bluuebunny/crossref_metadata_2025 huggingface dataset:
FPredX: Interpretable models for the prediction of spectral maxima, brightness, and oligomeric states of fluorescent proteins
Authors: Tam Chunlai , Zhang Kam Y. J.
Published: October 2021

Fluorescent protein (FP) design is among the challenging protein design problems due to the tradeoffs among multiple properties to be optimized. Despite the accumulated efforts in design and characterization, progress has been slow in gaining a full understanding of sequence–property relationships to tackle the multiobjective design problem in FPs. In this study, we approach this problem by developing FPredX, a collection of gradient‐boosted decision tree models, which mapped FP sequences to four major design targets of FPs, including excitation maximum, emission maximum, brightness, and oligomeric state. By training using one‐hot encoded multiple aligned sequences with hyperparameters optimization in each model, FPredX models showed excellent prediction performance for all target properties compared with existing methods. We further interpreted the FPredX models by comparing the importance of positions along the aligned FP sequence to the predictive performance and suggested positions, which showed differential importance deemed by FPredX models to the prediction of each target property.
Novel BaSnO3/TiO2@HNTs Heterojunction Composites with Highly Enhanced Photocatalytic Activity and Stability
Authors: Li Taishan , Jiang Ao , Di Yuli , Zhang Dafu , Zhu Xiaodong , Deng Lin , Ding Xiaoyu , Chen Shanhua
Published: October 2021

The novel BaSnO3/TiO2@HNTs photocatalysts were successfully synthesized by co‐precipitation peroxide and sol‐gel methods. Microstructures, morphologies, compositions, optical and electrochemical properties of the composites were characterized by X‐ray diffraction (XRD), scanning electron microscopy (SEM), X‐ray photoelectron spectroscopy (XPS), fourier‐transform infrared spectroscopy (FT‐IR), UV‐vis diffuse reflectance spectroscopy (DRS), photoluminescence spectroscopy (PL), Brunauer‐Emmett‐Teller (BET), electrochemical impedance spectroscopy (EIS) and ion chromatography (IC) methods. The effects of different mass ratios of BaSnO3 and TiO2@HNTs, initial concentration and pH of methylene blue (MB) on the photocatalytic degradation performance of the composites were studied via photodegradation of MB under simulated sunlight irradiation. The characterization results showed that BaSnO3/TiO2 heterojunction and halloysite nanotubes (HNTs) enhanced the electron‐hole pairs separation. The BaSnO3/TiO2@HNTs (BTH‐0.6) composites presented the highest specific surface area (67.957 m2/g), photocatalytic activity (92 %), and MB (Ct=40 mg/L, pH 7) degradation efficiency (2‐4 times that of TiO2, BaSnO3 and BaSnO3/TiO2). Furthermore, the capture experiments verified that ⋅OH, h+ and ⋅O2− were the main active substances during the photo‐catalytic reaction, and a possible degradation mechanism was suggested for their photocatalytic degradation in the presence of BaSnO3/TiO2@HNTs.
Contribution of the Sub‐Surface to Electrocatalytic Activity in Atomically Precise La0.7Sr0.3MnO3 Heterostructures
Authors: Lee Jegon , Adiga Prajwal , Lee Sang A , Nam Seung Hyun , Ju Hyeon‐Ah , Jung Min‐Hyoung , Jeong Hu Young , Kim Young‐Min , Wong Cindy , Elzein Radwan , Addou Rafik , Stoerzinger Kelsey A. , Choi Woo Seok
Published: October 2021

Electrocatalytic reactions are known to take place at the catalyst/electrolyte interface. Whereas recent studies of size‐dependent activity in nanoparticles and thickness‐dependent activity of thin films imply that the sub‐surface layers of a catalyst can contribute to the catalytic activity as well, most of these studies consider actual modification of the surfaces. In this study, the role of catalytically active sub‐surface layers was investigated by employing atomic‐scale thickness control of the La0.7Sr0.3MnO3 (LSMO) films and heterostructures, without altering the catalyst/electrolyte interface. The activity toward the oxygen evolution reaction (OER) shows a non‐monotonic thickness dependence in the LSMO films and a continuous screening effect in LSMO/SrRuO3 heterostructures. The observation leads to the definition of an “electrochemically‐relevant depth” on the order of 10 unit cells. This study on the electrocatalytic activity of epitaxial heterostructures provides new insight in designing efficient electrocatalytic nanomaterials and core‐shell architectures.
Sub‐Nanometer Confined Ions and Solvent Molecules Intercalation Capacitance in Microslits of 2D Materials
Authors: Guo Yaqing , Hong Xufeng , Su Yaqiong , Luo Wen , Yu Ruohan , Wu Jinsong , Hensen Emiel J. M. , Mai Liqiang , Cao Yuancheng
Published: October 2021

The ion intercalation behavior in 2D materials is widely applied in energy storage, electrocatalysis, and desalination. However, the detailed effect of ions on the performance, combining the influence of interlayer force and the change of solvent shell, is far less well understood. Here the solvated alkali metal ions with different sizes are intercalated into the lattice of 2D materials with different spacings (Ti3C2Tx, δ‐MnO2, and reduced graphene oxide) to construct the intercalation model related with sub‐nanometer confined ions and solvent molecules to further understand the intercalation capacitance. Based on electrochemical methods and density functional theory calculation, the ions lose the electrostatic shielding solvent shell or shorten the distance between the layers, resulting in a significant increase in capacitance. It is found that the intercalation capacitance arises from the diffusion of solvated ions and is controlled by quantum and electrochemical capacitance for desolvated ions. This effect of solvation structure on performance can be applied in a variety of electrochemical interface studies and provides a new research view for energy storage mechanisms.
Demonstration of Feeding Vehicle‐Integrated Photovoltaic‐Converted Energy into the High‐Voltage On‐Board Network of Practical Light Commercial Vehicles for Range Extension
Authors: Peibst Robby , Fischer Hilke , Brunner Manuel , Schießl Andreas , Wöhe S. , Wecker Reinhard , Haase Felix , Schulte-Huxel Henning , Blankemeyer Susanne , Köntges Marc , Hollemann Christina , Brendel Rolf , Wetzel Gustav , Krügener Jan , Nonnenmacher Hermann , Mehlich Heiko , Salavei Andrei , Ding Kaining , Lambertz Andreas , Pieters Bart , Janke Stefan , Stannowski Bernd , Korte Lars
Published: October 2021

The setting up of a practical electrically driven light commercial demonstration vehicle with integrated photovoltaics (PV) is reported. The demonstrator vehicle is equipped with 15 modules based on the crystalline Si/amorphous Si heterojunction technology. The nominal total peak power under standard testing conditions is 2180 Wp. Specifically, the PV‐converted energy is fed into the high‐voltage (HV; 400 V) board‐net for a utilization of the large capacity of the HV battery and thus for direct range extension. The demonstrator vehicle is equipped with irradiation, wind, temperature, magnetic, and global positioning system sensors. Irradiation and temperature as well as the energy flows from modules, maximum power point trackers (MPPTs), low‐voltage buffer battery to HV battery via DC/DC, and from the HV battery to the loads during an exemplarily test drive day (May 31, 2021) are monitored. The range extension obtained at this day on our test route (51° 59′ N, 9° 31′ E) was 36 km, the corresponding CO2 savings account for ≈2.3 kg. The chain efficiency of the electronic components from the input side of the MPPTs to the HV output side of the DC/DC was 68.6%, whereas the DC/DC itself has an average efficiency of 90%.
Manipulating Grain Boundary Defects in π‐Conjugated Covalent Organic Frameworks Enabling Intrinsic Radical Generation for Photothermal Conversion
Authors: Chen Zhongxin , Su Yan , Tang Xiaohui , Zhang Xiaojin , Duan Chunhui , Huang Fei , Li Yuan
Published: October 2021

Defects are prevalent in covalent organic frameworks (COFs) constructed based on reversible covalent chemistries. However, manipulating defects in COFs to achieve functionalities remains a significant challenge. Herein, a facial method is provided to regulate the boundary unreacted defects in π‐conjugated COFs to generate distinct and stable paramagnetic radicals, which endow the COFs with a bulk ferromagnetic transition behavior at low temperature, and the efficient photothermal conversion with application in solar vapor generation and seawater desalination. This work not only provides new insights to tailor and control the physicochemical properties of COFs by defect engineering but also enriches the applications of COFs in solar energy utilization.
School of Data and Shifting Forms of Political Subjectivity
Authors: Dander Valentin , Macgilchrist Felicitas
Published: October 2021

Digital media are increasingly ‘data media’ and data media are involved in various forms of political activism. This chapter reconstructs political subjectivities around figurations of the ‘digital citizen’ within the field of (open) data activism. The authors draw on interviews, document analysis and concepts from modern and post-sovereign political theories of subjectivation to explore the transformative educational work of the Datenschule (School of Data) project, focusing on the intersection between open data and anti-discriminatory activism. The chapter suggests that although School of Data explicitly positions its work as supporting ‘skills’ acquisition (data literacy), indicating a modernist understanding of subjectivity, the project also generates an understanding of political subjectivation as a multiplicity of distributed transformative processes, entangling data literacy with power structures, data-related and organisational practices.
Time series analysis of foodborne diseases during 2012–2018 in Shenzhen, China
Authors: Li Siguo , Peng Zhao , Zhou Yan , Zhang Jinzhou
Published: October 2021

The present study aimed to use the autoregressive integrated moving average (ARIMA) model to forecast foodborne disease incidence in Shenzhen city and help guide efforts to prevent foodborne disease. The data of foodborne diseases in Shenzhen comes from the infectious diarrhea surveillance network, community foodborne disease surveillance network, and student foodborne disease surveillance network. The incidence data from January 2012 to December 2017 was used for the model-constructing, while the data from January 2018 to December 2018 was used for the model-validating. The mean absolute percentage error (MAPE) was used to assess the performance of the model. The monthly foodborne disease incidence from January 2012 to December 2017 in Shenzhen was between 954 and 32,863 with an incidence rate between 4.77 and 164.32/100,000 inhabitants. The ARIMA (1,1,0) was an adequate model for the change in monthly foodborne disease incidence series, yielding a MAPE of 5.34%. The mathematical formula of the ARIMA (1,1,0) model was (1 − B) × log(incidencet) = 0.04338 + εt/(1 + 0.51106B). The predicted foodborne disease incidences in the next three years were 635,751, 1,069,993, 1,800,838, respectively. Monthly foodborne disease incidence in Shenzhen were shown to follow the ARIMA (1,1,0) model. This model can be considered adequate for predicting future foodborne disease incidence in Shenzhen and can aid in the decision-making processes.
Differential Leukocyte MicroRNA Responses Following Pan T Cell, Allorecognition and Allosecretome-Based Therapeutic Activation
Authors: Yang Xining , Toyofuku Wendy M. , Scott Mark D.
Published: October 2021

Effective immunomodulation of T-cell responses is critical in treating both autoimmune diseases and cancer. Our previous studies have demonstrated that secretomes derived from control or methoxypolyethylene glycol mixed lymphocyte alloactivation assays exerted potent immunomodulatory activity that was mediated by microRNAs (miRNA). The immunomodulatory effects of biomanufactured miRNA-based allo-secretome therapeutics (SYN, TA1, IA1 and IA2) were compared to Pan T-cell activators (PHA and anti-CD3/CD28) and lymphocyte alloactivation. The differential effects of these activation strategies on resting peripheral blood mononuclear cells (PBMC) were assessed via T-cell proliferation, subset analysis and miRNA expression profiles. Mitogen-induced PBMC proliferation (> 85%) significantly exceeded that arising from either allostimulation (~ 30%) or the pro-inflammatory IA1 secretome product (~ 12%). Consequent to stimulation, the ratio of CD4 to CD8 cells of the resting PBMC (CD4:CD8; 1.7 ± 0.1) decreased in the Pan T cell, allrecognition and IA1 activated cells (averages of 1.1 ± 0.2; 1.2 ± 0.1 and 1.0 ± 0.1). These changes arose consequent to the expansion of both CD4+CD8+ and CD4–CD8– populations as well as the shrinkage of the CD4 subset and the expansion of the CD8 T cells. Importantly, these activation strategies induced vastly different miRNA expression profiles which were associated with significant differences in cellular differentiation and biological function. These findings support the concept that the “differential patterns of miRNA expression” regulate the biologic immune response in a “lock and key” manner. The biomanufacturing of miRNA-enriched secretome biotherapeutics may be a successful therapeutic approach for the systemic treatment of autoimmune diseases (TA1) and cancer (IA1).
Emulsifying properties of lentil protein preparations obtained by dry fractionation
Authors: Funke Matthias , Loeffler Myriam , Winkelmeyer Caspar , Krayer Mareike , Boom Remko , Weiss Jochen
Published: October 2021

Dry fractionated legume protein ingredients are gaining attention as alternatives to conventional solvent extracted legume proteins, being more resource efficient and often exhibiting novel functional properties. However, lack of knowledge about the relationship between composition and functionality limit a more wide-spread use of dry-fractionated legume protein in applications. In this study, lentil fractions of different degrees of refinement were prepared using air classification having protein and starch contents of 16–59% and 4–64%, respectively. The dry fractionated lentil fractions could emulsify and stabilize 10 wt% oil-in-water emulsions, while a conventional lentil protein isolate used for comparison was not able to form stable emulsions. The latter had significantly larger mean droplet diameters (around 20 µm) due to droplet flocculation than emulsions made with the different lentil fractions ranging between 0.3 and 5.5 µm. Similar surface charges (between −22 and −31 mV) indicated that the discrepancy could be ascribed to differences in steric repulsion and mechanical strength of the interfacial layers between conventionally and dry fractionated lentil. Storage stability tests of emulsions stabilized with dry fractionated samples resulted in separation into a low and higher density phase with the individual droplets being stable against coalescence in both phases. The phase separation was attributed to gravimetrical sedimentation of larger insoluble components accumulating in the denser phase, which was impacted by the degree of refinement by air classification. The results highlight the potential of dry fractionation for the production of sustainable ingredients with unique composition and functionality.
The force-generation capacity of the tibialis anterior muscle at different muscle–tendon lengths depends on its motor unit contractile properties
Authors: Cudicio Alessandro , Martinez-Valdes Eduardo , Cogliati Marta , Orizio Claudio , Negro Francesco
Published: October 2021

Purpose

Muscle–tendon length can influence central and peripheral motor unit (MU) characteristics, but their interplay is unknown. This study aims to explain the effect of muscle length on MU firing and contractile properties by applying deconvolution of high-density surface EMG (HDEMG), and torque signals on the same MUs followed at different lengths during voluntary contractions.

Methods

Fourteen participants performed isometric ankle dorsiflexion at 10% and 20% of the maximal voluntary torque (MVC) at short, optimal, and long muscle lengths (90°, 110°, and 130° ankle angles, respectively). HDEMG signals were recorded from the tibialis anterior, and MUs were tracked by cross-correlation of MU action potentials across ankle angles and torques. Torque twitch profiles were estimated using model-based deconvolution of the torque signal based on composite MU spike trains.

Results

Mean discharge rate of matched motor units was similar across all muscle lengths (P = 0.975). Interestingly, the increase in mean discharge rate of MUs matched from 10 to 20% MVC force levels at the same ankle angle was smaller at 110° compared with the other two ankle positions (P = 0.003), and the phenomenon was explained by a greater increase in twitch torque at 110° compared to the shortened and lengthened positions (P = 0.002). This result was confirmed by the deconvolution of electrically evoked contractions at different stimulation frequencies and muscle–tendon lengths.

Conclusion

Higher variations in MU twitch torque at optimal muscle lengths likely explain the greater force-generation capacity of muscles in this position.
Stochastic local FEM for computational homogenization of heterogeneous materials exhibiting large plastic deformations
Authors: Pivovarov Dmytro , Mergheim Julia , Willner Kai , Steinmann Paul
Published: October 2021

Computational homogenization is a powerful tool allowing to obtain homogenized properties of materials on the macroscale from simulations of the underlying microstructure. The response of the microstructure is, however, strongly affected by variations in the microstructure geometry. In particular, we consider heterogeneous materials with randomly distributed non-overlapping inclusions, which radii are also random. In this work we extend the earlier proposed non-deterministic computational homogenization framework to plastic materials, thereby increasing the model versatility and overall realism. We apply novel soft periodic boundary conditions and estimate their effect in case of non-periodic material microstructures. We study macroscopic plasticity signatures like the macroscopic von-Mises stress and make useful conclusions for further constitutive modeling. Simulations demonstrate the effect of the novel boundary conditions, which significantly differ from the standard periodic boundary conditions, and the large influence of parameter variations and hence the importance of the stochastic modeling.
An approach for evaluating the bioavailability and risk assessment of potentially toxic elements using edible and inedible plants—the Remance (Panama) mining area as a model
Authors: González-Valoys Ana Cristina , Jiménez Salgado José Ulises , Rodríguez Rita , Monteza-Destro Tisla , Vargas-Lombardo Miguel , García-Noguero Eva María , Esbrí José María , Jiménez-Ballesta Raimundo , García-Navarro Francisco Jesús , Higueras Pablo
Published: October 2021

Mining affects the environment, particularly through the persistence of accumulation of tailings materials; this is aggravated under tropical climatic conditions, which favours the release of potentially toxic elements (PTEs) bioavailable to the local flora and fauna and supposing a risk to human health. The Remance gold mine (Panamá), exploited intermittently for more than 100 years, and has remained derelict for over 20 years. Within the area live farmers who carry out subsistence agriculture and livestock activities. The objective of this study has been to study the transference of PTEs in the local agricultural soil-plants system, with the goal of identifying their bioavailability to perform a human risk assessment. The results obtained of the Bioaccumulation coefficient in local plants show very weak to strong absorption of As (< 0.001–1.50), Hg (< 0.001–2.38), Sb (0.01–7.83), Cu (0.02–2.89), and Zn (0.06–5.32). In the case of Cu in grass (18.3 mg kg−1) and plants (16.9 mg kg−1) the concentrations exceed the maximum authorised value in animal nutrition for ruminants (10 mg kg−1). The risk to human health for edible plants exceeds the non-carcinogenic risk for rice, corn, cassava, and tea leaves for Sb (HQ 19.450, 18.304, 6.075, 1.830, respectively), the carcinogenic risk for Cu (CR = 2.3 × 10–3, 7.7 × 10 −4, 1.1 × 10–3, 1.0 × 10–3, respectively), and the carcinogenic risk for As in rice, corn and tea leaves (CR = 8 × 10–5, 3 × 10–5, 3 × 10–5, respectively). Urgent measures are needed to alleviate these effects.
A Dynamical Prospective on Interannual Geomagnetic Field Changes
Authors: Gillet N. , Gerick F. , Angappan R. , Jault D.
Published: October 2021

Geomagnetic observations from satellites have highlighted interannual variations in the rate of change of the magnetic field originating from Earth’s core. Downward continued to the core surface, these variations primarily show up in the equatorial belt. First, we recall the main characteristics of these patterns, addressing their spatio-temporal resolution, as seen from field models. We then review the several dynamical frameworks proposed so far to understand and model these observations, which populate the frequency spectrum on time scales close to the Alfvén time$$\tau _A\approx 2$$τA≈2yr, much shorter than the vortex turnover time$$\tau _U\approx 150$$τU≈150yr in Earth’s core. Magnetic–Archimedes–Coriolis (MAC) waves in a stratified layer below the core surface constitute a first possibility in the case of a sub-adiabatic heat flux at the top of the core. Their period may reach the interannual range for a layer thickness less than$$\approx 30$$≈30km, for a buoyancy frequency of the order of the Earth’s rotation rate. An alternative has been proposed in a context where the Coriolis force dominates the momentum balance, rendering transient motions almost invariant along the rotation axis (quasi-geostrophy, QG). Torsional Alfvén waves, consisting of axisymmetric QG motions, operate at periods similar to the Alfvén time, but are not sufficient to explain the interannual field changes, which require non-axisymmetric motions. QG Alfvén waves (involving the Coriolis and magnetic forces) constitute another possibility, with inertia playing an important role. They have been detected in the latest generation of geodynamo simulations, propagating in a ubiquitous manner at a speed slightly less than the Alfvén velocity. They are localized in longitude and as a result their description requires high azimuthal wavenumber. But the branch of QG waves with large extent in azimuth is also worth considering, as it reaches interannual periods as their radial wavenumber is increased. The excitation of such high-frequency dynamics is discussed with respect to the temporal spectrum of the core field, which presents a slope$$\sim f^{-4}$$∼f-4for periods approximately between$$\tau _A$$τAand$$\tau _U$$τU. We finally summarize the main geophysical implications of the existence of this interannual dynamics on core and lower mantle structure, properties, and dynamics.
Price cap regulation and water quality
Authors: Bjørner Thomas Bue , Hansen Jacob Victor , Jakobsen Astrid Fanger
Published: October 2021

A number of studies suggest that price cap regulation may reduce the quality of the regulated good. This paper analyzes the impact on drinking water quality of a shift from cost-of-service to price cap regulation in Denmark, using a balanced panel of drinking water companies, for the period 2008 to 2016. The price cap was introduced in 2011 for companies above a certain threshold size. We exploit this quasi-experimental setting to estimate the impact of the shift in regulation using a regression discontinuity difference-in-differences approach. Our measure of drinking water quality is based on results from a compulsory surveillance drinking water testing program, which investigates whether or not water samples contain a level of microbiological content that exceeds limit values. More specifically, we compare the change over time in water quality for a treatment group of 113 companies regulated with price caps that have a size close to the threshold size for being regulated, with the change in drinking water quality for a control group of 282 companies that are below but close to the threshold size. We find that the shift in regulation has not caused a reduction in drinking water quality in Denmark.
Can machine learning-based analysis of multiparameter MRI and clinical parameters improve the performance of clinically significant prostate cancer diagnosis?
Authors: Peng Tao , Xiao JianMing , Li Lin , Pu BingJie , Niu XiangKe , Zeng XiaoHui , Wang ZongYong , Gao ChaoBang , Li Ci , Chen Lin , Yang Jin
Published: October 2021

Purpose

To establish machine learning(ML) models for the diagnosis of clinically significant prostate cancer (csPC) using multiparameter magnetic resonance imaging (mpMRI), texture analysis (TA), dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) quantitative analysis and clinical parameters and to evaluate the stability of these models in internal and temporal validation.

Methods

The dataset of 194 men was split into training (n = 135) and internal validation (n = 59) cohorts, and a temporal dataset (n = 58) was used for evaluation. The lesions with Gleason score ≥ 7 were defined as csPC. Logistic regression (LR), stepwise regression (SR), classical decision tree (cDT), conditional inference tree (CIT), random forest (RF) and support vector machine (SVM) models were established by combining mpMRI-TA, DCE-MRI and clinical parameters and validated by internal and temporal validation using the receiver operating characteristic (ROC) curve and Delong’s method.

Results

Eight variables were determined as important predictors for csPC, with the first three related to texture features derived from the apparent diffusion coefficient (ADC) mapping. RF, LR and SR models yielded larger and more stable area under the ROC curve values (AUCs) than other models. In the temporal validation, the sensitivity was lower than that of the internal validation (p < 0.05). There were no significant differences in specificity, accuracy, positive predictive value (PPV), negative predictive value (NPV) and AUC (p > 0.05).

Conclusions

Each machine learning model in this study has good classification ability for csPC. Compared with internal validation, the sensitivity of each machine learning model in temporal validation was reduced, but the specificity, accuracy, PPV, NPV and AUCs remained stable at a good level. The RF, LR and SR models have better classification performance in the imaging-based diagnosis of csPC, and ADC texture-related parameters are of the highest importance.
Studies of Bainitic Steel for Rail Applications Based on Carbide-Free, Low-Alloy Steel
Authors: Adamczyk-Cieślak Bogusława , Koralnik Milena , Kuziak Roman , Majchrowicz Kamil , Mizera Jarosław
Published: October 2021

This paper describes the development and characterisation of bainitic steel for rail applications based on carbide-free, low-alloy steel. The results show that after rolling and subsequently cooling, the designed carbide-free bainitic steel exhibits better mechanical performance than standard pearlitic steel. This is because of its fine, carbide-free bainitic microstructure, which consists of bainitic ferrite and retained austenite laths. Microstructural and mechanical property analysis was carried out using scanning and transmission electron microscopy, X-ray diffraction, hardness measurements, tensile and low-cycle fatigue tests. The obtained results demonstrate that during low cyclic deformation, a partial transformation of the retained austenite into deformed martensite α′ takes place, and strain-induced martensitic transformation occurs. The initial strengthening of the material during low-cycle fatigue was caused by the transformation of austenite into martensite and the increase in the dislocation density of the steel. In addition, an optimal amount of retained austenite in the form of thin layers and islands (dimensions not exceeding 1 µm) made it possible to obtain a high yield while maintaining the high plasticity of the steel. These microstructural features also contributed to the high crack resistance of the tested carbide-free bainitic steel.
NMR 1H, 13C, 15N backbone resonance assignments of the T35S and oncogenic T35S/Q61L mutants of human KRAS4b in the active, GppNHp-bound conformation
Authors: Sharma Alok K. , Dyba Marcin , Tonelli Marco , Smith Brian , Gillette William K. , Esposito Dominic , Nissley Dwight V. , McCormick Frank , Maciag Anna E.
Published: October 2021

RAS proteins cycling between the active-form (GTP-bound) and inactive-form (GDP-bound) play a key role in cell signaling pathways that control cell survival, proliferation, and differentiation. Mutations at codon 12, 13, and 61 in RAS are known to attenuate its GTPase activity favoring the RAS active state and constitutively active downstream signaling. This hyperactivation accounts for various malignancies including pancreatic, lung, and colorectal cancers. Active KRAS is found to exist in equilibrium between two rapidly interconverting conformational states (State1–State2) in solution. Due to this dynamic feature of the protein, the 1H–15N correlation cross-peak signals of several amino acid (AA) residues of KRAS belonging to the flexible loop regions are absent from its 2D 1H–15N HSQC spectrum within and near physiological solution pH. A threonine to serine mutation at position 35 (T35S) shifts the interconverting equilibrium to State1 conformation and enables the emergence of such residues in the 2D 1H–15N HSQC spectrum due to gained conformational rigidity. We report here the 1HN, 15N, and 13C backbone resonance assignments for the 19.2 kDa (AA 1–169) protein constructs of KRAS-GppNHp harboring T35S mutation (KRAST35S/C118S-GppNHp) and of its oncogenic counterpart harboring the Q61L mutation (KRAST35S/Q61L/C118S-GppNHp) using heteronuclear, multidimensional NMR spectroscopy at 298 K. High resolution NMR data allowed the unambiguous assignments of 1H–15N correlation cross-peaks for all the residues except for Met1. Furthermore, 2D 1H–15N HSQC overlay of two proteins assisted in determination of Q61L mutation-induced chemical shift perturbations for select residues in the regions of P-loop, Switch-II, and helix α3.
Existence of Partially Degenerate Electrical Transport in Intermetallic Cu2SnSe3 Thermoelectric System Sintered at Different Temperatures
Authors: Gurukrishna K. , Nikhita H. R. , Swamy S. M. Mallikarjuna , Rao Ashok
Published: October 2021

A detailed investigation on the temperature dependent electrical properties of Cu2SnSe3 system, synthesized via conventional solid-state reaction at different sintering temperatures are presented in this communication. All the samples exhibit degenerate semiconducting nature at low temperatures. The existence of small polarons and hence electron–phonon interactions are confirmed at temperatures below 400 K. A transition was observed from degenerate to non-degenerate semiconducting behaviour at high temperatures (T > 400 K). The study confirms the unusual transition in electrical resistivity as well as thermopower at high temperatures in all the compounds, demonstrating the existence of minority carrier excitation along with temperature-triggered ionisation of the defects. The transport behaviour is further supported by an upward movement of Fermi level away from the valence band. Highest weighted mobility of 8.2 cm2 V−1 s−1 at 673 K was obtained for the sample sintered at 1073 K. A considerable decrease in electrical resistivity with increase in temperature (T > 400 K) has driven the power factor to increase exponentially, thereby achieving highest value of 188 µV/mK2 (at 673 K) for the sample sintered at 673 K.

Graphic abstract
Digestate Post-treatment and Upcycling: Unconventional Moisturizing Agent for Food Waste In-Vessel Composting
Authors: Chaher Nour El Houda , Nassour Abdallah , Hamdi Moktar , Nelles Michael
Published: October 2021

Nowadays, Tunisia faces challenging environmental and energy issues which relate mainly to the implementation of an appropriate solid waste management system capable of dealing with the high production of biowaste on the one hand, and the increased need for water and energy resources on the other. Therefore, the current study is intended to develop a closed cycle technical concept treating mainly food waste (FW) through combined biological processes. In this approach, FW anaerobic digestion (AD) was destined to provide a valuable input material for FW in vessel-composting by exploiting the produced digestates. To this end, the gathered AD-effluents of three systems (D1, D2, D3) were entirely analyzed to select, as a further step, the most suitable one to be subject of the suggested post-treatment. Hence, several physiochemical parameters were examined as key performance indicators. It mainly consisted of moisture content, pH, C:N ratio and heavy metals contents. The current findings depicted that the generated digestates were characterized by a high moisture content which inspired its utilization as an unconventional moisturizing agent (MA) aiming to reduce the fresh water consumption during the composting process. Thus, two experimental setups were carried out to evaluate the effect of the selected digestate on FW-in-vessel composting process performance, as a non-standard MA inserted to A2, comparing to the unamended one (A1) which was moistened by fresh water. In fact, basing on the above-mentioned criteria, the relatively high C:N ratio (of around 15), as well as the relatively significant rate of the required macro- and micro-nutrients promoted the exploitation of biochar-rich digestate (D3) as not only an efficient unconventional MA, but also as a composting process booster. Furthermore, the results revealed that the addition of D3 improved significantly the composting process performance in terms of steering parameters including the attained temperature, MC and pH. When it comes to the maturity and stability assessment, the decreased profiles of C:N ratio, the nitrification index (NI), as well as the respiration activity (AT4) ascertained the fulfilment of the required conditions for both A1 and A2 to produce stable and mature end-products. However, regarding the compost quality, the examined concentrations of heavy metals met the requirement set by German standards and attested that both A1 and A2 generated highly-qualified products, rated as class B and A, respectively. Furthermore, it is noteworthy to mention that even the AD-effluents which were classified as an “inappropriate substrate” to be inserted to the composters, met the required criteria to be applied directly to land as a highly-qualified liquid biofertilizer. This latter ascertained, additionally, the efficiency and feasibility of the suggested closed cycle for a sustainable FW management.

Graphic Abstract
4D Finite element modeling of stress distribution in depleted reservoir of south Iraq oilfield
Authors: Allawi Raed H. , Al-Jawad Mohammed S.
Published: October 2021

The harvest of hydrocarbon from the depleted reservoir is crucial during field development. Therefore, drilling operations in the depleted reservoir faced several problems like partial and total lost circulation. Continuing production without an active water drive or water injection to support reservoir pressure will decrease the pore and fracture pressure. Moreover, this depletion will affect the distribution of stress and change the mud weight window. This study focused on vertical stress, maximum and minimum horizontal stress redistributions in the depleted reservoirs due to decreases in pore pressure and, consequently, the effect on the mud weight window. 1D and 4D robust geomechanical models are built based on all available data in a mature oil field. The 1D model was used to estimate all mechanical rock properties, stress, and pore pressure. The minimum and maximum horizontal stress were determined using the poroelastic horizontal strain model. Furthermore, the mechanical properties were calibrated using drained triaxial and uniaxial compression tests. The pore pressure was tested using modular dynamic tester log MDT. The Mohr–Coulomb model was applied in the 4D model to calculate the stress distribution in the depleted reservoir. According to study wells, the target area has been classified into four main groups in Mishrif reservoir based on depletion: highly, moderately, slightly, and no depleted region. Also, the results showed that the units had been classified into three main categories based on depletion state (from above to low depleted): L1.1, L1.2, and M1. The mean average reduction in minimum horizontal stress magnitude was 322 psi for L1.1, 183.86 psi for L1.2, and 115.56 psi for M1. Thus, the lower limit of fracture pressure dropped to a high value in L1.1, which is considered a weak point. As a result of changing horizontal stress, the mud weight window became narrow.
Omi inhibition ameliorates neuron apoptosis and neurological deficit after subarachnoid hemorrhage in rats
Authors: Du Yuanfeng , Yang Dingbo , Dong Xiaoqiao , Du Quan , Wang Ding , Shen Yongfeng , Yu Wenhua
Published: October 2021

Background

Subarachnoid hemorrhage (SAH) is a severe neurological emergency, resulting in cognitive impairments and threatening human's health. Currently, SAH has no effective treatment. It is urgent to search for an effective therapy for SAH.

Objective

To explore the expression of Omi protein after subarachnoid hemorrhage in rats.

Methods

SAH rat model was established by injecting blood into the prechiasmatic cistern. Neurological deficit was assessed by detecting neurological deficit scores and brain tissue water contents. Apoptotic cells were evaluated by TUNEL staining and IHC staining. Omi and Cleaved caspase 3 expressions in nerve cells were determined by double staining using IF. Apoptosis-related proteins were measured by Western blotting assay.

Results

SAH rat model was successfully established, showing more apoptotic cells and high neurological deficit scores in SAH rat. In SAH rat model, Omi expression in nerve cells was elevated and the upregulation of Omi mainly occurred in cytoplasm, accompanied by the degradation of XIAP and the increased cleaved caspase 3/9 and cleaved PARP. Once treated with UCF-101, a specific inhibitor of Omi, the increased cell apoptosis, left/right brain moisture contents and neurological deficits were notably reversed in SAH rat brain. Of note, SAH-induced the increases of apoptosis-related protein in nerve cells were also rescued by the administration of UCF-101.

Conclusions

UCF-101-mediated Omi inhibition decreased the degradation of XIAP and subsequently inhibited the activation of apoptosis-related proteins, decreased nerve cell apoptosis, leading to the improvement on early brain injury in SAH rat. UCF-101-based Omi inhibition may be used to treat SAH with great potential application.
An intensive study plot to investigate chestnut tree reproduction
Authors: Larue Clément , Barreneche Teresa , Petit Rémy J.
Published: October 2021

Key message

Pollination is a key step for fruit production. To provide a tool for future in-depth analysis of pollination in chestnut, we describe in detail a chestnut orchard (location, genotype, phenotype and seed-set of all trees).

Context

Chestnuts, which are insect-pollinated trees, have been massively planted around the world for nut production. Orchards are planted with clonal varieties selected from crosses between the European chestnuts (Castanea sativa) and Japanese chestnuts (C. crenata) or Chinese chestnuts (C. mollissima) because these two last species are tolerant to blight and ink diseases.

Aims

To characterize chestnut genetic resources and accurately model male and female fitness as well as pollen exchanges in orchards, we characterized all chestnuts of the INRAE chestnut germplasm collection located near Bordeaux (France).

Methods

All chestnut trees were geolocated and genotyped using 79 SNP and 98 SSR loci. We scored their flowering phenology using chestnut BBCH scale and precisely described their phenotype (height, diameter a breast height (DBH), canopy diameter…), their capacity to produce pollen (flower type, catkins length…) and their fruit production (number of burrs, seed-set…).

Results

We geolocated 275 trees and genotyped 273 of them. We identified 115 unique genotypes and assigned each genotype to species. To assess phenology, we evaluated 244 trees twice a week, for 6 weeks from early June to mid-July. We also described tree phenotypes with 11 variables, pollen production with 5 variables and fruit production with 3 variables. All measures were recorded in 2018 except seed set that was measured two consecutive years, in 2018 and 2019.

Conclusion

The data collected is very detailed and allows modelling precisely pollen exchanges between trees. Parts of this data have been successfully published in scientific articles.

Data are available at: https://data.inrae.fr/dataset.xhtml?persistentId=doi:10.15454/GSJSWW

Associated metadata are available at:https://metadata-afs.nancy.inra.fr/geonetwork/srv/fre/catalog.search#/metadata/02c5ca07-1536-4f89-9a0c-9e8d44a91287
Reappraisal—but not Suppression—Tendencies Determine Negativity Bias After Laboratory and Real-World Stress Exposure
Authors: Raio Candace M. , Harp Nicholas R. , Brown Catherine C. , Neta Maital
Published: October 2021

Higher reactivity to stress exposure is associated with an increased tendency to appraise ambiguous stimuli as negative. However, it remains unknown whether tendencies to use emotion regulation strategies—such as cognitive reappraisal, which involves altering the meaning or relevance of affective stimuli—can shape individual differences regarding how stress affects perceptions of ambiguity. Here, we examined whether increased reappraisal use is one factor that can determine whether stress exposure induces increased negativity bias. In Study 1, healthy participants (n = 43) rated the valence of emotionally ambiguous (surprised) faces before and after an acute stress or control manipulation and reported reappraisal habits. Increased negativity ratings were milder for stressed individuals that reported more habitual reappraisal use. In Study 2 (n = 97), we extended this investigation to real-world perceived stress before and during the COVID-19 pandemic. We found that reappraisal tendency moderates the relationship between perceived stress and increased negativity bias. Collectively, these findings suggest that the propensity to reappraise determines negativity bias when evaluating ambiguity under stress.
Dispersion and Swellability of Ternary Surfactant Co-Modified Montmorillonites
Authors: Yu Wei Hua , Liu Jia Hui , Wang Min , Li Na , Zhang Jun Rui , Huang Tian Hao , Zhou Chun Hui
Published: October 2021

Organo-montmorillonite (OMnt) has wide applications in paints, clay-polymer nanocomposites, biomaterials, etc. In most cases, the dispersibility and swellability of OMnt dictate the performance of OMnt in the target products. Previous studies have revealed that the properties can be improved when multiple organic species are co-introduced into the interlayer space of montmorillonite (Mnt). In the present study, single surfactant erucylamide (EA), dual-surfactants cetyltrimethyl ammonium bromide (CTAB) and octadecyltrimethyl ammonium chloride (OTAC), and ternary-surfactants EA, CTAB, and OTAC were co-introduced into Mnt by solution intercalation. The resulting OMnts were characterized by powder X-ray diffraction (XRD), Fourier-transform infrared (FTIR) spectroscopy, thermogravimetry-differential thermogravimetry (TG-DTG), water contact-angle tests, scanning electronic microscopy (SEM), laser particle-size analysis, and swelling indices. Mnt co-modified by ternary CTAB, OTAC, and EA led to a large d001 value (4.20 nm), surface hydrophobicity with a contact angle of 95.6°, swellability (50 mL/g) with small average particle sizes (2.1−2.8 μm) in xylene, and >99% of the OMnt particles were kept as <5 μm in deionized water. The formation of EA-modified-Mnt was proposed according to hydrophobic affinity, hydrogen bonding, and van der Waals forces. The nanoplatelets of the CTA+, OTA+, and EA co-modified OMnts in xylene were assembled into a house-of-cards structure by face-to-edge and edge-to-edge associations. The electrostatic attractions, electrostatic and steric repulsions, and hydrophobic interactions were responsible for the good dispersibility of OMnt in xylene. The ternary surfactant co-modified OMnt with high dispersion and swellability will make OMnt better suited for real-world applications.
Stahl's Illustrated Mood Stabilizers
Authors: Stahl Stephen M. , Muntner Nancy
Published: October 2021

All of the titles in the Stahl's Illustrated series are designed to be fun. Concepts are illustrated by full-color images that will be familiar to all readers of Stahl's Essential Psychopharmacology, 3rd Edition and The Prescriber's Guide. The visual learner will find that these books make psychopharmacology concepts easy to master, while the non-visual learner will enjoy a shortened text version of complex psychopharmacology concepts. Within each book, each chapter builds on previous chapters, synthesizing information from basic biology and diagnostics to building treatment plans and dealing with complications and comorbidities. Novices may want to approach Stahl's Illustrated series by first looking through all the graphics and gaining a feel for the visual vocabulary. Readers more familiar with these topics should find that going back and forth between images and text provides an interaction with which to vividly conceptualize complex pharmacologies. And, to help guide the reader toward more in-depth learning about particular concepts, each book ends with a Suggested Reading section.
COVID-19 patients with increasing age experience differential time to initial medical care and severity of symptoms
Authors: Mancilla-Galindo J. , Kammar-García A. , Martínez-Esteban A. , Meza-Comparán H. D. , Mancilla-Ramírez J. , Galindo-Sevilla N.
Published: October 2021

We conducted a retrospective observational study in patients with laboratory-confirmed coronavirus disease (COVID-19) who received medical care in 688 COVID-19 ambulatory units and hospitals in Mexico City between 24 February 2020 and 24 December 2020, to study if the elderly seek medical care later than younger patients and their severity of symptoms at initial medical evaluation. Patients were categorised into eight groups (<20, 20–29, 30–39, 40–49, 50–59, 60–69, 70–79 and ≥80 years). Symptoms at initial evaluation were classified according to a previously validated classification into respiratory and non-respiratory symptoms. Comparisons between time from symptom onset to medical care for every age category were performed through variance analyses. Logistic regression models were applied to determine the risk of presenting symptoms of severity according to age, and mortality risk according to delays in medical care. In total, 286 020 patients were included (mean age: 42.8, s.d.: 16.8 years; 50.4% were women). Mean time from symptom onset to medical care was 4.04 (s.d.: 3.6) days and increased with older age categories (P < 0.0001). Mortality risk increased by 6.4% for each day of delay in medical care from symptom onset. The risk of presenting with the symptoms of severity was greater with increasing age categories. In conclusion, COVID-19 patients with increasing ages tend to seek medical care later, with higher rates of symptoms of severity at initial presentation in both ambulatory units and hospitals.