bluuebunny/crossref_metadata_2025_split huggingface dataset:
Designing highly potent compounds using a chemical language model
Authors: Chen Hengwei , Bajorath Jürgen 
Published: May 2023

AbstractCompound potency prediction is a major task in medicinal chemistry and drug design. Inspired by the concept of activity cliffs (which encode large differences in potency between similar active compounds), we have devised a new methodology for predicting potent compounds from weakly potent input molecules. Therefore, a chemical language model was implemented consisting of a conditional transformer architecture for compound design guided by observed potency differences. The model was evaluated using a newly generated compound test system enabling a rigorous assessment of its performance. It was shown to predict known potent compounds from different activity classes not encountered during training. Moreover, the model was capable of creating highly potent compounds that were structurally distinct from input molecules. It also produced many novel candidate compounds not included in test sets. Taken together, the findings confirmed the ability of the new methodology to generate structurally diverse highly potent compounds.
Comparison of high-dose IVIG and rituximab versus rituximab as a preemptive therapy for de novo donor-specific antibodies in kidney transplant patients
Authors: Kim Hyung Woo , Lee Juhan , Heo Seok-Jae , Kim Beom Seok , Huh Kyu Ha , Yang Jaeseok 
Published: May 2023

AbstractDe novo donor-specific antibody (dnDSA) is associated with a higher risk of kidney graft failure. However, it is unknown whether preemptive treatment of subclinical dnDSA is beneficial. Here, we assessed the efficacy of high-dose intravenous immunoglobulin (IVIG) and rituximab combination therapy for subclinical dnDSA. An open-label randomized controlled clinical trial was conducted at two Korean institutions. Adult (aged ≥ 19 years) kidney transplant patients with subclinical class II dnDSA (mean fluorescence intensity ≥ 1000) were enrolled. Eligible participants were randomly assigned to receive rituximab or rituximab with IVIG at a 1:1 ratio. The primary endpoint was the change in dnDSA titer at 3 and 12 months after treatment. A total of 46 patients (24 for rituximab and 22 for rituximab with IVIG) were included in the analysis. The mean baseline estimated glomerular filtration rate was 66.7 ± 16.3 mL/min/1.73 m2. The titer decline of immune-dominant dnDSA at 12 months in both the preemptive groups was significant. However, there was no difference between the two groups at 12 months. Either kidney allograft function or proteinuria did not differ between the two groups. No antibody-mediated rejection occurred in either group. Preemptive treatment with high-dose IVIG combined with rituximab did not show a better dnDSA reduction compared with rituximab alone.Trial registration: IVIG/Rituximab versus Rituximab in Kidney Transplant With de Novo Donor-specific Antibodies (ClinicalTrials.gov Identifier: NCT04033276, first trial registration (26/07/2019).
H2O2 selectively damages the binuclear iron-sulfur cluster N1b of respiratory complex I
Authors: Strotmann Lisa , Harter Caroline , Gerasimova Tatjana , Ritter Kevin , Jessen Henning J. , Wohlwend Daniel , Friedrich Thorsten 
Published: May 2023

AbstractNADH:ubiquinone oxidoreductase, respiratory complex I, plays a major role in cellular energy metabolism by coupling electron transfer with proton translocation. Electron transfer is catalyzed by a flavin mononucleotide and a series of iron-sulfur (Fe/S) clusters. As a by-product of the reaction, the reduced flavin generates reactive oxygen species (ROS). It was suggested that the ROS generated by the respiratory chain in general could damage the Fe/S clusters of the complex. Here, we show that the binuclear Fe/S cluster N1b is specifically damaged by H2O2, however, only at high concentrations. But under the same conditions, the activity of the complex is hardly affected, since N1b can be easily bypassed during electron transfer.
Maturity-associated variation in the body size, physical fitness, technical efficiency, and network-based centrality measures in young soccer players
Authors: Borges Paulo Henrique , da Costa Julio Cesar , Ramos-Silva Luiz Fernando , Menegassi Vanessa Menezes , Praça Gibson Moreira , Moura Felipe Arruda , Ronque Enio Ricardo Vaz 
Published: May 2023

AbstractThis study aimed to observe the relationships between the maturity status on the network-based centrality measures of young athletes in small-sided soccer games (SSG). The study included 81 male players (14.4 ± 1.1 years). Measurements included height, sitting height, body mass, and bone age (TW3 method). The applied protocols were the following: Countermovement Jump (CMJ), Yo-Yo Intermittent Recovery Test Level 1 (YYIRT1), Repeated Sprints Ability (RSA), observational analysis of techniques, and interactions performed by players in SSG. The relationship between the set of evaluated variables within each maturity status was obtained from the correlational analysis of networks (P < 0.05). The maturity status explained a significant portion of the variance in body mass (η2 = 0.37), height (η2 = 0.30), sitting height (η2 = 0.30), and performance on the YYIRT1 (η2 = 0.08), CMJ (η2 = 0.14), and RSA (η2 = 0.13). No effect of maturity status on network-based centrality measures of young athletes was identified (P > 0.05). For the late maturity group, there was a correlation between the degree of centrality and physical growth indicators (rmean = 0.88). For players with maturation “on time”, physical growth indicators relate to the degree of prestige (rmean = 0.36). It is concluded that body size and bone age impact how late and on-time maturity groups interact within the match.
Efficacy of a newly developed guidewire for selective biliary access
Authors: Park Do Hyun , Han Joung-Ho , Lee Tae Hoon , Yang Jae Kook , Lee Ji Sung , Lee Yong Hun , Takenaka Mamoru , Park Sang-Heum 
Published: May 2023

AbstractA clinical efficacy study of 0.025-inch guidewires (GWs) according to mechanical property analysis has not been reported yet. This study was designed to evaluate the clinical efficacy of a newly developed 0.025-inch GW for biliary access according to the basic mechanical property. Commercially available 0.025-inch GWs were in vitro tested based on parameters of mechanical property. Patients with naïve papilla requiring diagnostic or therapeutic ERCP were randomly assigned to an experimental 0.025-inch newly developed GW or a control 0.025-inch GW group. Technical success rate of wire-guided cannulation (WGC), difficult biliary cannulation (DBC), and adverse event rates were measured in this multicenter randomized trial. The technical success rate of primary WGC was 79.1% (151 of 191) in the experimental group and 70.8% (131 of 185) in the control group (95% two-sided confidence interval: 8.25%; p < 0.001; for a noninferiority margin of 15%). The technical success rate including cross-over to each other was also non-inferior. However, the chi-square test showed a statistical difference (81.7% vs. 68.1%; p = 0.002). Median biliary cannulation time was shorter in the experimental group (53 s vs. 77 s; p = 0.047). The rate of DBC was more frequent in the control group (34.6% vs. 50.3% p = 0.002). Multivariate analysis revealed that control group was one of contributing factors for DBC. Overall rate of post-ERCP pancreatitis was not different (4.7% vs. 8.6%; p = 0.125). WGC using a newly developed GW with superior physical performance GW in a bench test showed similar clinical efficacy and the rate of DBC was significantly lower in experimental GW.
Mechanistic study of the effect of potassium ferrate and straw fiber on the enhancement of strength in cement-based solidified municipal sludge
Authors: Yang Qiyong , Xu Weixin , Yang Yahong , Liu Xinxia , Su Qizheng , Zhang Yangfan , Wang Ji , Luo Xiang , Zhou Mengjing , Luo Weiping , Ge Haoran 
Published: May 2023

AbstractThe high content of organic matter in sludge is the primary reason for the poor solidifying effect and excessive dosage of the cement base. In this study, potassium ferrate and straw fiber are utilized to synergistically enhance the solidifying effect of the cement and elaborate the strength mechanisms. Among them, potassium ferrate was selected to oxidize and crack the structure of organic matter in sludge and consume part of organic matter; straw fiber was used as an adsorption material to absorb some of the organic material and reduce its interference with the cement hydration reaction; the skeleton function of straw fiber in solidified sludge was used to improve the final solidified sludge strength. It is shown that the presence of these two additives significantly improved the cement solidification strength and reduced the moisture content of the solidified body. Moreover, the moisture content and strength followed an obvious linear relationship (adjusted R2 = 0.92), with the strength increasing as the moisture content decreased. After pretreatment with potassium ferrate, the free water content in the dewatered sludge increased by 4.5%, which was conducive to the adequate hydration reaction with cement. The analysis using X-ray diffraction (XRD), scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDS), and mercury intrusion porosimetry (MIP) revealed potassium ferrate synergizes with straw fibers to promote the production of hemihydrate gypsum and gismondine. However, hemihydrate gypsum, calcium carbonate, and gismondine resulted in structural swelling, which was confirmed by the microscopic morphology and pore structure analysis. However, the adverse effects due to swelling were offset by the increase in strength brought by the above crystalline substances.
A sense-antisense RNA interaction promotes breast cancer metastasis via regulation of NQO1 expression
Authors: Culbertson Bruce , Garcia Kristle , Markett Daniel , Asgharian Hosseinali , Chen Li , Fish Lisa , Navickas Albertas , Yu Johnny , Woo Brian , Nanda Arjun Scott , Choi Benedict , Zhou Shaopu , Rabinowitz Joshua , Goodarzi Hani 
Published: May 2023

AbstractAntisense RNAs are ubiquitous in human cells, yet their role is largely unexplored. Here we profiled antisense RNAs in the MDA-MB-231 breast cancer cell line and its highly lung metastatic derivative. We identified one antisense RNA that drives cancer progression by upregulating the redox enzyme NADPH quinone dehydrogenase 1 (NQO1), and named it NQO1-AS. Knockdown of either NQO1 or NQO1-AS reduced lung colonization in a mouse model, and investigation into the role of NQO1 indicated that it is broadly protective against oxidative damage and ferroptosis. Breast cancer cells in the lung are dependent on this pathway, and this dependence can be exploited therapeutically by inducing ferroptosis while inhibiting NQO1. Together, our findings establish a role for NQO1-AS in the progression of breast cancer by regulating its sense mRNA post-transcriptionally. Because breast cancer predominantly affects females, the disease models used in this study are of female origin and the results are primarily applicable to females.
Infective Costochondritis after Augmentation Mammoplasty: A Rare Case Report and Review of the Literature
Authors: Min Sally , Choi Jinil , Na Kwon Joong , Hong Ki Yong 
Published: May 2023

AbstractSilicone breast implant insertion is a commonly performed surgical procedure for breast augmentation or reconstruction. Among various postoperative complications, infection is one of the main causes of patient readmission and may ultimately require explantation. We report a case of infective costochondritis after augmentation mammoplasty, which has rarely been reported and is therefore difficult to diagnose. A 36-year-old female visited the clinic for persistent redness, pain, and purulent discharge around the left anteromedial chest, even after breast implant explantation. Magnetic resonance imaging showed abscess formation encircling the left fourth rib and intracartilaginous and bone marrow signal alteration at the left body of the sternum and left fourth rib. En bloc resection of partial rib and adjacent sternum were done and biopsy results confirmed infective costochondritis. Ten months postoperatively, the patient underwent chest wall reconstruction with an artificial bone graft and acellular dermal matrix. As shown in this case, early and aggressive surgical debridement of the infected costal cartilage and sternum should be performed for infective costochondritis. Furthermore, delayed chest wall reconstruction could significantly contribute to the quality of life.
Physical health conditions and political participation in Europe: the moderating effects of age
Authors: Kirbiš Andrej , Mattila Mikko , Rapeli Lauri 
Published: May 2023

AbstractUnequal political participation is widely considered a problem of democratic representation. Citizens with fewer resources typically report lower levels of participation. Lack of good health has been identified as one barrier to participation. However, poor health may have heterogeneous impacts on participation, depending on the type of health issue. Moreover, poor health may affect participation patterns differently, depending on age. Previous research has not yet systematically examined these issues. We address these gaps by using European Social Survey data, which includes self-reports of a variety of physical health conditions and engagement in different forms of political participation. The results show that most physical health conditions are related to political participation; however, except for turnout, physical health problems mobilize individuals into action. This effect is strongest among younger individuals, and the health gap in participation evens out in later life. The condition-specific effects are similar across different forms of physical health conditions. Our findings are consistent with the grievance and identity theories of political participation. Younger citizens, in particular, may experience poor health or physical impairment as unjust and are then mobilized into political action. We discuss the implications for the broader understanding of mechanisms behind political behavior and suggest that health problems are often a motivator for political action rather than an obstacle.
Improving energy efficiency during LNG plant turndown operation
Authors: Hanlin Michael , Ladner Matthew 
Published: May 2023

The Karratha Gas Plant (KGP) is one of the most advanced, integrated gas production systems in the world, producing liquefied natural gas (LNG), domestic gas, condensate and liquefied petroleum gas (LPG). The KGP has an export capacity of 16.9 Mtpa, with five LNG processing trains, two domestic gas trains, six condensate stabilisation units and three LPG fractionation units. Following more than 35 years of production from North West Shelf (NWS) fields, the KGP has entered an operating phase where it is more frequently operating in turndown operation. The energy intensity of an LNG production train is often the lowest at maximum production capacity. Should the LNG train become feed gas constrained for extended periods of time, energy intensity increases due to baseload energy required to run the process equipment and physical constraints on equipment turndown. A structured approach has been applied at the KGP to realise improvements in energy intensity in turndown operation through building a strategy, identifying focus areas, energy accounting and benchmarking, data presentation, review and improve cycles, and leadership. The strategy and focus areas are linked to specific actions across different operating timeframes. Review and improve cycles, and leadership help to cultivate an energy efficiency-focused culture and continuous identification of opportunities and barriers to the strategy. Central to all pillars of the strategy is energy accounting, benchmarking and data visualisation which provide value, performance and materiality insights. The benefits can often be realised with limited financial and resource investment, can provide high value return on both emissions performance and reduced fuel consumption.
A tale of two lexical-decision tasks
Authors: Lipski John M. 
Published: May 2023

AbstractAs a probe into the degree of integration of the bilingual lexicon, a series of lexical-decision tasks was carried out in two bilingual speech communities with greatly differing linguistic, cultural, and socio-historical characteristics: Misiones province in northeastern Argentina (Portuguese-Spanish), and three indigenous communities in northern Ecuador (Quichua and the mixed language known as Media Lengua). In both cases the results suggest a tightly integrated bilingual lexicon, but the pattern of responses was qualitatively and quantitatively different for each group, to such an extent as to potentially challenge the assumption of universal validity for lexical decision tasks.
Effect of auditory deprivation on threshold of sound lateralization
Authors: Tubay Ummugul , Gumus Nebi , Celikgun Bahtiyar 
Published: May 2023

Objective:
This study aimed to investigate the relationship between auditory deprivation and sound lateralisation.

Methods:
This study consisted of a control group (6 female, 4 male) and four study groups (17 female, 19 male) classified according to the participant’s speech discrimination scores (Group 1, above 80%; Group 2, 60–80%; Group 3, 40-60%; and Group 4, below 40%). The lateralisation acuity of the participants was evaluated in a sound-booth room using two loudspeakers. First, the sounds were given equally from both loudspeakers. Later, the point where participants noticed the sound asymmetry between the two speakers was investigated for 250–8000 Hz.

Results:
There was no significant difference in lateralisation thresholds of the participants between groups 1 and group 2 compared to the control group while there was in groups 3 and 4 (p < 0.001). In addition, only the difference between group 4 and the control group was statistically significant (p < 0.05) in the effect of the mental state on test performance. Pearson’s correlation test results showed a medium correlation between the mental test and lateralisation thresholds with speech stimuli and at all frequencies (min-max:44.6 − 51.3%).

Conlusions:
A strong correlation was observed between the auditory discrimination scores and lateralisation thresholds at all frequencies.
Probing Hořava-Lifshitz gravity using particle and photon dynamics in the presence of plasma*
Authors: Alloqulov Mirzabek , Atamurotov Farruh , Abdujabbarov Ahmadjon , Ahmedov Bobomurat 
Published: May 2023

Abstract
We study the particle motion around a black hole (BH) in Hořava-Lifshitz (HL) gravity with the Kehagias-Sfetsos (KS) parameter. First, the innermost stable circular orbit (ISCO) is obtained for massive particles around the BH in HL gravity. We find that the radii of the ISCOs decrease as the KS parameter decreases, meaning that the parameter

causes the orbits of particles to move inward with respect to that of the Schwarzschild BH case. Then, the optical properties of a KS BH are studied in detail, that is, the BH shadow and gravitational weak lensing. We demonstrate that the size of the BH shadow decreases under the influence of the KS parameter.
On the high-field characterization of magnetocaloric materials using pulsed magnetic fields
Authors: Salazar Mejía C , Niehoff T , Straßheim M , Bykov E , Skourski Y , Wosnitza J , Gottschall T 
Published: May 2023

Abstract
Magnetic refrigeration is a highly active field of research. The recent studies in materials and methods for hydrogen liquefaction and innovative techniques based on multicaloric materials have significantly expanded the scope of the field. For this reason, the proper characterization of materials is now more crucial than ever. This makes it necessary to determine the magnetocaloric and other physical properties under various stimuli such as magnetic fields and mechanical loads. In this work, we present an overview of the characterization techniques established at the Dresden High Magnetic Field Laboratory in recent years, which specializes in using pulsed magnetic fields. The short duration of magnetic-field pulses, lasting only some ten milliseconds, simplifies the process of ensuring adiabatic conditions for the determination of temperature changes,

Δ

T

a
d

. The possibility to measure in the temperature range from 10 to 400 K allows us to study magnetocaloric materials for both room-temperature applications and gas liquefaction. With magnetic-field strengths of up to 50 T, almost every first-order material can be transformed completely. The high field-change rates allow us to observe dynamic effects of phase transitions driven by nucleation and growth as well. We discuss the experimental challenges and advantages of the investigation method using pulsed magnetic fields. We summarize examples for some of the most important material classes including Gd, Laves phases, La–Fe–Si, Mn–Fe–P–Si, Heusler alloys and Fe–Rh. Further, we present the recent developments in simultaneous measurements of temperature change, strain, and magnetization, and introduce a technique to characterize multicaloric materials under applied magnetic field and uniaxial load. We conclude by demonstrating how the use of pulsed fields opens the door to new magnetic-refrigeration principles based on multicalorics and the ‘exploiting-hysteresis’ approach.
Executive Functioning, Daily Self-Regulation, and Diabetes Management while Transitioning into Emerging Adulthood
Authors: Wiebe Deborah J , Berg Cynthia A , Munion Ascher K , Loyola Maria D Ramirez , Mello Daniel , Butner Jonathan E , Suchy Yana , Marino Jessica A 
Published: May 2023

Abstract

Background
Executive functioning (EF) predicts better Type 1 diabetes (T1D) management in the high-risk years after high school, but the daily self-regulation processes involved are unclear.

Purpose
To examine whether EF is associated with daily self-regulation that minimizes one’s exposure or buffers adverse reactions to daily diabetes problems, and to determine whether these patterns become stronger during the transition out of high school.

Methods
A measurement burst design with convenience sampling was used. Seniors in high school with T1D (N = 207; 66% female) completed self-report (i.e., Behavioral Rating Inventory of Executive Functioning) and performance measures of EF (i.e., Delis-Kaplan Executive Function System). A 14-day daily diary assessing self-regulation failures, diabetes problems, affect, and indicators of diabetes management was completed at baseline and 1 year later.

Results
Correlations and multilevel modeling were conducted. Lower self-reported EF problems were associated with lower average levels of daily self-regulation failures, and these variables were associated with fewer daily diabetes problems. In contrast, better EF performance was unrelated to average daily self-regulation failures, and was unexpectedly associated with more frequent diabetes problems in year 2. Equally across years, on days participants reported lower than their average levels of daily self-regulation failures, they had fewer diabetes problems, regardless of EF. On days with lower than average diabetes problems, participants reported better diabetes management indicators. EF generally did not buffer daily associations in either year.

Conclusions
Regardless of EF, promoting daily self-regulation may prevent diabetes problems and promote T1D management in daily life at this high-risk transitional time.