong-wei , Zhang Chao-yang , Yang Ming-hui
Published: December 2021

Although the many-body expansion (MBE) approach is widely applied to estimate the energy of large systems containing weak interactions, it is inapplicable to calculating the energies of covalent or metal clusters. In this work, we propose an interaction many-body expansion (IMBE) to calculate the energy of atomic clusters containing covalent bonds. In this approach, the energy of a system is expressed as the sum of the energy of atoms and the interaction energy between the atom and its surrounding atoms. The IMBE method is first applied to calculate the energies of nitrogen clusters, in which the interatomic interactions are truncated to four-body terms. The results show that the IMBE approach could significantly reduce the energy error for nitrogen clusters compared with the traditional MBE method. The weak size and structure dependence of the IMBE error with respect to DFT calculations indicates the IMBE method has good potential application in estimating energy of large covalent systems.
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting
Authors: Wang Zhonghui , Zhao Jia , Wan Qiang , Lin Sen
Published: December 2021

In this work, we studied the electronic band structure of the halogen (F, Cl, and Br) functionalized graphdiynes (GDYs) by using hybrid density functional theory. The results revealed that the bandgap energies of modified GDYs increase as the number of halogen atoms increases. It is also found that the position of the valence band maximum (VBM) is influenced by the electronegativity of halogen atoms. The higher the electronegativity, the deeper the VBM of the GDYs modified by the same number of halogen atoms. Importantly, our results revealed that the bandgap of GDY could be effectively tuned by mixing types of halogen atoms. The new generated conduction band and valence band edges are properly aligned with the oxidation and reduction potentials of water. Further thermodynamic analysis confirms that some models with mixing types of halogen atoms exhibit higher performance of overall photocatalytic water splitting than non-mixing models. This work provides useful insights for designing efficient photocatalysts that can be used for overall water splitting.
Gate induced modulation of electronic states in monolayer organic field-effect transistor
Authors: Ishii Hiroyuki , Kasuya Naotaka , Kobayashi Nobuhiko , Hirose Kenji , Kumagai Shohei , Watanabe Shun , Takeya Jun
Published: December 2021

Organic field-effect transistors with ionic liquids have attracted much attention, since the ionic liquids induce an intense electric field at a semiconductor interface, resulting in a high concentration of charge carriers. It is expected that such strong electric fields and highly doped charges induce nontrivial effects on the electronic band structures. Recently, the blue shift of the peak wavelength in photo-absorption spectra for a DNBDT-monolayer transistor was experimentally observed by increasing an ionic-liquid gate voltage, although the origin of the shift is still under debate. Therefore, we investigate the hole-doping and external electric-field effects on the electronic states of the organic semiconducting monolayer within the framework of the density functional theory. The calculated results show that the photo-absorption energy is increased by hole doping while an external field decreases the photo-absorption energy. We demonstrated that the calculations give useful information to understand the origin of the experimentally observed wavelength shift of photo-absorption spectra.
Three-core fiber Bragg grating probe force estimation model for micromanipulation applications
Authors: Li Xinjian , Yao Zhiyuan , Xu Hao , Dai Shichao
Published: December 2021

This paper proposed a three-core fiber Bragg grating (FBG) probe for sub-millinewton contact force measurement of a micromanipulator system. The probe comprises a bundle of three single-core FBGs assembled under the effect of capillary self-assembly. Theoretical relationships between Bragg wavelength and force are calculated based on the assumption of material mechanics. The experimental results show that the probe has a good linear relationship for the measurement of the radial two degrees of freedom contact force, and it is suitable for measuring the radial contact force of 0.1–1 mN. The proposed three-core FBG probe has the characteristics of simple structure, low cost, and better forming stability and sensitivity compared with the four-core structure.
Fundamental investigation of unipolar and RF corona in atmospheric air
Authors: Aponte I. A. , Esser B. , Dickens James C. , Mankowski John J. , Neuber Andreas A.
Published: December 2021

Unipolar (DC) and radio frequency (RF) corona at 3.3 MHz is studied at centimeter-sized gaps in a needle-plane geometry in atmospheric air at room temperature. Positive and negative corona using pure tungsten electrodes with varying tip angles revealed a lower onset voltage for the needle with the smaller included angle. The RF corona onset voltage and corresponding time delay were measured for a series of needles composed of pure tungsten or 2% lanthanated tungsten. The corona onset, established when the first instance of UV photon emission is detected via photomultiplier tube, occurred primarily during the negative half cycle of the applied RF voltage for pure tungsten needles. In contrast, with lanthanated tungsten needles, such preference was not observed. No distinguishable difference in onset voltage between pure tungsten and lanthanated tungsten was found, indicating that adding a small amount of lanthanum to tungsten has a negligible impact on the onset voltage at 3.3 MHz frequencies for electrodes at room temperature.
Adiabatic invariant of a charged particle moving in a magnetic field with a constant gradient
Authors: Kabin K.
Published: December 2021

This paper presents the calculation of the adiabatic invariant for the motion of a charged particle in a two-dimensional magnetic field with a constant gradient. Magnetic field intensity is equal to zero along the neutral line for this field model. The mathematical expression for the invariant depends upon whether the particle crosses the neutral line. For trajectories that do not cross the neutral line, the adiabatic invariant reduces to the familiar expression for the magnetic moment, μ0=v2/B, for small values of the magnetic field gradient. The two expressions for the adiabatic invariant can be matched continuously across the change in the type of trajectory. When the magnetic field parameters smoothly change in time, the adiabatic invariant is conserved exponentially well as long as the type of the particle trajectory remains the same. If, however, the trajectory of a particle initially crosses the neutral line but after the magnetic field evolution stops crossing it (or vice versa), the adiabatic invariant is not conserved.
Suspended MoTe2 field effect transistors with ionic liquid gate
Authors: Choi W. R. , Hong J. H. , You Y. G. , Campbell E. E. B. , Jhang S. H.
Published: December 2021

The electrical performance of suspended few-layer MoTe2 field-effect-transistors with ionic liquid gating has been investigated. The suspended structure not only enhances the mobility of MoTe2 by removing the influence of the substrate but also allows ions to accumulate on both the top and the bottom surface of MoTe2. The consequent increase in the gate capacitance resulted in an improved subthreshold swing (∼73 mV/dec) and on–off ratio (106) at room temperature for suspended MoTe2 compared to substrate-supported devices. Suspended transistors with ionic liquid gating enable a larger charge density compared to ionic liquid gated supported devices and may provide a useful platform to study screening physics in 2D materials.
Three-Josephson junctions flux qubit couplings
Authors: Hita-Pérez María , Jaumà Gabriel , Pino Manuel , García-Ripoll Juan José
Published: December 2021

We analyze the coupling of two flux qubits with a general many-body projector into the low-energy subspace. Specifically, we extract the effective Hamiltonians that controls the dynamics of two qubits when they are coupled via a capacitor and/or via a Josephson junction. While the capacitor induces a static charge coupling tunable by design, the Josephson junction produces a magnetic-like interaction easily tunable by replacing the junction with a superconducting quantum interference device. Those two elements allow to engineer qubits Hamiltonians with XX, YY, and ZZ interactions, including ultrastrongly coupled ones. We present an exhaustive numerical study for two three-Josephson junctions flux qubit that can be directly used in experimental work. The method developed here, namely, the numerical tool to extract qubit effective Hamiltonians at strong coupling, can be applied to replicate our analysis for general systems of many qubits and any type of coupling.
Simulation of a flat folding nano-swimmer confined in a nanopore
Authors: Delhaye Gaetan , Mercier Felix , Teboul Victor
Published: December 2021

We use molecular dynamics simulations to investigate the displacement of a simple butterfly-like molecular motor inside nanopores of various radii filled with a viscous medium. The medium is modeled with a versatile potential that may be adjusted to represent a large number of materials. It was found previously that the motor's folding not only increases its displacement but also creates elementary diffusion processes inside the medium, related to the opening angle of the motor 's folding. The presence of these processes changes the medium's dynamics and in turn affects the motor's displacement. Therefore, we test the motor's displacement with different activations of the medium inside the pore by varying the motor's opening angles. We find that the optima of the motor's displacement oscillate with pore sizes and that the optimal radii depend on the activation of the medium. We interpret these oscillations as arising from the modification of the medium's layering with pore radius and medium's activation. These results imply that it is possible to choose the activation or opening angle that optimizes the motor's displacement for a given pore size. Results also show that the activation decreases strongly the confinement's hindering of the motor's motion, in particular for small pores. Finally, analyzing the distribution probability of the motor's position and the density of elementary motions we find that the motor is mainly located in the center of the pore. We find spikes in the density of elementary motions when the motor goes away from the center, suggesting important contributions of the motor's bouncing motions on the pore walls.
On the extension of Bretherton theory for thin liquid films formed around elongated bubbles
Authors: Habibi Matin Meisam , Moghaddam Saeed
Published: December 2021

The formation of thin liquid films around an elongated bubble moving in a capillary is pertinent to many applications. However, development of a theoretical model for the film thickness has been a challenge for several decades. The prominent theory characterizing the film thickness was developed by Bretherton. This theory relates the liquid film thickness in axisymmetric capillaries to the flow capillary number (Ca) for values of up to 0.003. Modified forms of the Bretherton theory have been presented for Ca values as high as 2. However, the validity of these models has not been rigorously examined. In addition, the validity of the Bretherton model itself in non-axisymmetric cross section capillaries remains uncharted. The objective of this paper is to determine whether the Bretherton relation can be extended to a broader range of Ca values and non-axisymmetric cross section channels, wherein the film thickness is not uniform along the channel circumference. A series of experiments are conducted on a set of fluids and different channel sizes and cross-sectional geometries to produce a wide range of viscous, surface tension, and inertial forces. The results show that when inertial forces are significant, and modified Bretherton models fail to predict the film thickness at Ca well below 2. The experimental results also show that depending on fluid properties, another key requirement of Bretherton solution of Landau–Levich equation may not be met. In rectangular cross section channels, the difference in surface tension forces along the longer and shorter channel axes, results in great deviation from the existing lubrication-based theories. This deviation greatly expands with the increase in the channel aspect ratio.
Branched flow
Authors: Heller Eric J. , Fleischmann Ragnar , Kramer Tobias
Published: December 2021

In many kinds of irregular media, propagating waves enter a beautiful and relatively neglected regime called branched flow. It affects sound, light, water, and matter waves over vastly different length scales.
Keeping it going: the importance of delivering interprofessional education during the COVID-19 pandemic
Authors: McKinlay Eileen , Banks Don , Coleman Karen , Darlow Ben , Dungey Gay , Farr Tracy , Fyfe Rebecca , Gray Ben , Kemp Liz , Mitchell Miriam , Morris Caroline , Myers Julia , Neser Hazel , Perry Meredith , Price Rowena , Thompson Wendy , Westenra Belinda , Pullon Sue
Published: December 2021

ABSTRACT BACKGROUND AND CONTEXT Globally, the coronavirus disease 2019 (COVID-19) pandemic has highlighted the need for better interprofessional collaboration and teamwork. When disciplines have worked together to undertake testing, deliver care and administer vaccines, progress against COVID-19 has been made. Yet, teamwork has often not happened, wasting precious resources and stretching health-care workforces. Continuing to train health professionals during the pandemic is challenging, particularly delivering interprofessional education that often uses face-to-face delivery methods to optimise interactional learning. Yet, continuing to offer interprofessional education throughout the pandemic is critical to ensure a collaboration-ready health workforce. One example is continuing the established INVOLVE (Interprofessional Visits to Learn Interprofessional Values through Patient Experience) interprofessional education initiative. ASSESSMENT OF PROBLEM Educators have not always prioritised interprofessional education during the pandemic, despite its immediate and long-term benefits. The INVOLVE interprofessional education initiative, usually delivered face-to-face, was at risk of cancellation. RESULTS A quality improvement analysis of the strategies used to continue INVOLVE demonstrated that it is possible to deliver interprofessional education within the constraints of a pandemic by using innovative online and hybrid educational strategies. Educators and students demonstrated flexibility in responding to the sudden changes in teaching and learning modalities. STRATEGIES When pandemic alert levels change, interprofessional educators and administrators can now choose from a repertoire of teaching approaches. LESSONS Four key lessons have improved the performance and resilience of INVOLVE: hold the vision to continue interprofessional education; be nimble; use technology appropriately; and there will be silver linings and unexpected benefits to the changes.