bluuebunny/crossref_metadata_2025 huggingface dataset:
Optoelectronic system and device integration for quantum-dot light-emitting diode white lighting with computational design framework
Authors: Samarakoon Chatura , Choi Hyung Woo , Lee Sanghyo , Fan Xiang-Bing , Shin Dong-Wook , Bang Sang Yun , Jo Jeong-Wan , Ni Limeng , Yang Jiajie , Kim Yoonwoo , Jung Sung-Min , Occhipinti Luigi G. , Amaratunga Gehan A. J. , Kim Jong Min
Published: August 2022

We propose a computational design framework to design the architecture of a white lighting system having multiple pixelated patterns of electric-field-driven quantum dot light-emitting diodes. The quantum dot of the white lighting system has been optimised by a system-level combinatorial colour optimisation process with the Nelder-Mead algorithm used for machine learning. The layout of quantum dot patterns is designed precisely using rigorous device-level charge transport simulation with an electric-field dependent charge injection model. A theoretical maximum of 97% colour rendering index has been achieved with red, green, cyan, and blue quantum dot light-emitting diodes as primary colours. The white lighting system has been fabricated using the transfer printing technique to validate the computational design framework. It exhibits excellent lighting performance of 92% colour rendering index and wide colour temperature variation from 1612 K to 8903 K with only the four pixelated quantum dots as primary.
Dynamics of a national Omicron SARS-CoV-2 epidemic during January 2022 in England
Authors: Elliott Paul , Eales Oliver , Bodinier Barbara , Tang David , Wang Haowei , Jonnerby Jakob , Haw David , Elliott Joshua , Whitaker Matthew , Walters Caroline E. , Atchison Christina , Diggle Peter J. , Page Andrew J. , Trotter Alexander J. , Ashby Deborah , Barclay Wendy , Taylor Graham , Ward Helen , Darzi Ara , Cooke Graham S. , Chadeau-Hyam Marc , Donnelly Christl A.
Published: August 2022

Rapid transmission of the SARS-CoV-2 Omicron variant has led to record-breaking case incidence rates around the world. Since May 2020, the REal-time Assessment of Community Transmission-1 (REACT-1) study tracked the spread of SARS-CoV-2 infection in England through RT-PCR of self-administered throat and nose swabs from randomly-selected participants aged 5 years and over. In January 2022, we found an overall weighted prevalence of 4.41% (n = 102,174), three-fold higher than in November to December 2021; we sequenced 2,374 (99.2%) Omicron infections (19 BA.2), and only 19 (0.79%) Delta, with a growth rate advantage for BA.2 compared to BA.1 or BA.1.1. Prevalence was decreasing overall (reproduction number R = 0.95, 95% credible interval [CrI], 0.93, 0.97), but increasing in children aged 5 to 17 years (R = 1.13, 95% CrI, 1.09, 1.18). In England during January 2022, we observed unprecedented levels of SARS-CoV-2 infection, especially among children, driven by almost complete replacement of Delta by Omicron.
Teixobactin kills bacteria by a two-pronged attack on the cell envelope
Authors: Shukla Rhythm , Lavore Francesca , Maity Sourav , Derks Maik G. N. , Jones Chelsea R. , Vermeulen Bram J. A. , Melcrová Adéla , Morris Michael A. , Becker Lea Marie , Wang Xiaoqi , Kumar Raj , Medeiros-Silva João , van Beekveld Roy A. M. , Bonvin Alexandre M. J. J. , Lorent Joseph H. , Lelli Moreno , Nowick James S. , MacGillavry Harold D. , Peoples Aaron J. , Spoering Amy L. , Ling Losee L. , Hughes Dallas E. , Roos Wouter H. , Breukink Eefjan , Lewis Kim , Weingarth Markus
Published: August 2022

Antibiotics that use novel mechanisms are needed to combat antimicrobial resistance1–3. Teixobactin4 represents a new class of antibiotics with a unique chemical scaffold and lack of detectable resistance. Teixobactin targets lipid II, a precursor of peptidoglycan5. Here we unravel the mechanism of teixobactin at the atomic level using a combination of solid-state NMR, microscopy, in vivo assays and molecular dynamics simulations. The unique enduracididine C-terminal headgroup of teixobactin specifically binds to the pyrophosphate-sugar moiety of lipid II, whereas the N terminus coordinates the pyrophosphate of another lipid II molecule. This configuration favours the formation of a β-sheet of teixobactins bound to the target, creating a supramolecular fibrillar structure. Specific binding to the conserved pyrophosphate-sugar moiety accounts for the lack of resistance to teixobactin4. The supramolecular structure compromises membrane integrity. Atomic force microscopy and molecular dynamics simulations show that the supramolecular structure displaces phospholipids, thinning the membrane. The long hydrophobic tails of lipid II concentrated within the supramolecular structure apparently contribute to membrane disruption. Teixobactin hijacks lipid II to help destroy the membrane. Known membrane-acting antibiotics also damage human cells, producing undesirable side effects. Teixobactin damages only membranes that contain lipid II, which is absent in eukaryotes, elegantly resolving the toxicity problem. The two-pronged action against cell wall synthesis and cytoplasmic membrane produces a highly effective compound targeting the bacterial cell envelope. Structural knowledge of the mechanism of teixobactin will enable the rational design of improved drug candidates.
A mitotic chromatin phase transition prevents perforation by microtubules
Authors: Schneider Maximilian W. G. , Gibson Bryan A. , Otsuka Shotaro , Spicer Maximilian F. D. , Petrovic Mina , Blaukopf Claudia , Langer Christoph C. H. , Batty Paul , Nagaraju Thejaswi , Doolittle Lynda K. , Rosen Michael K. , Gerlich Daniel W.
Published: August 2022

Dividing eukaryotic cells package extremely long chromosomal DNA molecules into discrete bodies to enable microtubule-mediated transport of one genome copy to each of the newly forming daughter cells1–3. Assembly of mitotic chromosomes involves DNA looping by condensin4–8 and chromatin compaction by global histone deacetylation9–13. Although condensin confers mechanical resistance to spindle pulling forces14–16, it is not known how histone deacetylation affects material properties and, as a consequence, segregation mechanics of mitotic chromosomes. Here we show how global histone deacetylation at the onset of mitosis induces a chromatin-intrinsic phase transition that endows chromosomes with the physical characteristics necessary for their precise movement during cell division. Deacetylation-mediated compaction of chromatin forms a structure dense in negative charge and allows mitotic chromosomes to resist perforation by microtubules as they are pushed to the metaphase plate. By contrast, hyperacetylated mitotic chromosomes lack a defined surface boundary, are frequently perforated by microtubules and are prone to missegregation. Our study highlights the different contributions of DNA loop formation and chromatin phase separation to genome segregation in dividing cells.
A full year of turbulence measurements from a drift campaign in the Arctic Ocean 2019–2020
Authors: Schulz Kirstin , Mohrholz Volker , Fer Ilker , Janout Markus , Hoppmann Mario , Schaffer Janin , Koenig Zoé
Published: August 2022

Ocean turbulent mixing is a key process in the global climate system, regulating ocean circulation and the uptake and redistribution of heat, carbon, nutrients, oxygen and other tracers. In polar oceans, turbulent heat transport additionally affects the sea ice mass balance. Due to the inaccessibility of polar regions, direct observations of turbulent mixing are sparse in the Arctic Ocean. During the year-long drift expedition “Multidisciplinary drifting Observatory for the Study of Arctic Climate” (MOSAiC) from September 2019 to September 2020, we obtained an unprecedented data set of vertical profiles of turbulent dissipation rate and water column properties, including oxygen concentration and fluorescence. Nearly 1,700 profiles, covering the upper ocean down to approximately 400 m, were collected in sets of 3 or more consecutive profiles every day, and complemented with several intensive sampling periods. This data set allows for the systematic assessment of upper ocean mixing in the Arctic, and the quantification of turbulent heat and nutrient fluxes, and can help to better constrain turbulence parameterizations in ocean circulation models.
Histopathological evaluation of a retinoic acid eluting stent in a rabbit iliac artery model
Authors: Samara Ioanna , Katsouras Christos S. , Semertzioglou Arsen , Vratimos Athanassios , Moula Amalia I. , Dimitriou Constantinos A. , Theofanis Michail , Papadimitropoulou Triantafyllia , Bouratzis Vasileios , Karanasiou Georgia , Fotiadis Dimitrios , Michalis Lampros K. , Moulas Anargyros N.
Published: August 2022

This study aimed to evaluate the safety and efficacy of innovative retinoic acid (RA) eluting stents with bioabsorbable polymer. Sixty stents divided in ten groups were implanted in the iliac arteries of 30 rabbits. Two polymers (“A”, poly (lactic-co-glycolic acid) and “B”, polylactic acid), and three doses (“Low”, “Medium” and “High”) of RA (groups: AL, AM, AH, BL, BM, BH) were used on cobalt chromium stents (Rontis Corporation), one group of bare stent (C), one group (D) of Everolimus eluting stent (Xience-Pro, Abbot Vascular), and two groups of Rontis Everolimus eluting stents coated with polymer A (EA) and B (EB). Treated arteries were explanted after 4 weeks, processed by methyl methacrylate resin and evaluated by histopathology. None of the implanted stents was related with thrombus formation or extensive inflammation. Image analysis showed limited differences between groups regarding area stenosis (BH, D and EB groups had the lower values). Group BH had lower intimal mean thickness than AH (105.1 vs 75.3 μm, p = 0.024). Stents eluting RA, a non-cytotoxic drug, were not related with thrombus formation and had an acceptable degree of stenosis 4 weeks post implantation. RA dose and type of polymer may play role in the biocompatibility of the stents.
A time-series approach to mapping livestock density using household survey data
Authors: Meisner Julianne , Kato Agapitus , Lemerani Marshall , Miaka Erick Mwamba , Ismail Acaga Taban , Wakefield Jonathan , Rowhani-Rahbar Ali , Pigott David , Mayer Jonathan , Rabinowitz Peter
Published: August 2022

More than one billion people rely on livestock for income, nutrition, and social cohesion, however livestock keeping can facilitate disease transmission and contribute to climate change. While data on the distribution of livestock have broad utility across a range of applications, efforts to map the distribution of livestock on a large scale are limited to the Gridded Livestock of the World (GLW) project. We present a complimentary effort to map the distribution of cattle and pigs in Malawi, Uganda, Democratic Republic of Congo, and South Sudan. In contrast to GLW, which uses dasymmetric modeling applied to census data to produce time-stratified estimates of livestock counts and spatial density, our work uses complex survey data and distinct modeling methods to generate a time-series of livestock distribution, defining livestock density as the ratio of animals to humans. In addition to favorable cross-validation results and general agreement with national density estimates derived from external data on national human and livestock populations, our results demonstrate extremely good agreement with GLW-3 estimates, supporting the validity of both efforts. Our results furthermore offer a high-resolution time series result and employ a definition of density which is particularly well-suited to the study of livestock-origin zoonoses.
The online and offline effects of changing movement timing variability during training on a finger-opposition task
Authors: Friedman Jason , Amiaz Assaf , Korman Maria
Published: August 2022

In motor learning tasks, there is mixed evidence for whether increased task-relevant variability in early learning stages leads to improved outcomes. One problem is that there may be a connection between skill level and motor variability, such that participants who initially have more variability may also perform worse on the task, so will have more room to improve. To avoid this confound, we experimentally manipulated the amount of movement timing variability (MTV) during training to test whether it improves performance. Based on previous studies showing that most of the improvement in finger-opposition tasks comes from optimizing the relative onset time of the finger movements, we used auditory cues (beeps) to guide the onset times of sequential movements during a training session, and then assessed motor performance after the intervention. Participants were assigned to three groups that either: (a) followed a prescribed random rhythm for their finger touches (Variable MTV), (b) followed a fixed rhythm (Fixed control MTV), or (c) produced the entire sequence following a single beep (Unsupervised control MTV). While the intervention was successful in increasing MTV during training for the Variable group, it did not lead to improved outcomes post-training compared to either control group, and the use of fixed timing led to significantly worse performance compared to the Unsupervised control group. These results suggest that manipulating MTV through auditory cues does not produce greater learning than unconstrained training in motor sequence tasks.
Effects of the coupling of dielectric spherical particles on signatures in infrared microspectroscopy
Authors: Kong Beibei , Brandsrud Maren Anna , Solheim Johanne Heitmann , Nedrebø Ingrid , Blümel Reinhold , Kohler Achim
Published: August 2022

Infrared microspectroscopy is a powerful tool in the analysis of biological samples. However, strong electromagnetic scattering may occur since the wavelength of the incident radiation and the samples may be of comparable size. Based on the Mie theory of single spheres, correction algorithms have been developed to retrieve pure absorbance spectra. Studies of the scattering characteristics of samples of different types, obtained by microspectroscopy, have been performed. However, the detailed, microscopic effects of the coupling of the samples on signatures in spectra, obtained by infrared microspectroscopy, are still not clear. The aim of this paper is to investigate how the coupling of spherical samples influences the spectra. Applying the surface integral equation (SIE) method, we simulate small dielectric spheres, arranged as double-spheres or small arrays of spheres. We find that the coupling of the spheres hardly influences the broad oscillations observed in infrared spectra (the Mie wiggles) unless the radii of the spheres are different or the angle between the direction of the incident radiation and the normal of the plane where the spheres are located is large. Sharp resonance features in the spectra (the Mie ripples) are affected by the coupling of the spheres and this effect depends on the polarization of the incident wave. Experiments are performed to verify our conclusions.
Shear behavior of single cast-in anchor simulating characteristics of bridge bearing anchor
Authors: Choi Jin-Seok , Chin Won Jong , Yuan Tian-Feng , Yoon Young-Soo
Published: August 2022

A bridge bearing anchor transmits various loads of a superstructure to a substructure. Most anchors are generally designed without consideration of characteristics such as concrete pedestal, grout bedding, and anchor socket. This study investigated the shear behavior of anchors in accordance with the edge distance, embedment depth, compressive strength of concrete, and height of the concrete pedestal in order to simulate the practical characteristics of the bridge bearing anchors. The actual shear capacity of the anchor differs from the shear strengths calculated by the ACI 318 and EN 1992-4; especially, the importance of the embedment depth is underestimated in these codes. An increase in the height of the concrete pedestal has a negative effect on the shear capacity because of the stress concentration. The grout is fractured prior to the occurrence of local damages in concrete, resulting in a secondary moment. As a result, the effect of the level arm is observed. An equation, which can predict the relative cracking degree of concrete, is proposed by analyzing the displacement of grout and concrete. High strain occurs in the stirrups close to the anchor, and the behavior of the strain is more influenced by the embedment depth than the edge distance. The comparison of obtained and analytically evaluated failure loads by calculations according to EN 1992-4, Schmid model and Sharma model was conducted to consider the effect of supplementary reinforcement. Finally, the design equation of concrete breakout strength is modified to predict the more precise shear resistance of a bridge bearing anchor.
Seedling ectomycorrhization is central to conifer forest restoration: a case study from Kashmir Himalaya
Authors: Assad Rezwana , Reshi Zafar Ahmad , Rashid Irfan
Published: August 2022

Over the past few decades, many countries have attempted to carry out forest landscape restoration over millions of hectares of degraded land. Such efforts, however, have met with limited success because of several factors, including a lack of adequate emphasis on ectomycorrhization of the nursery seedlings. A similar scenario is seen in the Kashmir Himalaya, where the natural regeneration of degraded forests is poor despite ample restoration efforts by forest managers. To overcome this challenge, we identified two promising ectomycorrhizal species, namelyClitocybe nudaandCortinarius distans, for their use in ectomycorrhization of seedlings of three common conifers, namelyAbies pindrow,Cedrus deodara, andPicea smithiana. Laboratory studies were carried out to investigate the requirements for optimum mycelial growth of these ectomycorrhizal fungi. Best ECM mycelial growth was obtained in the basic MMN medium containing glucose as the source of carbon and nitrogen in ammonium form.C. distansshowed higher growth thanC. nudaacross all the treatments and also proved significantly more effective in enhancing the survival and growth of the conifer host plant seedlings. The present study resulted in standardizing the requirements for mass inoculum production of the two mycobionts which could help in successful forest restoration programmes.
Sulfated glycosaminoglycans inhibit transglutaminase 2 by stabilizing its closed conformation
Authors: Müller Claudia Damaris , Ruiz-Gómez Gloria , Cazzonelli Sophie , Möller Stephanie , Wodtke Robert , Löser Reik , Freyse Joanna , Dürig Jan-Niklas , Rademann Jörg , Hempel Ute , Pisabarro M. Teresa , Vogel Sarah
Published: August 2022

Transglutaminases (TGs) catalyze the covalent crosslinking of proteins via isopeptide bonds. The most prominent isoform, TG2, is associated with physiological processes such as extracellular matrix (ECM) stabilization and plays a crucial role in the pathogenesis of e.g. fibrotic diseases, cancer and celiac disease. Therefore, TG2 represents a pharmacological target of increasing relevance. The glycosaminoglycans (GAG) heparin (HE) and heparan sulfate (HS) constitute high-affinity interaction partners of TG2 in the ECM. Chemically modified GAG are promising molecules for pharmacological applications as their composition and chemical functionalization may be used to tackle the function of ECM molecular systems, which has been recently described for hyaluronan (HA) and chondroitin sulfate (CS). Herein, we investigate the recognition of GAG derivatives by TG2 using an enzyme-crosslinking activity assay in combination with in silico molecular modeling and docking techniques. The study reveals that GAG represent potent inhibitors of TG2 crosslinking activity and offers atom-detailed mechanistic insights.
Performance and usability testing of an automated tool for detection of peripheral artery disease using electronic health records
Authors: Ghanzouri I. , Amal S. , Ho V. , Safarnejad L. , Cabot J. , Brown-Johnson C. G. , Leeper N. , Asch S. , Shah N. H. , Ross E. G.
Published: August 2022

Peripheral artery disease (PAD) is a common cardiovascular disorder that is frequently underdiagnosed, which can lead to poorer outcomes due to lower rates of medical optimization. We aimed to develop an automated tool to identify undiagnosed PAD and evaluate physician acceptance of a dashboard representation of risk assessment. Data were derived from electronic health records (EHR). We developed and compared traditional risk score models to novel machine learning models. For usability testing, primary and specialty care physicians were recruited and interviewed until thematic saturation. Data from 3168 patients with PAD and 16,863 controls were utilized. Results showed a deep learning model that utilized time engineered features outperformed random forest and traditional logistic regression models (average AUCs 0.96, 0.91 and 0.81, respectively), P < 0.0001. Of interviewed physicians, 75% were receptive to an EHR-based automated PAD model. Feedback emphasized workflow optimization, including integrating risk assessments directly into the EHR, using dashboard designs that minimize clicks, and providing risk assessments for clinically complex patients. In conclusion, we demonstrate that EHR-based machine learning models can accurately detect risk of PAD and that physicians are receptive to automated risk detection for PAD. Future research aims to prospectively validate model performance and impact on patient outcomes.
Microvascular changes in the macular and parafoveal areas of multiple sclerosis patients without optic neuritis
Authors: Bostan Mihai , Chua Jacqueline , Sim Yin Ci , Tan Bingyao , Bujor Inna , Wong Damon , Garhöfer Gerhard , Tiu Cristina , Schmetterer Leopold , Popa-Cherecheanu Alina
Published: August 2022

Retinal imaging has been proposed as a biomarker for neurological diseases such as multiple sclerosis (MS). Recently, a technique for non-invasive assessment of the retinal microvasculature called optical coherence tomography angiography (OCTA) was introduced. We investigated retinal microvasculature alterations in participants with relapsing–remitting MS (RRMS) without history of optic neuritis (ON) and compared them to a healthy control group. The study was performed in a prospective, case–control design, including 58 participants (n = 100 eyes) with RRMS without ON and 78 age- and sex-matched control participants (n = 136 eyes). OCTA images of the superficial capillary plexus (SCP), deep capillary plexus (DCP) and choriocapillaris (CC) were obtained using a commercial OCTA system (Zeiss Cirrus HD-5000 Spectral-Domain OCT with AngioPlex OCTA, Carl Zeiss Meditec, Dublin, CA). The outcome variables were perfusion density (PD) and foveal avascular zone (FAZ) features (area and circularity) in both the SCP and DCP, and flow deficit in the CC. MS group had on average higher intraocular pressure (IOP) than controls (P < 0.001). After adjusting for confounders, MS participants showed significantly increased PD in SCP (P = 0.003) and decreased PD in DCP (P < 0.001) as compared to controls. A significant difference was still noted when large vessels (LV) in the SCP were removed from the PD calculation (P = 0.004). Deep FAZ was significantly larger (P = 0.005) and less circular (P < 0.001) in the eyes of MS participants compared to the control ones. Neither LV, PD or FAZ features in the SCP, nor flow deficits in the CC showed any statistically significant differences between the MS group and control group (P > 0.186). Our study indicates that there are microvascular changes in the macular parafoveal retina of RRMS patients without ON, showing increased PD in SCP and decreased PD in DCP. Further studies with a larger cohort of MS patients and MRI correlations are necessary to validate retinal microvascular changes as imaging biomarkers for diagnosis and screening of MS.
Association between lifestyle factors and the risk of metabolic syndrome in the South Korea
Authors: Park Yu Shin , Kang Soo Hyun , Jang Sung-In , Park Eun-Cheol
Published: August 2022

This study aimed to examine the association between lifestyle factors and metabolic syndrome risk in South Korean adults. Korea National Health and Nutrition Examination Survey 2016–2018 data were used. The study included 6,995 subjects (2835 male; 4,160 female). Multiple logistic regression was used to estimate the relationship between the lifestyle factors, including sedentary time, sleep duration, alcohol consumption, smoking status, and dietary intake. Metabolic syndrome prevalence in healthy adults was 25.6% and 12.4% in men and women, respectively. Male with over four lifestyle risk factors had a higher OR for metabolic syndrome risk (over four lifestyle factors: OR 1.97, CI 1.18–3.27). Female with more than one lifestyle risk factor had a higher OR for metabolic syndrome risk (one lifestyle factor: OR 1.58, CI 1.10–2.28; two lifestyle factors: OR 2.08, CI 1.39–3.11; three lifestyle factors: OR 1.94, CI 1.20–3.13). In particular, female with more lifestyle factors had increased likelihood of abdominal obesity, hypertension, and high triglycerides. Male with more lifestyle factors had increased likelihood of high triglycerides. Sedentary time was significantly associated with increased metabolic syndrome in male and female. This study found a significant association between the number of lifestyle risk factors and the risk of metabolic syndrome in Korean adults. The greater the number of lifestyle risk factors, the higher the risk of metabolic syndrome in both sexes. People with a greater number of poor lifestyle behaviors tended to exhibit increased likelihood of especially elevated triglyceride levels.
Soil carbon stocks in forest-tundra ecotones along a 500 km latitudinal gradient in northern Norway
Authors: Devos Claire Céline , Ohlson Mikael , Næsset Erik , Bollandsås Ole Martin
Published: August 2022

As shrubs and trees are advancing into tundra ecosystems due to climate warming, litter input and microclimatic conditions affecting litter decomposition are likely to change. To assess how the upward shift of high-latitude treeline ecotones might affect soil organic carbon stocks (SOC), we sampled SOC stocks in the surface layers of 14 mountain birch forest-tundra ecotones along a 500 km latitudinal transect in northern Norway. Our objectives were to examine: (1) how SOC stocks differ between forest and tundra soils, and (2) the relative role of topography, vegetation and climate in explaining variability in SOC stock sizes. Overall, forest soils had higher SOC stocks (median: 2.01 kg m−2) than tundra soils (median: 1.33 kg m−2). However, SOC storage varied greatly within and between study sites. Two study sites had higher SOC stocks in the tundra than in the nearby forest, five sites had higher SOC stocks in the forest, and seven sites did not show differences in SOC stocks between forest and tundra soils. Thus, our results suggest that an upwards forest expansion does not necessarily lead to a change in SOC storage at all sites. Further, a partial least-squares regression (PLSR) model indicated that elevation, temperature, and slope may be promising indicators for SOC stock size at high-latitude treelines. Precipitation and vegetation were in comparison only of minor importance.
Electrochemical and computational estimations of cephalosporin drugs as eco-friendly and efficient corrosion inhibitors for aluminum in alkaline solution
Authors: Mohamedien Hanaa A. , Kamal Soha M. , El-Deen Ahmed G. , Taha Mohamed , El-Deeb Mohamed M.
Published: August 2022

In this study, the anionic state of Ceftriaxone sodium (Cefx) and Ceftazidime (Cefz) medication corrosion inhibition capabilities for Al in 0.1 M NaOH solution are explored using various electrochemical analyses. Furthermore, the morphological structure and surface chemical composition of the impact of these drugs on the Al substrate in NaOH are investigated. For the prediction and analysis of interactions between molecule structure and inhibition efficiency, quantum chemical calculations (QC), Monte Carlo simulations (MC), and molecular dynamics (MD) simulations (MD) are performed. The electrochemical findings reveal that the inhibitory effectiveness increases with increasing drug concentrations and declines with rising temperature, reaching a maximum value of 78.4% for 300 ppm Cefx while 59.5% for 300 ppm Cefz at 293 K, implying that Cefx outperforms for Cefz. In addition, the studied drugs act as cathodic inhibitors, and their adsorption is spontaneous and mixed type adsorption in its nature that obeys Freundlich isotherm for Cefz while Temkin isotherm is the best-fitted one for Cefx. Surface analysis and wettability measurements imply that Cefx and Cefz shield the Al against corrosion by surface adsorption and generating a protective hydrophobic film. Thermodynamic activation parameters in the absence and presence of 300 ppm of the studied drugs are calculated and discussed. The energies of the border molecular orbitals and computed molecular parameters for the investigated drugs revealed that anionic Cefx is more readily adsorbed on the Al surface than Cefz. This finding is validated further using MC and MD simulations. Overall, the proposed cephalosporin drugs delivered a cost-effective and facile approach for boosting the efficiency of corrosion inhibitors for Al under aggressive conditions.
Novel approach to push the limit of temporal resolution in ultrafast electron diffraction accelerators
Authors: Alberdi Esuain Beñat , Hwang Ji-Gwang , Neumann Axel , Kamps Thorsten
Published: August 2022

Ultrafast electron diffraction techniques that employ relativistic electrons as a probe have been in the spotlight as a key technology for visualizing structural dynamics which take place on a time scale of a few femtoseconds to hundreds femtoseconds. These applications highly demand not only extreme beam quality in 6-D phase space such as a few nanometer transverse emittances and femtosecond duration but also equivalent beam stability. Although these utmost requirements have been demonstrated by a compact setup with a high-gradient electron gun with state-of-the-art laser technologies, this approach is fundamentally restricted by its nature for compressing the electrons in a short distance by a ballistic bunching method. Here, we propose a new methodology that pushes the limit of timing jitter beyond the state-of-the-art by utilizing consecutive RF cavities. This layout already exists in reality for energy recovery linear accelerator demonstrators. Furthermore, the demonstrators are able to provide MHz repetition rates, which are out of reach for most conventional high-gradient electron guns.
Profiles of movement speed and positional variability based on extended LQG for various noises
Authors: Taniai Yoshiaki
Published: August 2022

Stochastic optimal control has been studied to explain the characteristics of human upper-arm reaching movements. The optimal movement based on an extended linear quadratic Gaussian (LQG) demonstrated that control-dependent noise is the essential factor of the speed-accuracy trade-off in the point-to-point reaching movement. Furthermore, the extended LQG reproduced the profiles of movement speed and positional variability. However, the expected value and variance were computed based on the Monte Carlo method in these studies, which is not considered efficient. In this study, I obtained update equations to efficiently compute the expected value and variance based on the extended LQG. Using the update equations, I computed the profiles of simulated movement speed and positional variability for various amplitudes of noises in a point-to-point reaching movement. The profiles of movement speed were basically bell-shaped for the noises. The speed peak was changed by the control-dependent noise and state-dependent observation noise. The positional variability changed for various noises, and the period during which the variability changed differed with the noise type. Efficient computation in stochastic optimal control based on the extended LQG would contribute to the elucidation of motor control under various noises.
Metal deposition and shape reproduction at biological temperatures on cell-level samples
Authors: Takemura Kenshin , Motomura Taisei , Iwasaki Wataru , Matsuda Naoki
Published: August 2022

The use of metal deposition has been limited to a limited number of applicable samples due to the increased temperature caused by accelerated electron impact on the substrate surface. The surfaces of various biological samples have a nanoscale structure with specific properties, which have been simulated in numerous studies. However, no examples of nano/microscale reproductions of biological surface features have used moulds. In this study, a mould that imitates the surface shape of a cellular-level biological material was fabricated, for the first time, and the shape was successfully reproduced using the mould. Al thin films were deposited on bovine sperm using magnetron sputtering without thermal denaturation with a cathode operating at a biological temperature. It is difficult to deposit films used as metal coatings on pre-treated biological materials at temperatures below 40 °C during evaporation. The Al thin film was peeled off and used as a mould to reproduce the shape of the sperm with high accuracy using a polymer. The results of this study represent a major innovation in reproducible biomimetic moulding technology, demonstrating biological temperature sputtering. We expect our non-destructive metal deposition and metal nano-moulding methods for biological samples to be the basis for the effective utilization of various biological structures.
Targeting SARS-CoV-2 endoribonuclease: a structure-based virtual screening supported by in vitro analysis
Authors: Ibrahim Ibrahim M. , Elfiky Abdo A. , Fathy Mohamed M. , Mahmoud Sara H. , ElHefnawi Mahmoud
Published: August 2022

Researchers are focused on discovering compounds that can interfere with the COVID-19 life cycle. One of the important non-structural proteins is endoribonuclease since it is responsible for processing viral RNA to evade detection of the host defense system. This work investigates a hierarchical structure-based virtual screening approach targeting NSP15. Different filtering approaches to predict the interactions of the compounds have been included in this study. Using a deep learning technique, we screened 823,821 compounds from five different databases (ZINC15, NCI, Drug Bank, Maybridge, and NCI Diversity set III). Subsequently, two docking protocols (extra precision and induced fit) were used to assess the binding affinity of the compounds, followed by molecular dynamic simulation supported by the MM-GBSA free binding energy. Interestingly, one compound (ZINC000104379474) from the ZINC15 database has been found to have a good binding affinity of − 7.68 kcal/Mol. The VERO-E6 cell line was used to investigate its therapeutic effect in vitro. Half-maximal cytotoxic concentration and Inhibitory concentration 50 were determined to be 0.9 mg/ml and 0.01 mg/ml, respectively; therefore, the selectivity index is 90. In conclusion, ZINC000104379474 was shown to be a good hit for targeting the virus that needs further investigations in vivo to be a drug candidate.
MicroRNA-101a enhances trabecular bone accrual in male mice
Authors: Dudakovic Amel , Jerez Sofia , Deosthale Padmini J. , Denbeigh Janet M. , Paradise Christopher R. , Gluscevic Martina , Zan Pengfei , Begun Dana L. , Camilleri Emily T. , Pichurin Oksana , Khani Farzaneh , Thaler Roman , Lian Jane B. , Stein Gary S. , Westendorf Jennifer J. , Plotkin Lilian I. , van Wijnen Andre J.
Published: August 2022

High-throughput microRNA sequencing was performed during differentiation of MC3T3-E1 osteoblasts to develop working hypotheses for specific microRNAs that control osteogenesis. The expression data show that miR-101a, which targets the mRNAs for the epigenetic enzyme Ezh2 and many other proteins, is highly upregulated during osteoblast differentiation and robustly expressed in mouse calvaria. Transient elevation of miR-101a suppresses Ezh2 levels, reduces tri-methylation of lysine 27 in histone 3 (H3K27me3; a heterochromatic mark catalyzed by Ezh2), and accelerates mineralization of MC3T3-E1 osteoblasts. We also examined skeletal phenotypes of an inducible miR-101a transgene under direct control of doxycycline administration. Experimental controls and mir-101a over-expressing mice were exposed to doxycycline in utero and postnatally (up to 8 weeks of age) to maximize penetrance of skeletal phenotypes. Male mice that over-express miR-101a have increased total body weight and longer femora. MicroCT analysis indicate that these mice have increased trabecular bone volume fraction, trabecular number and trabecular thickness with reduced trabecular spacing as compared to controls. Histomorphometric analysis demonstrates a significant reduction in osteoid volume to bone volume and osteoid surface to bone surface. Remarkably, while female mice also exhibit a significant increase in bone length, no significant changes were noted by microCT (trabecular bone parameters) and histomorphometry (osteoid parameters). Hence, miR-101a upregulation during osteoblast maturation and the concomitant reduction in Ezh2 mediated H3K27me3 levels may contribute to the enhanced trabecular bone parameters in male mice. However, the sex-specific effect of miR-101a indicates that more intricate epigenetic mechanisms mediate physiological control of bone formation and homeostasis.
Changes in serotype prevalence of Streptococcus pneumoniae in Southampton, UK between 2006 and 2018
Authors: Cleary David W. , Jones Jessica , Gladstone Rebecca A. , Osman Karen L. , Devine Vanessa T. , Jefferies Johanna M. , Bentley Stephen D. , Faust Saul N. , Clarke Stuart C.
Published: August 2022

Streptococcus pneumoniae continues to cause significant disease burden. Whilst pneumococcal conjugate vaccines (PCV) have substantially reduced this burden, serotype replacement partially negates this success due to increased disease associated with non-vaccine serotypes (NVTs). Continued surveillance is therefore essential to provide crucial epidemiological data. Annual cross-sectional surveillance of paediatric pneumococcal carriage was started in Southampton, UK following PCV7 roll-out in 2006. Nasopharyngeal swabs were collected from children < 5 years old each winter (October to March) from 2006/07 and for each consecutive year until 2017/18. Pneumococcal serotype was inferred from whole genome sequencing data. A total of 1429 (32.5%) pneumococci were isolated from 4093 children. Carriage ranged from 27.8% (95%CI 23.7–32.7) in 2008/09 to 37.9% (95%CI 32.8–43.2) in 2014/15. Analyses showed that carriage increased in children aged 24–35 months (p < 0.001) and 47–60 months (p < 0.05). Carriage of PCV serotypes decreased markedly following PCV7 and/or PCV13 introduction, apart from serotype 3 where the relative frequency was slightly lower post-PCV13 (pre-PCV13 n = 7, 1.67%; post-PCV13 n = 13, 1.27%). Prevalence of NVTs implicated in increased disease was low with 24F (n = 19, 1.4%) being the most common followed by 9N (n = 11, 0.8%), 8 (n = 7, 0.5%) and 12F (n = 3, 0.2%).
Inflammatory and metabolic markers in relation to outcome of in vitro fertilization in a cohort of predominantly overweight and obese women
Authors: Svensson Henrik , Einarsson Snorri , Olausson Daniel , Kluge Linda , Bergh Christina , Edén Staffan , Lönn Malin , Thurin-Kjellberg Ann
Published: August 2022

For overweight and obese women undergoing in vitro fertilization (IVF) the pregnancy and live birth rates are compromised while the underlying mechanisms and predictors are unclear. The aim was to explore the association between adipose tissue-related inflammatory and metabolic markers and the pregnancy and live birth outcome of IVF in a cohort of predominantly overweight and obese women. Serum samples, fulfilling standardizing criteria, were identified from 195 women having participated in either the control (n = 131) or intervention (n = 64) group of a randomized controlled trial (RCT), seeking to evaluate the effect of a weight reduction intervention on IVF outcome in obese women. Serum high-sensitivity C-reactive protein (hsCRP) and the adipokines leptin and adipocyte fatty acid-binding protein (AFABP) were analyzed for the whole cohort (n = 195) in samples collected shortly before IVF [at randomization (control group), after intervention (intervention group)]. Information on age, anthropometry [BMI, waist circumference, waist-to-height ratio (WHtR)], pregnancy and live birth rates after IVF, as well as the spontaneous pregnancy rate, was extracted or calculated from collected data. The women of the original intervention group were also characterized at randomization regarding all variables. Eight women [n = 3 original control group (2.3%), n = 5 original intervention group (7.8%)] conceived spontaneously before starting IVF. BMI category proportions in the cohort undergoing IVF (n = 187) were 1.6/20.1/78.3% (normal weight/overweight/obese). The pregnancy and live birth rates after IVF for the cohort were 35.8% (n = 67) and 24.6% (n = 46), respectively. Multivariable logistic regression revealed that none of the variables (age, hsCRP, leptin, AFABP, BMI, waist circumference, WHtR) were predictive factors of pregnancy or live birth after IVF. Women of the original intervention group displayed reductions in hsCRP, leptin, and anthropometric variables after intervention while AFABP was unchanged. In this cohort of predominantly overweight and obese women undergoing IVF, neither low-grade inflammation, in terms of hsCRP, other circulating inflammatory and metabolic markers released from adipose tissue (leptin, AFABP), nor anthropometric measures of adiposity or adipose tissue distribution (BMI, waist, WHtR) were identified as predictive factors of pregnancy or live birth rate.

Trial registration: ClinicalTrials.gov number, NCT01566929. Trial registration date 30-03-2012, retrospectively registered.
Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations
Authors: Garkul Anastasiia , Stegailov Vladimir
Published: August 2022

Unlike conventional first-order phase transitions, the kinetics of amorphous-amorphous transitions has been much less studied. The ultrasonic experiments on the transformations between low-density and high-density amorphous ice induced by pressure or heating provided the pressure and temperature dependencies of elastic moduli. In this article, we make an attempt to build a microscopic picture of these experimentally studied transformations using the molecular dynamics method with the TIP4P/Ice water model. We study carefully the dependence of the results of elastic constants calculations on the deformation rates. The system size effects are considered as well. The comparison with the experimental data enriches our understanding of the transitions observed. Our modeling gives new information about the formation mechanisms of new phase clusters during the transition between low-density and high-density amorphous ices. We analyse the applicability of the term “nucleation” for these processes.
Immunological profiles associated with distinct parasitemic states in volunteers undergoing malaria challenge in Gabon
Authors: Manurung Mikhael D. , de Jong Sanne E. , Kruize Yvonne , Mouwenda Yoanne D. , Ongwe Madeleine Eunice Betouke , Honkpehedji Yabo Josiane , Zinsou Jeannot Frézus , Dejon-Agobe Jean Claude , Hoffman Stephen L. , Kremsner Peter G. , Adegnika Ayola Akim , Fendel Rolf , Mordmüller Benjamin , Roestenberg Meta , Lell Bertrand , Yazdanbakhsh Maria
Published: August 2022

Controlled human malaria infection (CHMI) using cryopreserved non-attenuated Plasmodium falciparum sporozoites (PfSPZ) offers a unique opportunity to investigate naturally acquired immunity (NAI). By analyzing blood samples from 5 malaria-naïve European and 20 African adults with lifelong exposure to malaria, before, 5, and 11 days after direct venous inoculation (DVI) with SanariaR PfSPZ Challenge, we assessed the immunological patterns associated with control of microscopic and submicroscopic parasitemia. All (5/5) European individuals developed parasitemia as defined by thick blood smear (TBS), but 40% (8/20) of the African individuals controlled their parasitemia, and therefore remained thick blood smear-negative (TBS− Africans). In the TBS− Africans, we observed higher baseline frequencies of CD4+ T cells producing interferon-gamma (IFNγ) that significantly decreased 5 days after PfSPZ DVI. The TBS− Africans, which represent individuals with either very strong and rapid blood-stage immunity or with immunity to liver stages, were stratified into subjects with sub-microscopic parasitemia (TBS-PCR+) or those with possibly sterilizing immunity (TBS−PCR−). Higher frequencies of IFNγ+TNF+CD8+ γδ T cells at baseline, which later decreased within five days after PfSPZ DVI, were associated with those who remained TBS−PCR−. These findings suggest that naturally acquired immunity is characterized by different cell types that show varying strengths of malaria parasite control. While the high frequencies of antigen responsive IFNγ+CD4+ T cells in peripheral blood keep the blood-stage parasites to a sub-microscopic level, it is the IFNγ+TNF+CD8+ γδ T cells that are associated with either immunity to the liver-stage, or rapid elimination of blood-stage parasites.
Aerosol-boundary layer interaction modulated entrainment process
Authors: Su Tianning , Li Zhanqing , Zheng Youtong , Wu Tong , Wu Hao , Guo Jianping
Published: August 2022

Aerosol-boundary layer interactions play an important role in affecting atmospheric thermodynamics and air pollution. As a key factor in dictating the development of the boundary layer, the entrainment process in the context of aerosol-boundary layer interactions is still poorly understood. Using comprehensive field observations made at a superstation in Beijing, we gain insight into the response of the entrainment process to aerosols. We found that high aerosol loading can significantly suppress the entrainment rate, breaking the conventional linear relationship between sensible heat fluxes and entrainment fluxes. Related to aerosol vertical distributions, aerosol heating effects can alter vertical heat fluxes, leading to a strong interaction between aerosols and the entrainment process in the upper boundary layer. Such aerosol-entrainment coupling can inhibit boundary layer development and explains the great sensitivity of observed entrainment rates to aerosols than can traditional calculations. The notable impact of aerosols on the entrainment process raises holistic thinking about the dynamic framework of the boundary layer in a polluted atmosphere, which may have a significant bearing on the dispersion of air pollutants and the land-atmosphere coupling.
Diagnostic accuracy of telemedicine for detection of surgical site infection: a systematic review and meta-analysis
Authors: Lathan Ross , Sidapra Misha , Yiasemidou Marina , Long Judith , Totty Joshua , Smith George , Chetter Ian
Published: August 2022

The Sars-CoV-2 pandemic catalysed integration of telemedicine worldwide. This systematic review assesses it’s accuracy for diagnosis of Surgical Site Infection (SSI). Databases were searched for telemedicine and wound infection studies. All types of studies were included, only paired designs were taken to meta-analysis. QUADAS-2 assessed methodological quality. 1400 titles and abstracts were screened, 61 full text reports were assessed for eligibility and 17 studies were included in meta-analysis, mean age was 47.1 ± 13.3 years. Summary sensitivity and specificity was 87.8% (95% CI, 68.4–96.1) and 96.8% (95% CI 93.5–98.4) respectively. The overall SSI rate was 5.6%. Photograph methods had lower sensitivity and specificity at 63.9% (95% CI 30.4–87.8) and 92.6% (95% CI, 89.9–94.5). Telemedicine is highly specific for SSI diagnosis is highly specific, giving rise to great potential for utilisation excluding SSI. Further work is needed to investigate feasibility telemedicine in the elderly population group.