bluuebunny/crossref_metadata_2025 huggingface dataset:
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 MPRO
Authors: Jiménez-Avalos Gabriel , Vargas-Ruiz A. Paula , Delgado-Pease Nicolás E. , Olivos-Ramirez Gustavo E. , Sheen Patricia , Fernández-Díaz Manolo , Quiliano Miguel , Zimic Mirko ,   COVID-19 Working Group in Perú, Agurto-Arteaga Andres , Antiparra Ricardo , Ardiles-Reyes Manuel , Calderon Katherine , Cauna-Orocollo Yudith , de Grecia Cauti-Mendoza Maria , Chipana-Flores Naer , Choque-Guevara Ricardo , Chunga-Girón Xiomara , Criollo-Orozco Manuel , De La Cruz Lewis , Delgado-Ccancce Elmer , Elugo-Guevara Christian , Fernández-Sanchez Manolo , Guevara-Sarmiento Luis , Gutiérrez Kristel , Heredia-Almeyda Oscar , Huaccachi-Gonzalez Edison , Huerta-Roque Pedro , Icochea Eliana , Isasi-Rivas Gisela , Juscamaita-Bartra Romina A. , Licla-Inca Abraham , Montalvan Angela , Montesinos-Millan Ricardo , Núñez-Fernández Dennis , Ochoa-Ortiz Adiana , Páucar-Montoro Erika , Pauyac Kathy , Perez-Martinez Jose L. , Perez-M Norma , Poma-Acevedo Astrid , Quiñones-Garcia Stefany , Ramirez-Ortiz Ingrid , Ramos-Sono Daniel , Rios-Angulo Angela A. , Rios-Matos Dora , Rojas-Neyra Aldo , Romero Yomara K. , Salguedo-Bohorquez Mario I. , Sernaque-Aguilar Yacory , Soto Luis F. , Tataje-Lavanda Luis , Ticona Julio , Vallejos-Sánchez Katherine , Villanueva-Pérez Doris , Ygnacio-Aguirre Freddy
Published: July 2021

SARS-CoV-2 main protease is a common target for inhibition assays due to its high conservation among coronaviruses. Since flavonoids show antiviral activity, several in silico works have proposed them as potential SARS-CoV-2 main protease inhibitors. Nonetheless, there is reason to doubt certain results given the lack of consideration for flavonoid promiscuity or main protease plasticity, usage of short library sizes, absence of control molecules and/or the limitation of the methodology to a single target site. Here, we report a virtual screening study where dorsilurin E, euchrenone a11, sanggenol O and CHEMBL2171598 are proposed to inhibit main protease through different pathways. Remarkably, novel structural mechanisms were observed after sanggenol O and CHEMBL2171598 bound to experimentally proven allosteric sites. The former drastically affected the active site, while the latter triggered a hinge movement which has been previously reported for an inactive SARS-CoV main protease mutant. The use of a curated database of 4.8 k flavonoids, combining two well-known docking software (AutoDock Vina and AutoDock4.2), molecular dynamics and MMPBSA, guaranteed an adequate analysis and robust interpretation. These criteria can be considered for future screening campaigns against SARS-CoV-2 main protease.
Multiplex gene analysis reveals T-cell and antibody-mediated rejection-specific upregulation of complement in renal transplants
Authors: Vonbrunn Eva , Ries Tajana , Söllner Stefan , Müller-Deile Janina , Büttner-Herold Maike , Amann Kerstin , Daniel Christoph
Published: July 2021

In renal transplantation, complement is involved in ischemia reperfusion injury, graft rejection and dysfunction. However, it is still unclear how induction of complement and its activation are initiated. Using allograft biopsies of a well-characterized cohort of 28 renal transplant patients with no rejection (Ctrl), delayed graft function (DGF), acute T-cell-mediated (TCMR) or antibody-mediated rejection (ABMR) we analyzed differences in complement reaction. For that mRNA was isolated from FFPE sections, quantified with a multiplex gene expression panel and correlated with transplant conditions and follow-up of patients. Additionally, inflammatory cells were quantified by multiplex immunohistochemistry. In allograft biopsies with TCMR and ABMR gene expression of C1QB was 2-4 fold elevated compared to Ctrl. In TCMR biopsies, mRNA counts of several complement-related genes including C1S, C3, CFB and complement regulators CFH, CR1 and SERPING1 were significantly increased compared to Ctrl. Interestingly, expression levels of about 75% of the analyzed complement related genes correlated with cold ischemia time (CIT) and markers of inflammation. In conclusion, this study suggest an important role of complement in transplant pathology which seems to be at least in part triggered by CIT. Multiplex mRNA analysis might be a useful method to refine diagnosis and explore new pathways involved in rejection.
Locality and entanglement of indistinguishable particles
Authors: Johann Till Jonas Frederick , Marzolino Ugo
Published: July 2021

Entanglement is one of the strongest quantum correlation, and is a key ingredient in fundamental aspects of quantum mechanics and a resource for quantum technologies. While entanglement theory is well settled for distinguishable particles, there are five inequivalent approaches to entanglement of indistinguishable particles. We analyse the different definitions of indistinguishable particle entanglement in the light of the locality notion. This notion is specified by two steps: (i) the identification of subsystems by means of their local operators; (ii) the requirement that entanglement represent correlations between the above subsets of operators. We prove that three of the aforementioned five entanglement definitions are incompatible with any locality notion defined as above.
The impact of climate change in wheat and barley yields in the Iberian Peninsula
Authors: Bento Virgílio A. , Ribeiro Andreia F. S. , Russo Ana , Gouveia Célia M. , Cardoso Rita M. , Soares Pedro M. M.
Published: July 2021

The impact of climate change on wheat and barley yields in two regions of the Iberian Peninsula is here examined. Regression models are developed by using EURO-CORDEX regional climate model (RCM) simulations, forced by ERA-Interim, with monthly maximum and minimum air temperatures and monthly accumulated precipitation as predictors. Additionally, RCM simulations forced by different global climate models for the historical period (1972–2000) and mid-of-century (2042–2070; under the two emission scenarios RCP4.5 and RCP8.5) are analysed. Results point to different regional responses of wheat and barley. In the southernmost regions, results indicate that the main yield driver is spring maximum temperature, while further north a larger dependence on spring precipitation and early winter maximum temperature is observed. Climate change seems to induce severe yield losses in the southern region, mainly due to an increase in spring maximum temperature. On the contrary, a yield increase is projected in the northern regions, with the main driver being early winter warming that stimulates earlier growth. These results warn on the need to implement sustainable agriculture policies, and on the necessity of regional adaptation strategies.
Harnessing testing strategies and public health measures to avert COVID-19 outbreaks during ocean cruises
Authors: Chowell Gerardo , Dahal Sushma , Bono Raquel , Mizumoto Kenji
Published: July 2021

To ensure the safe operation of schools, workplaces, nursing homes, and other businesses during COVID-19 pandemic there is an urgent need to develop cost-effective public health strategies. Here we focus on the cruise industry which was hit early by the COVID-19 pandemic, with more than 40 cruise ships reporting COVID-19 infections. We apply mathematical modeling to assess the impact of testing strategies together with social distancing protocols on the spread of the novel coronavirus during ocean cruises using an individual-level stochastic model of the transmission dynamics of COVID-19. We model the contact network, the potential importation of cases arising during shore excursions, the temporal course of infectivity at the individual level, the effects of social distancing strategies, different testing scenarios characterized by the test’s sensitivity profile, and testing frequency. Our findings indicate that PCR testing at embarkation and daily testing of all individuals aboard, together with increased social distancing and other public health measures, should allow for rapid detection and isolation of COVID-19 infections and dramatically reducing the probability of onboard COVID-19 community spread. In contrast, relying only on PCR testing at embarkation would not be sufficient to avert outbreaks, even when implementing substantial levels of social distancing measures.
Handler familiarity helps to improve working performance during novel situations in semi-captive Asian elephants
Authors: Liehrmann Océane , Crawley Jennie A. H. , Seltmann Martin W. , Feillet Sherine , Nyein U. Kyaw , Aung Htoo Htoo , Htut Win , Lahdenperä Mirkka , Lansade Léa , Lummaa Virpi
Published: July 2021

Working animals spend hours each day in close contact with humans and require training to understand commands and fulfil specific tasks. However, factors driving cooperation between humans and animals are still unclear, and novel situations may present challenges that have been little-studied to-date. We investigated factors driving cooperation between humans and animals in a working context through behavioural experiments with 52 working semi-captive Asian elephants. Human-managed Asian elephants constitute approximately a third of the remaining Asian elephants in the world, the majority of which live in their range countries working alongside traditional handlers. We investigated how the familiarity and experience of the handler as well as the elephant’s age and sex affected their responses when asked to perform a basic task and to cross a novel surface. The results highlighted that when novelty is involved in a working context, an elephant’s relationship length with their handler can affect their cooperation: elephants who had worked with their handler for over a year were more willing to cross the novel surface than those who had a shorter relationship with their handler. Older animals also tended to refuse to walk on the novel surface more but the sex did not affect their responses. Our study contributes much needed knowledge on human-working animal relationships which should be considered when adjusting training methods and working habits.
Biological and environmental influences on motor coordination in Peruvian children and adolescents
Authors: Pereira Sara , Bustamante Alcibíades , Santos Carla , Hedeker Donald , Tani Go , Garganta Rui , Vasconcelos Olga , Baxter-Jones Adam , Katzmarzyk Peter T. , Maia José
Published: July 2021

This study investigated the associations between biological and environmental factors and gross-motor coordination (GMC) in Peruvian children and adolescents. The sample comprised 7401 boys and girls, aged 6–14 years, recruited from three geographical regions: sea-level, Amazon and high-altitude. Biological variables included age, sex, height, BMI, physical fitness, stunting, and maturational status. Environmental influences included geographical region and school characteristics. Gross-motor coordination was tested with the Körperkoordinationstest für Kinder and the data analyzed by multilevel logistic regression. Results showed a high prevalence of below normal GMC scores. Sex, age, geographical area, biological maturation, BMI (normal versus overweight/obesity), and stunting were all significant predictors of GMC. There was also an interaction between age, sex, and geographical area indicating that older girls who lived at sea-level and high-altitude were more likely to display below normal GMC scores. The school context was less important in predicting GMC problems than the interplay between biological characteristics and geographical region. These results suggest that early identification, as well as educational and pediatric care interventions, are of importance in reducing below normal GMC among Peruvian children and adolescents.
Intraoral scanners for capturing the palate and its relation to the dentition
Authors: Winkler Jonas , Gkantidis Nikolaos
Published: July 2021

Proper superimposition of intraoral scan generated 3D models enables detailed assessment of soft and hard tissue surface changes. This requires accurate 3D models and stable structures as superimposition references. In the maxilla, different reference areas have been proposed, mostly located at the palatal region. In this in vivo study we evaluated the precision of two intraoral scanners (TRIOS 3, 3Shape and CS 3600, Carestream) at the maxilla, focusing on the palate itself and also on its spatial relation to the dentition, following palatal superimposition. Precision was tested through the superimposition of repeated scans on the palate and the dental arch. Overall, the median precision of both scanners was high (< 0.1 mm). Scanner precision was comparable when the palatal area was tested individually. However, TRIOS 3 showed higher precision regarding the assessment of the dental arch, following superimposition of repeated models on the palate (median difference: approximately 40 μm). In few cases, local areas of higher imprecision were present for both scanners, exceeding 0.3 mm. Thus, scanner precision seems to be high in small, but slightly reduced considering larger areas, with differences between scanners. However, the effect on individual tooth position relative to the palate was for both scanners limited.
Author Correction: The slope of cerebral oxyhemoglobin oscillation is associated with vascular reserve capacity in large artery steno-occlusion
Authors: Kim Tae Jung , Kim Jae‑Myoung , Park Soo‑Hyun , Choi Jong‑Kwan , Bae Hyeon‑Min , Ko Sang‑Bae
Published: July 2021

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Pathways to sustaining tuna-dependent Pacific Island economies during climate change
Authors: Bell Johann D. , Senina Inna , Adams Timothy , Aumont Olivier , Calmettes Beatriz , Clark Sangaalofa , Dessert Morgane , Gehlen Marion , Gorgues Thomas , Hampton John , Hanich Quentin , Harden-Davies Harriet , Hare Steven R. , Holmes Glen , Lehodey Patrick , Lengaigne Matthieu , Mansfield William , Menkes Christophe , Nicol Simon , Ota Yoshitaka , Pasisi Coral , Pilling Graham , Reid Chis , Ronneberg Espen , Gupta Alex Sen , Seto Katherine L. , Smith Neville , Taei Sue , Tsamenyi Martin , Williams Peter
Published: July 2021

Climate-driven redistribution of tuna threatens to disrupt the economies of Pacific Small Island Developing States (SIDS) and sustainable management of the world’s largest tuna fishery. Here we show that by 2050, under a high greenhouse gas emissions scenario (RCP 8.5), the total biomass of three tuna species in the waters of ten Pacific SIDS could decline by an average of 13% (range = −5% to −20%) due to a greater proportion of fish occurring in the high seas. The potential implications for Pacific Island economies in 2050 include an average decline in purse-seine catch of 20% (range = −10% to −30%), an average annual loss in regional tuna-fishing access fees of US$90 million (range = −US$40 million to –US$140 million) and reductions in government revenue of up to 13% (range = −8% to −17%) for individual Pacific SIDS. Redistribution of tuna under a lower-emissions scenario (RCP 4.5) is projected to reduce the purse-seine catch from the waters of Pacific SIDS by an average of only 3% (range = −12% to +9%), indicating that even greater reductions in greenhouse gas emissions, in line with the Paris Agreement, would provide a pathway to sustainability for tuna-dependent Pacific Island economies. An additional pathway involves Pacific SIDS negotiating within the regional fisheries management organization to maintain the present-day benefits they receive from tuna, regardless of the effects of climate change on the distribution of the fish.
Complex population structure of the Atlantic puffin revealed by whole genome analyses
Authors: Kersten Oliver , Star Bastiaan , Leigh Deborah M. , Anker-Nilssen Tycho , Strøm Hallvard , Danielsen Jóhannis , Descamps Sébastien , Erikstad Kjell E. , Fitzsimmons Michelle G. , Fort Jérôme , Hansen Erpur S. , Harris Mike P. , Irestedt Martin , Kleven Oddmund , Mallory Mark L. , Jakobsen Kjetill S. , Boessenkool Sanne
Published: July 2021

The factors underlying gene flow and genomic population structure in vagile seabirds are notoriously difficult to understand due to their complex ecology with diverse dispersal barriers and extensive periods at sea. Yet, such understanding is vital for conservation management of seabirds that are globally declining at alarming rates. Here, we elucidate the population structure of the Atlantic puffin (Fratercula arctica) by assembling its reference genome and analyzing genome-wide resequencing data of 72 individuals from 12 colonies. We identify four large, genetically distinct clusters, observe isolation-by-distance between colonies within these clusters, and obtain evidence for a secondary contact zone. These observations disagree with the current taxonomy, and show that a complex set of contemporary biotic factors impede gene flow over different spatial scales. Our results highlight the power of whole genome data to reveal unexpected population structure in vagile marine seabirds and its value for seabird taxonomy, evolution and conservation.
Human embryonic stem cell-derived cardiomyocyte platform screens inhibitors of SARS-CoV-2 infection
Authors: Williams Thomas L. , Colzani Maria T. , Macrae Robyn G. C. , Robinson Emma L. , Bloor Stuart , Greenwood Edward J. D. , Zhan Jun Ru , Strachan Gregory , Kuc Rhoda E. , Nyimanu Duuamene , Maguire Janet J. , Lehner Paul J. , Sinha Sanjay , Davenport Anthony P.
Published: July 2021

Patients with cardiovascular comorbidities are more susceptible to severe infection with SARS-CoV-2, known to directly cause pathological damage to cardiovascular tissue. We outline a screening platform using human embryonic stem cell-derived cardiomyocytes, confirmed to express the protein machinery critical for SARS-CoV-2 infection, and a SARS-CoV-2 spike-pseudotyped virus system. The method has allowed us to identify benztropine and DX600 as novel inhibitors of SARS-CoV-2 infection in a clinically relevant stem cell-derived cardiomyocyte line. Discovery of new medicines will be critical for protecting the heart in patients with SARS-CoV-2, and for individuals where vaccination is contraindicated.
Local delivery to malignant brain tumors: potential biomaterial-based therapeutic/adjuvant strategies
Authors: Alghamdi Majed , Gumbleton Mark , Newland Ben
Published: July 2021

This review gives an overview of local drug delivery systems for use in glioblastoma therapeutics, offering insight into the developing field of oxygen-generating biomaterials and their potential to reverse hypoxia-associated radio-resistance.
Simple fabrication of Z-scheme MgIn2S4/Bi2WO6 hierarchical heterostructures for enhancing photocatalytic reduction of Cr(vi)
Authors: Dong Jiaqi , Hu Jianqiang , Liu Anyu , He Jiale , Huang Qingling , Zeng Yanru , Gao Wenjing , Yang Zhen , Zhang Yongcai , Zhou Yong , Zou Zhigang
Published: July 2021

Direct Z-scheme MgIn2S4/Bi2WO6 hierarchical heterostructures were simply fabricated, exhibiting distinctly enhanced photocatalytic activity for Cr(vi) reduction under simulated sunlight irradiation.
Oxyresveratrol inhibits human colon cancer cell migration through regulating epithelial–mesenchymal transition and microRNA
Authors: Lin Ting-Ann , Lin Wei-Sheng , Chou Ya-Chun , Nagabhushanam Kalyanam , Ho Chi-Tang , Pan Min-Hisung
Published: July 2021

The major cause of death in colorectal cancer (CRC) patients is metastasis.
N-Aryl mercaptoacetamides as potential multi-target inhibitors of metallo-β-lactamases (MBLs) and the virulence factor LasB from Pseudomonas aeruginosa
Authors: Yahiaoui Samir , Voos Katrin , Haupenthal Jörg , Wichelhaus Thomas A. , Frank Denia , Weizel Lilia , Rotter Marco , Brunst Steffen , Kramer Jan S. , Proschak Ewgenij , Ducho Christian , Hirsch Anna K. H.
Published: July 2021

Simultaneous inhibition of metallo-β-lactamases (MBLs) and virulence factors such as LasB from Pseudomonas aeruginosa offers a new approach to combat antibiotic-resistant pathogens.
Boosting nanomedicine performance by conditioning macrophages with methyl palmitate nanoparticles
Authors: Palomba Roberto , di Francesco Martina , di Francesco Valentina , Piccardi Federica , Catelani Tiziano , Ferreira Miguel , Palange Anna Lisa , Decuzzi Paolo
Published: July 2021

Methyl Palmitate Nanoparticles (MPN) boost the tumor accumulation and chemotherapeutic efficacy of nanomedicines by transiently and reversibly inhibiting the phagocytic properties of tissue-resident macrophages.
Ni80Fe20 nanotubes with optimized spintronic functionalities prepared by atomic layer deposition
Authors: Giordano Maria Carmen , Escobar Steinvall Simon , Watanabe Sho , Fontcuberta i Morral Anna , Grundler Dirk
Published: July 2021

Permalloy Ni80Fe20 is one of the key magnetic materials in the field of magnonics.
Caged structural water molecules emit tunable brighter colors by topological excitation
Authors: Yang Tai-Qun , Hu Xiao-Dan , Shan Bing-Qian , Peng Bo , Zhou Jia-Feng , Zhang Kun
Published: July 2021

Structural water molecules caged in microporous zeolites display tunable bright colors with unprecedented ultra-long lifetimes up to several seconds by the spatial interaction of adjacent O p orbitals.
Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study
Authors: Sysoeva Alexandra A. , Novikov Alexander S. , Il'in Mikhail V. , Suslonov Vitalii V. , Bolotin Dmitrii S.
Published: July 2021

The most promising types of iodoazolium compounds exhibiting high catalytic activity toward halogen abstraction and carbonyl activation are highlighted.
Reversible polycondensations outside the Jacobson–Stockmayer theory and a new concept of reversible polycondensations
Authors: Kricheldorf Hans R. , Weidner Steffen. M. , Falkenhagen Jana
Published: July 2021

Reversible polycondensations exist involving intermolecular transesterification in the absence of back-biting, which may be understood as part of a so-called ‘polycondensation triangle’ based on the definition of three polycondensation classes.
Carbohydrate–lectin recognition of well-defined heterogeneous dendronized glycopolymers: systematic studies on the heterogeneity in glycopolymer–lectin binding
Authors: Wang Xingyou , Wang Mengtong , Wang Caiyun , Deng Wei , Liu Meina
Published: July 2021

A platform for achieving dendronized heteroglycopolymers via gradient CuAAC click reaction and PPM was developed. Further systematic studies revealed the synergistic effect of heterogeneity plays a crucial role in glycopolymer–lectin binding.
A unified fluorescence quenching mechanism of tetrazine-based fluorogenic dyes: energy transfer to a dark state
Authors: Chi Weijie , Huang Lu , Wang Chao , Tan Davin , Xu Zhaochao , Liu Xiaogang
Published: July 2021

The energy transfer to a dark state (ETDS) mechanism rationalizes the fluorescence quenching of tetrazine-based fluorogenic probes.
Access to benzo-fused aza[7]helicene via unexpected indolization of alkyne-amine
Authors: Zhu Guanxing , Zhang Gang
Published: July 2021

An efficient base-mediated indolization of alkyne-amine for the synthesis of quinolone-fused indole was developed and further applied to synthesize di- and triaza[7]helicenes bearing two and three pentagons, respectively.
Silane coatings modified with hydroxyapatite nanoparticles to enhance the biocompatibility and corrosion resistance of a magnesium alloy
Authors: Nikbakht Aida , Dehghanian Changiz , Parichehr Rasoul
Published: July 2021

Incorporation of hydroxyapatite nanoparticles in silane coatings improves both corrosion resistance and cell viability on magnesium AZ31 implants.
Dynamic clock generator and memory mass device using a quantum ring driven by three-color laser fields
Authors: Cricchio Dario , Fiordilino Emilio
Published: July 2021

We study the behaviour and applications of a quantum ring under a three-color laser field.
Estimating the dielectric constant of BaTiO3–polymer nanocomposites by a developed Paletto model
Authors: Liu Xue , Ji Mingbo , Shao Jiang
Published: July 2021

A developed model for estimating the dielectric permittivity of BaTiO3–polymer nanocomposites is proposed by considering the influence of the interphase.
Mn4+-activated oxyfluoride K3TaOF6 red phosphor with intense zero phonon line for warm white light-emitting diodes
Authors: Wu Jiao , Wang Bo , Liu Zhiyuan , Zhang Kang , Zeng Qingguang
Published: July 2021

The Mn4+-doped K3TaOF6 red phosphor presents an obvious intense zero photon line emission and the color purity as high as 96.4% under 470 nm light irradiation.
Accelerating the insertion reactions of (NHC)Cu–H via remote ligand functionalization
Authors: Speelman Amy L. , Tran Ba L. , Erickson Jeremy D. , Vasiliu Monica , Dixon David A. , Bullock R. Morris
Published: July 2021

Remote modification of an N-heterocyclic carbene ligand with bulky or electron-rich groups in [(NHC)Cu(μ-H)]2 increases the rate of substrate insertion, which kinetics studies suggest arises from changes in the Cu–H monomer–dimer equilibrium.
“Click-switch” – one-step conversion of organic azides into photochromic diarylethenes for the generation of light-controlled systems
Authors: Becht Steffy , Sen Reena , Büllmann Simon M. , Dreuw Andreas , Jäschke Andres
Published: July 2021

New photochromic diarylethenes are reported in which one aryl ring is a 1,2,3-triazole that is formed by “click” chemistry between an azide on the target and a matching alkyne–cyclopentene–thiophene component.
Organocatalytic asymmetric formal oxidative coupling for the construction of all-aryl quaternary stereocenters
Authors: Li Zhiyang , Li Yichen , Li Xingguang , Wu Mandi , He Ming-Liang , Sun Jianwei
Published: July 2021

A one-pot oxidation of racemic triarylmethanes to form para-quinone methides followed by enantioselective construction of all-aryl quaternary stereocenters has been developed.
Benefits of active site proximity in Cu@UiO-66 catalysts for efficient upgrading of ethanol to n-butanol
Authors: Zhou Jian , He Yaohui , Xue Bing , Cheng Yunhui , Zhou Danfeng , Wang Dong , He Yajun , Guan Weixin , Fang Kegong , Zhang Lijun , Ni Jun , Li Xiaonian
Published: July 2021

The proximity of Cu metal sites and Lewis acid–oxygen vacancy pairs (Zr3–□) dictates the catalytic performance of the upgrading of ethanol to n-butanol.
Fast water transport through sub-5 nm polyamide nanofilms: the new upper-bound of the permeance–selectivity trade-off in nanofiltration
Authors: Sarkar Pulak , Modak Solagna , Ray Santanu , Adupa Vasista , Reddy K. Anki , Karan Santanu
Published: July 2021

A sub-5 nm thick polyamide nanofilm composite membrane establishes the global upper-bound of the permeance–selectivity trade-off for the nanofiltration membranes.
A proposal for using molecular spin qudits as quantum simulators of light–matter interactions
Authors: Tacchino F. , Chiesa A. , Sessoli R. , Tavernelli I. , Carretta S.
Published: July 2021

Molecular spin qudits provide an ideal platform to simulate strong light-matter interactions. We propose a possible realization of this setup, consisting of a spin s = 1/2 and S > 1 transition metal ions dimer, solely controlled by microwave pulses.
Swelling-processed high luminescent organic perovskite with superior stability
Authors: Wang Tianhao , Song Ruofeng , Lv Yujie , Gu Dawei , Yang Ying , Liu Wei , Chen Feng
Published: July 2021

A two-step swelling method synthesized CH3NH3PbX3 perovskite, which is stable under high moisture, oxygen plasma treatment, and extreme acid-alkali environment.
Design optimization of CsPbBr3 nanocrystals into zeolite Beta composites as ultra-stable green emitters for backlight display applications
Authors: Li Bohan , Zhang Yuchi , Xu Yan , Xia Zhiguo
Published: July 2021

CsPbBr3 nanocrystals were encapsulated into zeolite Beta via a high temperature solid-state method demonstrating enhanced luminescent stability.
Cold air plasma: A potential strategy for inducing apoptosis of rheumatoid arthritis fibroblast‐like synoviocytes
Authors: Ding Chengbiao , Chen Chao , Ouyang Wenchong , Liu Qi , Lin Lin , Wu Zhengwei
Published: July 2021

Rheumatoid arthritis (RA) is an autoimmune disease of the joints characterised by synovial hyperplasia and chronic inflammation. Rheumatoid arthritis fibroblast‐like synoviocytes (RA‐FLS) cells are the dominant cell type in the hyperplastic synovial membrane, which play a key role in the pathogenesis of RA. They can invade cartilage, cause inflammation, destroy joints, and show tumour‐like anti‐apoptosis characteristics. Thus, the purpose of this study is to investigate the effect of cold air plasma (CAP) on RA‐FLS cells. The results showed that CAP treatment for 120 s could significantly reduce the viability of RA‐FLS cells, increase the content of intracellular reactive oxygen species (ROS), and significantly down‐regulate the ratio of apoptosis‐related protein Bcl‐2 to Bax. In this study, a novel approach of inducing apoptosis in RA‐FLS cells using CAP was proposed, which may provide a new choice for joint targeting therapy of RA.
Effects of dynamic deformation of pendant water drops on the electric field between hollow porcelain insulator sheds under extreme rainfall
Authors: Sun Yijie , Yang Lin , Shang Gaofeng , Kuang Zhiqiang , Liao Yifan , Hao Yanpeng , Li Licheng
Published: July 2021

Hollow porcelain insulators in substations are frequently confronted with rain flashovers under extreme rainfall. This study aims to investigate the spatial and temporal variation of electric fields between hollow porcelain insulator sheds affected by dynamic deformation of pendant water drops and effects of the dimensionless number of fluids, the Weber number (We) and the electric Bond number (BoE), on it for influencing factors' analysis. Flow‐electric field coupling simulations were carried out to compute the magnitude and the position of AC electric fields between the sheds. The results show that the maximum electric field at a point in time (Etmax) increases significantly after the breakup of the pendant water drop, and its position alters accordingly. For low We and BoE, the global maximum electric field (Egmax) increases with increasing We and BoE, respectively. It is much closer to the adjacent sheds and occurs later than Etmax at the breakup of the pendant water drop (Ebmax). By contrast, Egmax decreases in different degrees at high We and BoE, respectively. There is little difference between Egmax and Ebmax in the position and the occurring time. The influence mechanism on the maximum electric field and discharges and the relationship between discharges induced by the pendant water drop and rain flashover are discussed.
The improved fault location method for flexible direct current grid based on clustering and iterating algorithm
Authors: Ma Chenyang , Li Bin , He Jiawei , Li Ye , Mao Qiyang , Wang Shuai , Li Guanzheng , Hu Zepeng
Published: July 2021

The fault location method based on the natural frequency of the fault travelling wave has outstanding superiority in high‐voltage dc system, because of high operation speed, acceptable sampling rate, and so on. However, in flexible dc grid, the natural‐frequency characteristic is quite different from that in conventional high‐voltage dc system, meaning the existing fault location method cannot be directly used. This paper analyses the distance‐frequency characteristics in different stages of fault period (from fault occurrence to fault isolation) in flexible dc grid, to find a suitable stage for fault location. On the basis of this, the improved fault location method based on clustering and iterating algorithms is proposed. Compared with the traditional method which directly uses the multiple signal classification algorithm to estimate the natural frequency for fault location, the proposed method can effectively eliminate the large error caused by signal dimension fluctuation and false spectrum peak of multiple signal classification algorithm. Finally, simulation cases are carried out to prove the feasibility and superiority of the proposed method.
On articulated plates with micro-slits to tackle low-frequency noise
Authors: D’Elia Massimo Emiliano , Humbert Thomas , Aurégan Yves
Published: July 2021

In recent years, new concepts of acoustic absorbers dedicated to the reduction of low-frequency noise have been developed. Among them, liners with moving parts, such as membrane-based liners, have been an object of particular interest. In the present paper, we propose a liner concept based on a cantilever beam made of articulated plates with micro-slits. Compared to membrane technologies, these micro-slits introduce a small leakage from the backing cavity that reduces the high compressibility effects occurring at very low frequencies in a small cavity. An acoustic liner including an ensemble of such articulated plates has been fabricated and characterized for grazing acoustic incidence in absence and in presence of flow. Measurements in an impedance tube at normal incidence have also been performed, and perfect absorption is obtained at a frequency where the liner thickness corresponds to 1/16th of the acoustic wavelength. A new and simple model is proposed to predict the attenuation of this type of acoustic treatment. The results are in good agreement with the measurements, indicating a correct identification of the physical phenomena here at stake.
Gauge-Looper integrated optimal control for hot strip finishing mills based on sliding mode control
Authors: Fang-Chen Yin , Hong-Wei Shi
Published: July 2021

Gauge-Looper and tension are controlled independently in the conventional control strategies, which are not able to deal with the external disturbance. Many researchers have proposed and applied a variety of control schemes for this problem, but the increasingly strict market demand for strip quality requires further improvements. This work describes a sliding mode control (SMC) strategy that realizes the optimal control of a automatic Gauge control and Looper control integrated system. Firstly, a state-space model of Gauge-Looper integrated system was established based on a 1700 mm tandem hot mill. Then, In order to achieve the desired dynamical performance of Gauge-Looper integrated system, the sliding mode surface and control law of SMC controller was designed. Simulation experiments for a traditional PID controller and the proposed SMC controller were conducted using MATLAB/Simulink software. The simulation results show that when the system is disturbed, the traditional controller produces a Gauge fluctuation of 0.136 mm and tension fluctuation of 1.177 MPa, which is unacceptable in hot strip mills. The SMC controller restricts the Gauge fluctuation to less than 0.047 mm, and the tension fluctuation is less than 0.382 MPa in all cases.
Künstliche Intelligenz und Next Generation Sequencing
Authors: Haas Rainer , Jäger Paul S.
Published: July 2021

Mit diesem Artikel möchten wir dem Leser verdeutlichen, wie in den letzten Jahrzehnten dank der Fortschritte in der Molekularbiologie neue medizinisch relevante Erkenntnisse bei myeloischen Neoplasien gewonnen wurden. Das wachsende Verständnis der zugrundeliegenden Pathophysiologie ist auf die Identifizierung spezifischer genomischer Veränderungen zurückzuführen und liefert uns sehr empfindliche Werkzeuge für die Diagnostik, Prognoseabschätzung und das Therapiemonitoring. Zusätzlich ebnet uns die Identifizierung bestimmter molekularer Zielstrukturen den Weg zu einer individualisierten oder personalisierten Therapie. Insbesondere die rasche Entwicklung neuer Sequenzierungstechniken für das menschliche Genom wie Next Generation Sequencing hat zu diesem Fortschritt beigetragen. Einhergehend mit diesem Fortschritt, stehen wir jedoch auch vor neuen Herausforderungen hinsichtlich der Interpretation der gewonnenen Daten. In jüngster Zeit haben uns neue Auswertungsverfahren, die sich unter anderem bei Methoden aus dem Gebiet der künstlichen Intelligenz bedienen, Werkzeuge zur Verfügung gestellt, um die komplexen Wechselwirkungen von genomischen Veränderungen, Krankheitsverlauf und weiteren Faktoren genauer analysieren zu können und welche in Zukunft für den Kliniker an Relevanz gewinnen können.
Developing China’s workforce skill taxonomy reveals extent of labor market polarization
Authors: Xu Weipan , Qin Xiaozhen , Li Xun , Chen Haohui , Frank Morgan , Rutherford Alex , Reeson Andrew , Rahwan Iyad
Published: July 2021

China, the world’s second largest economy, is transitioning into an advanced, knowledge-based economy after four decades of rapid economic development. However, China still lacks a detailed understanding of the skills that underly the Chinese labor force, and the development and spatial distribution of these skills. Similar data has proven essential in other contexts; for example, the US standardized skill taxonomy, Occupational Information Network (O*NET), played an important role in understanding the dynamics of manufacturing and knowledge-based work, and the potential risks from automation and outsourcing. Here, we use Machine Learning techniques to bridge this gap, creating China’s first workforce skill taxonomy, and map it to O*NET. This enables us to reveal workforce skill polarization into social-cognitive skills and sensory-physical skills, and to explore China’s regional inequality in light of workforce skills, and compare it to traditional metrics such as education. We build an online tool for the public and policy makers to explore the skill taxonomy: skills.sysu.edu.cn. We also make the taxonomy dataset publicly available for other researchers.
Coupling of hair cell oscillations in the inner ear determines certain properties of hearing
Authors: Bandari Anashe
Published: July 2021

The degree of synchronization results in a tradeoff between noise reduction and sensitivity to a larger frequency range.
Integrated physics package of micromercury trapped ion clock with 10−14-level frequency stability
Authors: Hoang Thai M. , Chung Sang K. , Le Thanh , Prestage John D. , Yi Lin , Tjoelker Robert L. , Park Sehyun , Park Sung-Jin , Eden J. Gary , Holland Christopher , Yu Nan
Published: July 2021

Mercury trapped ion clocks have demonstrated great long-term frequency stability and robustness. In this paper, we report a demonstration of an integrated 100-cc physics package in an effort to develop a micromercury trapped ion clock with high frequency stability. The physics package consists of a sealed 30-cc vacuum tube with one layer of magnetic shielding, light source, and detector assembly. A field emitter array and a 194-nm microplasma lamp were employed together with a microtrap tube to reduce the size and power consumption for a mercury trapped ion clock. We show that the 100-cc physics package is capable of providing a fractional frequency stability of 1×10−11τ−1/2 down to 5×10−14 after a few hours of integration. We also show a set of environmental sensitivity evaluations as well as the clock frequency retrace.
Terawatt attosecond x-ray source driven by a plasma accelerator
Authors: Emma C. , Xu X. , Fisher A. , Robles R. , MacArthur J. P. , Cryan J. , Hogan M. J. , Musumeci P. , White G. , Marinelli A.
Published: July 2021

Plasma accelerators can generate ultra-high-brightness electron beams that open the door to light sources with a smaller physical footprint and properties un-achievable with conventional accelerator technology. In this paper, we show that electron beams from Plasma WakeField Accelerators can generate few-cycle coherent tunable soft x-ray pulses with TW peak power and a duration of tens of attoseconds, an order of magnitude more powerful, shorter, and with better stability than state-of-the-art X-ray Free Electron Lasers (XFELs). Such a light source would significantly enhance the ability to experimentally investigate electron dynamics on ultrafast timescales, having a broad-ranging impact across multiple scientific fields. Rather than starting from noise as in typical XFELs, the x-ray emission in this approach is driven by coherent radiation from a pre-bunched, high peak current electron beam of attosecond duration. This relaxes the restrictive tolerances that have hindered progress toward utilizing plasma accelerators as coherent x-ray drivers thus far, presenting a new paradigm for advanced accelerator light source applications.
Exploring the underlying mechanism of acoustic radiation force on a sphere in a fluid-filled rigid tube
Authors: Shi Jingyao , Li Shuyuan , Zhang Guangbin , Zhang Xiaofeng
Published: July 2021

The propagation of sound waves in a fluid-filled rigid tube has potential application in acoustic particle-positioning, valuable reagent recovery, and noninvasive manipulation of targets. The interaction between sound waves and targets causes momentum transport, and the acoustic radiation force is motivated to move and rotate the targets. Generally, acoustic radiation force is related to sound scattering of the target. The relationship between acoustic radiation force and the scattering pattern will play a positive role in better explaining the phenomenon of and changed trend in acoustic radiation force acting on a particle in a tube and in predicting the acoustic control system in a tube. This paper studies the interactions between a plane sound wave and a sphere in a fluid-filled rigid tube and tries to explore the relationship between acoustic radiation force and the dimensionless complex scattering pattern. The spherical particle with different materials is studied for Rayleigh scattering and Mie-like scattering. Simulation results show that there is a certain relationship between the acoustic radiation force and the scattering pattern for a spherical particle. At the resonance frequency, which corresponds to the natural frequencies of the vibration of fluid filled in the cavity with the rigid wall, both acoustic radiation force and the backscattering form function show identical resonance characteristics. At Rayleigh scattering and Mie-like scattering regimes, when the backscattering is greater than the forward scattering, acoustic radiation forces show an increasing trend compared with the dimensional frequency. However, with the increase in dimensionless frequency, the acoustic radiation force does not respond to the forward scattering except the resonance positions in the transition region from Mie-like scattering regimes to the geometric scattering regimes. When a negative force occurs near the resonance position, the scattering in the back hemisphere is weaker than that of the front hemisphere. This study will help predict the various behaviors of radiation force using the measured backscattering echo and the forward scattering wave, and it can provide reference to the control of the acoustic manipulation system effectively and precisely.
Correlation between photoluminescence and antiferromagnetic spin order in strongly correlated YMnO3 ferroelectric epitaxial thin film
Authors: Miura K. , Kiriya D. , Yoshimura T. , Fujimura N.
Published: July 2021

The electron excitation mechanism and the spin accompanied by electron transition in a multiferroic YMnO3 epitaxial thin film were studied using photoluminescence (PL) spectroscopy. The thin film exhibits an intra-atomic transition of Mn3+ and the A1 optical coherent phonon. This study particularly focuses on the correlation between the electron transition corresponding to the on-site Coulomb energy and antiferromagnetic spin order. To clarify the complex excitation mechanism, the excitation energy and temperature dependences of the PL were analyzed. The key finding was that the intensities of the PL band at 1.43 eV increase as the excitation energy approaches the absorption peak energy corresponding to the on-site Coulomb energy and as the temperature decreases below 80 K, corresponding to the Néel temperature. These results suggest that the PL band is mediated by the spin–flip and relaxation processes.
Time-delayed and stochastic effects in a predator–prey model with ratio dependence and Holling type III functional response
Authors: Blyuss K. B. , Kyrychko S. N. , Kyrychko Y. N.
Published: July 2021

In this article, we derive and analyze a novel predator–prey model with account for maturation delay in predators, ratio dependence, and Holling type III functional response. The analysis of the system’s steady states reveals conditions on predation rate, predator growth rate, and maturation time that can result in a prey-only equilibrium or facilitate simultaneous survival of prey and predators in the form of a stable coexistence steady state, or sustain periodic oscillations around this state. Demographic stochasticity in the model is explored by means of deriving a delayed chemical master equation. Using system size expansion, we study the structure of stochastic oscillations around the deterministically stable coexistence state by analyzing the dependence of variance and coherence of stochastic oscillations on system parameters. Numerical simulations of the stochastic model are performed to illustrate stochastic amplification, where individual stochastic realizations can exhibit sustained oscillations in the case, where deterministically the system approaches a stable steady state. These results provide a framework for studying realistic predator–prey systems with Holling type III functional response in the presence of stochasticity, where an important role is played by non-negligible predator maturation delay.
Mutual information analysis of the dynamic correlation between side chains in proteins
Authors: Miyashita Naoyuki , Yonezawa Yasushige
Published: July 2021

Protein dynamics play an essential role in function regulation. In recent years, many experimental and theoretical studies have shown that changes in protein fluctuations in the backbone and side chains fulfill a pivotal role associated with amino acid mutations, chemical modifications, and ligand binding. The dynamic correlations between protein side chains have not been sufficiently studied, and no reliable analysis method has been available so far. Therefore, we developed a method to evaluate the dynamic correlation between protein side chains using mutual information and molecular dynamics simulations. To eliminate the structural superposition errors dealing with conventional analysis methods, and to accurately extract the intrinsic fluctuation properties of the side chains, we employed distance principal component analysis (distPCA). The motion of the side chain was then projected onto the eigenvector space obtained by distPCA, and the mutual information between the projected motions was calculated. The proposed method was then applied to a small protein “eglin c” and the mutants. The results show that even a single mutation significantly changed the dynamic correlations and also suggest that the dynamic change is deeply related to the stability. Those results indicate that our developed method could be useful for analyzing the molecular mechanism of allosteric communication in proteins.
Fundamental miniaturization limits for MOSFETs with a monolayer MoS2 channel
Authors: Strikha Maksym V. , Yelisieiev Mykola , Morozovska Anna N.
Published: July 2021

We propose a theoretical model for describing the operation of a field-effect transistor (FET) with a MoS2 monolayer channel, which allows us to obtain an analytical approximation of the potential in the channel, that depends on the drain and gate voltages. On this basis, we make estimates for the minimum channel lengths due to the fundamental restriction of quantum tunneling through the barrier. It is shown that the relatively large effective electron mass in the MoS2 monolayer allows us to predict the creation of devices with channels of a significantly shorter (2.5–3 nm) length than in traditional silicon MOSFETs. The ultra-short channel and high enough mobility on the hafnium oxide substrate, of the order of that of silicon, make the transistor promising for the ultra-fast electronics, and, in particular, potentially suitable for 5G devices.
Quick FAQ’s about the NGSS for Physics Teachers
Authors:   AAPT
Published: July 2021

The NGSS are best understood in the context of the National Academy’s Framework for K-12 Science Education. It is highly suggested that teachers and administrators read the Framework first before attempting to implement the standards.