bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrosynthesis of 1,4-bis(diphenylphosphanyl) tetrasulfide via sulfur radical addition as cathode material for rechargeable lithium battery
Authors: Wang Dan-Yang , Si Yubing , Guo Wei , Fu Yongzhu 
Published: May 2021

AbstractOrganic electrodes are promising as next generation energy storage materials originating from their enormous chemical diversity and electrochemical specificity. Although organic synthesis methods have been extended to a broad range, facile and selective methods are still needed to expose the corners of chemical space. Herein, we report the organopolysulfide, 1,4-bis(diphenylphosphanyl)tetrasulfide, which is synthesized by electrochemical oxidation of diphenyl dithiophosphinic acid featuring the cleavage of a P–S single bond and a sulfur radical addition reaction. Density functional theory proves that the external electric field triggers the intramolecular rearrangement of diphenyl dithiophosphinic acid through dehydrogenation and sulfur migration along the P–S bond axis. Impressively, the Li/bis(diphenylphosphanyl)tetrasulfide cell exhibits the high discharge voltage of 2.9 V and stable cycling performance of 500 cycles with the capacity retention of 74.8%. Detailed characterizations confirm the reversible lithiation/delithiation process. This work demonstrates that electrochemical synthesis offers the approach for the preparation of advanced functional materials.
Pareto optimality between growth-rate and lag-time couples metabolic noise to phenotypic heterogeneity in Escherichia coli
Authors: Fuentes Diego Antonio Fernandez , Manfredi Pablo , Jenal Urs , Zampieri Mattia 
Published: May 2021

AbstractDespite mounting evidence that in clonal bacterial populations, phenotypic variability originates from stochasticity in gene expression, little is known about noise-shaping evolutionary forces and how expression noise translates to phenotypic differences. Here we developed a high-throughput assay that uses a redox-sensitive dye to couple growth of thousands of bacterial colonies to their respiratory activity and show that in Escherichia coli, noisy regulation of lower glycolysis and citric acid cycle is responsible for large variations in respiratory metabolism. We found that these variations are Pareto optimal to maximization of growth rate and minimization of lag time, two objectives competing between fermentative and respiratory metabolism. Metabolome-based analysis revealed the role of respiratory metabolism in preventing the accumulation of toxic intermediates of branched chain amino acid biosynthesis, thereby supporting early onset of cell growth after carbon starvation. We propose that optimal metabolic tradeoffs play a key role in shaping and preserving phenotypic heterogeneity and adaptation to fluctuating environments.
Restoration of energy homeostasis by SIRT6 extends healthy lifespan
Authors: Roichman A. , Elhanati S. , Aon M. A. , Abramovich I. , Di Francesco A. , Shahar Y. , Avivi M. Y. , Shurgi M. , Rubinstein A. , Wiesner Y. , Shuchami A. , Petrover Z. , Lebenthal-Loinger I. , Yaron O. , Lyashkov A. , Ubaida-Mohien C. , Kanfi Y. , Lerrer B. , Fernández-Marcos P. J. , Serrano M. , Gottlieb E. , de Cabo R. , Cohen H. Y. 
Published: May 2021

AbstractAging leads to a gradual decline in physical activity and disrupted energy homeostasis. The NAD+-dependent SIRT6 deacylase regulates aging and metabolism through mechanisms that largely remain unknown. Here, we show that SIRT6 overexpression leads to a reduction in frailty and lifespan extension in both male and female B6 mice. A combination of physiological assays, in vivo multi-omics analyses and 13C lactate tracing identified an age-dependent decline in glucose homeostasis and hepatic glucose output in wild type mice. In contrast, aged SIRT6-transgenic mice preserve hepatic glucose output and glucose homeostasis through an improvement in the utilization of two major gluconeogenic precursors, lactate and glycerol. To mediate these changes, mechanistically, SIRT6 increases hepatic gluconeogenic gene expression, de novo NAD+ synthesis, and systemically enhances glycerol release from adipose tissue. These findings show that SIRT6 optimizes energy homeostasis in old age to delay frailty and preserve healthy aging.
Enhancing CRISPR-Cas9 gRNA efficiency prediction by data integration and deep learning
Authors: Xiang Xi , Corsi Giulia I. , Anthon Christian , Qu Kunli , Pan Xiaoguang , Liang Xue , Han Peng , Dong Zhanying , Liu Lijun , Zhong Jiayan , Ma Tao , Wang Jinbao , Zhang Xiuqing , Jiang Hui , Xu Fengping , Liu Xin , Xu Xun , Wang Jian , Yang Huanming , Bolund Lars , Church George M. , Lin Lin , Gorodkin Jan , Luo Yonglun 
Published: May 2021

AbstractThe design of CRISPR gRNAs requires accurate on-target efficiency predictions, which demand high-quality gRNA activity data and efficient modeling. To advance, we here report on the generation of on-target gRNA activity data for 10,592 SpCas9 gRNAs. Integrating these with complementary published data, we train a deep learning model, CRISPRon, on 23,902 gRNAs. Compared to existing tools, CRISPRon exhibits significantly higher prediction performances on four test datasets not overlapping with training data used for the development of these tools. Furthermore, we present an interactive gRNA design webserver based on the CRISPRon standalone software, both available via https://rth.dk/resources/crispr/. CRISPRon advances CRISPR applications by providing more accurate gRNA efficiency predictions than the existing tools.
Heparanase: a potential marker of worse prognosis in estrogen receptor-positive breast cancer
Authors: Zahavi Tamar , Salmon-Divon Mali , Salgado Roberto , Elkin Michael , Hermano Esther , Rubinstein Ariel M. , Francis Prudence A. , Di Leo Angelo , Viale Giuseppe , de Azambuja Evandro , Ameye Lieveke , Sotiriou Christos , Salmon Asher , Kravchenko-Balasha Nataly , Sonnenblick Amir 
Published: May 2021

AbstractHeparanase promotes tumor growth in breast tumors. We now evaluated heparanase protein and gene-expression status and investigated its impact on disease-free survival in order to gain better insight into the role of heparanase in ER-positive (ER+) breast cancer prognosis and to clarify its role in cell survival following chemotherapy. Using pooled analysis of gene-expression data, we found that heparanase was associated with a worse prognosis in estrogen receptor-positive (ER+) tumors (log-rankp < 10−10) and predictive to chemotherapy resistance (interactionp = 0.0001) but not hormonal therapy (Interactionp = 0.62). These results were confirmed by analysis of data from a phase III, prospective randomized trial which showed that heparanase protein expression is associated with increased risk of recurrence in ER+ breast tumors (log-rankp = 0.004). In vitro experiments showed that heparanase promoted tumor progression and increased cell viability via epithelial–mesenchymal transition, stemness, and anti-apoptosis pathways in luminal breast cancer. Taken together, our results demonstrated that heparanase is associated with worse outcomes and increased cell viability in ER+ BC.
Machine learning for deep elastic strain engineering of semiconductor electronic band structure and effective mass
Authors: Tsymbalov Evgenii , Shi Zhe , Dao Ming , Suresh Subra , Li Ju , Shapeev Alexander 
Published: May 2021

AbstractThe controlled introduction of elastic strains is an appealing strategy for modulating the physical properties of semiconductor materials. With the recent discovery of large elastic deformation in nanoscale specimens as diverse as silicon and diamond, employing this strategy to improve device performance necessitates first-principles computations of the fundamental electronic band structure and target figures-of-merit, through the design of an optimal straining pathway. Such simulations, however, call for approaches that combine deep learning algorithms and physics of deformation with band structure calculations to custom-design electronic and optical properties. Motivated by this challenge, we present here details of a machine learning framework involving convolutional neural networks to represent the topology and curvature of band structures in k-space. These calculations enable us to identify ways in which the physical properties can be altered through “deep” elastic strain engineering up to a large fraction of the ideal strain. Algorithms capable of active learning and informed by the underlying physics were presented here for predicting the bandgap and the band structure. By training a surrogate model with ab initio computational data, our method can identify the most efficient strain energy pathway to realize physical property changes. The power of this method is further demonstrated with results from the prediction of strain states that influence the effective electron mass. We illustrate the applications of the method with specific results for diamonds, although the general deep learning technique presented here is potentially useful for optimizing the physical properties of a wide variety of semiconductor materials.
Compositionally restricted attention-based network for materials property predictions
Authors: Wang Anthony Yu-Tung , Kauwe Steven K. , Murdock Ryan J. , Sparks Taylor D. 
Published: May 2021

AbstractIn this paper, we demonstrate an application of the Transformer self-attention mechanism in the context of materials science. Our network, the Compositionally Restricted Attention-Based network (), explores the area of structure-agnostic materials property predictions when only a chemical formula is provided. Our results show that ’s performance matches or exceeds current best-practice methods on nearly all of 28 total benchmark datasets. We also demonstrate how ’s architecture lends itself towards model interpretability by showing different visualization approaches that are made possible by its design. We feel confident that and its attention-based framework will be of keen interest to future materials informatics researchers.
High-content siRNA 3D co-cultures to identify myoepithelial cell-derived breast cancer suppressor proteins
Authors: Duivenvoorden Hendrika M. , Brockwell Natasha K. , Nowell Cameron J. , Simpson Kaylene J. , Parker Belinda S. 
Published: May 2021

AbstractUnderstanding how cancer cells interact with the surrounding microenvironment early in breast cancer development can provide insight into the initiation and progression of invasive breast cancers. The myoepithelial cell layer surrounding breast ducts acts as a physical barrier in early breast cancer, preventing cancer cells from invading the surrounding stroma. Changes to the expression profile and properties of myoepithelial cells have been implicated in progression to invasive carcinoma. Identifying the molecular drivers of myoepithelial cell-mediated tumour suppression may offer new approaches to predict and block the earliest stages of cancer invasion. We employed a high-content approach to knock down 87 different genes using siRNA in an immortalised myoepithelial cell line, prior to co-culture with invasive breast cancer cells in 3D. Combined with high-content imaging and a customised analysis pipeline, this system was used to identify myoepithelial proteins that are necessary to control cancer cell invasion. This dataset has identified prospective myoepithelial suppressors of early breast cancer invasion which may be used by researchers to investigate their clinical validity and utility.
Genetically determined hypoalbuminemia as a risk factor for hypertension: instrumental variable analysis
Authors: Choi Jong Wook , Park Joon-Sung , Lee Chang Hwa 
Published: May 2021

AbstractHypoalbuminemia is associated with vascular endothelial dysfunction and the development of chronic cardiovascular diseases. However, the relationship between serum albumin concentration and blood pressure changes remains controversial. Community-based longitudinal cohort data collected from Korean Genome and Epidemiology Study were used in this study. Hypoalbuminemia was defined as a serum albumin concentration of ≤ 4.0 g/dL. A total of 4325 participants were categorized into control (n = 3157) and hypoalbuminemia (n = 1168) groups. Serum albumin had a non-linear relationship with the risk of hypertension development. A genome-wide association study revealed 71 susceptibility loci associated with hypoalbuminemia. Among susceptibility loci, genetic variations at rs2894536 inLOC107986598and rs10972486 inATP8B5Pwere related to elevated blood pressure. Serum albumin (HR = 0.654, 95% CI 0.521–0.820) and polymorphisms of rs2894536 (HR = 1.176, 95% CI 1.015–1.361) and rs10972486 (HR = 1.152, 95% CI 1.009–1.316) were significant predictors of hypertension development. Increased albumin concentration instrumented by 2 hypoalbuminemia-associated SNPs (rs2894536 and rs10972486) was associated with decreased HRs for hypertension development (HR = 0.762, 95% CI 0.659–0.882 and HR = 0.759, 95% CI 0.656–0.878). Our study demonstrated that genetically determined hypoalbuminemia is a significant predictor of incipient hypertension.
Ultraviolet radiation protection potentials of Methylene Blue for human skin and coral reef health
Authors: Xiong Zheng-Mei , Mao Xiaojing , Trappio Mason , Arya Chanda , Kordi Jasmin el , Cao Kan 
Published: May 2021

AbstractMethylene blue (MB) is a century-old medicine, a laboratory dye, and recently shown as a premier antioxidant that combats ROS-induced cellular aging in human skins. Given MB’s molecular structure and light absorption properties, we hypothesize that MB has the potential to be considered as a sunscreen active for UV radiation protection. In this study, we tested the effects of MB on UVB ray-induced DNA double-strand breaks in primary human keratinocytes. We found that MB treatment reduced DNA damages caused by UVB irradiation and subsequent cell death. Next, we compared MB with Oxybenzone, which is the most commonly used chemical active ingredient in sunscreens but recently proven to be hazardous to aquatic ecosystems, in particular to coral reefs. At the same concentrations, MB showed more effective UVB absorption ability than Oxybenzone and significantly outperformed Oxybenzone in the prevention of UVB-induced DNA damage and the clearance of UVA-induced cellular ROS. Furthermore, unlike Oxybenzone, MB-containing seawater did not affect the growth of the coral species Xenia umbellata. Altogether, our study suggests that MB has the potential to be a coral reef-friendly sunscreen active ingredient that can provide broad-spectrum protection against UVA and UVB.
Retrospective methodology to estimate daily infections from deaths (REMEDID) in COVID-19: the Spain case study
Authors: García-García David , Vigo María Isabel , Fonfría Eva S. , Herrador Zaida , Navarro Miriam , Bordehore Cesar 
Published: May 2021

AbstractThe number of new daily infections is one of the main parameters to understand the dynamics of an epidemic. During the COVID-19 pandemic in 2020, however, such information has been underestimated. Here, we propose a retrospective methodology to estimate daily infections from daily deaths, because those are usually more accurately documented. Given the incubation period, the time from illness onset to death, and the case fatality ratio, the date of death can be estimated from the date of infection. We apply this idea conversely to estimate infections from deaths. This methodology is applied to Spain and its 19 administrative regions. Our results showed that probable daily infections during the first wave were between 35 and 42 times more than those officially documented on 14 March, when the national government decreed a national lockdown and 9 times more than those documented by the updated version of the official data. The national lockdown had a strong effect on the growth rate of virus transmission, which began to decrease immediately. Finally, the first inferred infection in Spain is about 43 days before the official data were available during the first wave. The current official data show delays of 15–30 days in the first infection relative to the inferred infections in 63% of the regions. In summary, we propose a methodology that allows reinterpretation of official daily infections, improving data accuracy in infection magnitude and dates because it assimilates valuable information from the National Seroprevalence Studies.
Prevalence of and factors associated with dilated choroidal vessels beneath the retinal pigment epithelium among the Japanese
Authors: Ito Yasuki , Ito Mari , Iwase Takeshi , Kataoka Keiko , Yamada Kazuhisa , Yasuda Sayuri , Ito Hiroki , Takeuchi Jun , Nakano Yuyako , Fujita Ai , Horiguchi Etsuyo , Taki Yosuke , Yatsuya Hiroshi , Terasaki Hiroko 
Published: May 2021

AbstractPachyvessels are pathologically dilated large choroidal vessels and are associated with the pathogenesis of several pachychoroid-related disorders, including central serous chorioretinopathy. We aimed to investigate the prevalence of and risk factors for pachyvessels in the Japanese population. We included 316 participants (aged ≥ 40 years) with normal right eyes. The presence of pachyvessels (vertical diameter > 300 µm, distance to the retinal pigment epithelium < 50 µm) was determined using 6 × 6 mm macular swept-source optical coherence tomography images, and associated risk factors were investigated. Subfoveal choroidal thickness was measured, and its associated risk factors investigated. The overall prevalence of pachychoroids was 9.5%. Regression analysis showed that a younger age, shorter axial length, male sex, and smoking were significantly associated with the presence of pachyvessels (p = 0.047; odds ratio [OR] 0.96 per year, p = 0.021; OR 0.61 per 1 mm, p = 0.012; OR 3.08 vs. female, and p = 0.011; OR 3.15 vs. non-smoker, respectively) and greater choroidal thickness (p < 0.001, p < 0.001, p < 0.003, and p < 0.017, respectively). The results were consistent with other research findings which showed that pachychoroid-related disorders such as central serous chorioretinopathy were associated with younger age, male sex, shorter axial length, and smoking. Smoking may be associated with choroidal circulatory disturbance in the Japanese population.
Novel Bloch wave excitation platform based on few-layer photonic crystal deposited on D-shaped optical fiber
Authors: Gonzalez-Valencia Esteban , Villar Ignacio Del , Torres Pedro 
Published: May 2021

AbstractWith the goal of ultimate control over the light propagation, photonic crystals currently represent the primary building blocks for novel nanophotonic devices. Bloch surface waves (BSWs) in periodic dielectric multilayer structures with a surface defect is a well-known phenomenon, which implies new opportunities for controlling the light propagation and has many applications in the physical and biological science. However, most of the reported structures based on BSWs require depositing a large number of alternating layers or exploiting a large refractive index (RI) contrast between the materials constituting the multilayer structure, thereby increasing the complexity and costs of manufacturing. The combination of fiber–optic-based platforms with nanotechnology is opening the opportunity for the development of high-performance photonic devices that enhance the light-matter interaction in a strong way compared to other optical platforms. Here, we report a BSW-supporting platform that uses geometrically modified commercial optical fibers such as D-shaped optical fibers, where a few-layer structure is deposited on its flat surface using metal oxides with a moderate difference in RI. In this novel fiber optic platform, BSWs are excited through the evanescent field of the core-guided fundamental mode, which indicates that the structure proposed here can be used as a sensing probe, along with other intrinsic properties of fiber optic sensors, as lightness, multiplexing capacity and easiness of integration in an optical network. As a demonstration, fiber optic BSW excitation is shown to be suitable for measuring RI variations. The designed structure is easy to manufacture and could be adapted to a wide range of applications in the fields of telecommunications, environment, health, and material characterization.
Impact of a tropical forest blowdown on aboveground carbon balance
Authors: Cushman K. C. , Burley John T. , Imbach Benedikt , Saatchi Sassan S. , Silva Carlos E. , Vargas Orlando , Zgraggen Carlo , Kellner James R. 
Published: May 2021

AbstractField measurements demonstrate a carbon sink in the Amazon and Congo basins, but the cause of this sink is uncertain. One possibility is that forest landscapes are experiencing transient recovery from previous disturbance. Attributing the carbon sink to transient recovery or other processes is challenging because we do not understand the sensitivity of conventional remote sensing methods to changes in aboveground carbon density (ACD) caused by disturbance events. Here we use ultra-high-density drone lidar to quantify the impact of a blowdown disturbance on ACD in a lowland rain forest in Costa Rica. We show that the blowdown decreased ACD by at least 17.6%, increased the number of canopy gaps, and altered the gap size-frequency distribution. Analyses of a canopy-height transition matrix indicate departure from steady-state conditions. This event will initiate a transient sink requiring an estimated 24–49 years to recover pre-disturbance ACD. Our results suggest that blowdowns of this magnitude and extent can remain undetected by conventional satellite optical imagery but are likely to alter ACD decades after they occur.
The relation between acute changes in the systemic inflammatory response and circulating thiamine and magnesium concentrations after elective knee arthroplasty
Authors: Maguire Donogh , Catchpole Anthony , Sheerins Owen , Talwar Dinesh , Burns Alana , Blyth Mark , Shaw Andrew , Jones Bryn , Drury Colin , Harten Johann , Smith Innes , McMillan Donald C. 
Published: May 2021

AbstractThiamine diphosphate (TDP) and magnesium are co-factors for key enzymes in human intermediary metabolism. However, their role in the systemic inflammatory response (SIR) is not clear. Therefore, the aim of the present study was to examine the relation between acute changes in the SIR and thiamine and magnesium dependent enzyme activity in patients undergoing elective knee arthroplasty (a standard reproducible surgical injury in apparently healthy individuals). Patients (n = 35) who underwent elective total knee arthroplasty had venous blood samples collected pre- and post-operatively for 3 days, for measurement of whole blood TDP, serum and erythrocyte magnesium, erythrocyte transketolase activity (ETKA), lactate dehydrogenase (LDH), glucose and lactate concentrations. Pre-operatively, TDP concentrations, erythrocyte magnesium concentrations, ETKA and plasma glucose were within normal limits for all patients. In contrast, 5 patients (14%) had low serum magnesium concentrations (< 0.75 mmol/L). On post-operative day1, both TDP concentrations (p < 0.001) and basal ETKA (p < 0.05) increased and serum magnesium concentrations decreased (p < 0.001). Erythrocyte magnesium concentrations correlated with serum magnesium concentrations (rs = 0.338, p < 0.05) and remained constant during SIR. Post-operatively 14 patients (40%) had low serum magnesium concentrations. On day1 serum magnesium concentrations were directly associated with LDH (p < 0.05), WCC (p < 0.05) and neutrophils (p < 0.01). Whole blood TDP and basal ETKA increased while serum magnesium concentrations decreased, indicating increased requirement for thiamine and magnesium dependent enzyme activity during SIR. Therefore, thiamine and magnesium represent potentially modifiable therapeutic targets that may modulate the host inflammatory response. Erythrocyte magnesium concentrations are likely to be reliable measures of status, whereas serum magnesium concentrations and whole blood TDP may not.ClinicalTrials.gov: NCT03554668.