bluuebunny/crossref_metadata_2025_split huggingface dataset:
Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives
Authors: Chen Jun , Chu Xinxia , Cheng Yali , Shu Qingdong , Ling Yunjia , Shang Huanhuan , Min Fanfei 
Published: July 2023

AbstractTo understand the research progress of molecular dynamics (MD) method in the field of clay minerals, the application of MD in the interface interaction of clay minerals is reviewed in this paper. MD simulations have become the indispensable means to study mineral interface effects. Clay minerals are common associated minerals with hydrophilic surface, the ease of argillization, negative electricity, and the ability of forming impurities and defects. They are widely concerned in the fields of mine wastewater treatment, fine clay mineral flotation, shale oil and gas exploitation, and so forth. In addition, clay minerals are considered as natural adsorbents due to their large specific surface area, but their complex interface interactions hinder their effective utilization. Therefore, it is particularly important to reveal the interaction mechanism of clay interface at the atomic/molecular level by means of software simulation technology. In this review, our focus is on the applications of MD method in the field of clay mineral interface interaction, such as clay/gas interface, clay/water interface, agents and clay/water interface, and mineral particle and clay/water interface. Furthermore, the history and shortcomings of MD simulation are summarized. The research and effective utilization of clay interface are summarized and prospected as well.
LoCoLotive: In silico mining for low‐copy nuclear loci based on target capture probe sets and arbitrary reference genomes
Authors: Lautenschlager Ulrich , Scheunert Agnes 
Published: July 2023

AbstractPremiseUniversal target enrichment probe kits are used to circumvent the individual identification of loci suitable for phylogenetic studies in a given taxon. Under certain circumstances, however, target capture can be inefficient and costly, and lower numbers of marker loci may be sufficient. We therefore propose a computational pipeline that enables the easy identification of a subset of promising candidate loci for a taxon of interest.Methods and ResultsTarget sequences used for probe design are filtered based on an assembled reference genome, resulting in presumably intron‐containing single‐copy loci as present in the reference taxon. The applicability of the proposed approach is demonstrated based on two probe kits (universal and family‐specific) in combination with several publicly available reference genomes.ConclusionsGuided by commercial probe kits, LoCoLotive enables fast and cost‐efficient marker mining. Its accuracy mainly depends on the quality of the reference genome and its relatedness to the taxa under study.
Memorandum: Korrosionsschutz im Konstruktiven Ingenieurbau
Authors: Keßler Sylvia , Beck Matthias , Harnisch Jörg , Angst Ueli M. 
Published: July 2023

AbstractEiner der maßgebenden Werkstoffe im Konstruktiven Ingenieurbau ist Stahl in Form von Baustahl, Betonstahl, Befestigungstechnik etc. Stahl bietet eine hohe Festigkeit in Kombination mit beliebiger Formbarkeit, guter Verarbeitbarkeit und Schweißbarkeit. Um das Potenzial von Stahl auszuschöpfen, ist das Wissen über dessen maßgebenden Schädigungsmechanismus – die Korrosion – essenziell, um Korrosionsprozesse durch konsequente Planung verhindern oder bestehende Korrosionsschäden bewerten und instand setzen zu können. Das Ziel dieses Hochschulmemorandums ist es, die Grundlagen der Kompetenzentwicklungen im Bereich des Korrosionsschutzes des Konstruktiven Ingenieurbaus zu legen, zu diskutieren und weiterzuentwickeln. Aufgrund der zunehmend dynamischen Entwicklungen im Bauingenieurwesen (z. B. durch Digitalisierung, Nachhaltigkeitsvorgaben, neue Fertigungsmethoden, längere Lebensdauern von Bauwerken) ist die Bereitschaft einer stetigen Reflexion und Weiterentwicklung unumgänglich, um langfristig eine hohe Qualität im Korrosionsschutz konstruktiver Ingenieurbauwerke sicherstellen zu können. Das hier vorliegende Memorandum ist in Zusammenarbeit mit dem Arbeitskreis „Korrosionsschutz im konstruktiven Ingenieurbau“ der Gesellschaft für Korrosionsschutz e. V. (GfKORR) und dem bauforumstahl e. V. entstanden.
Nonlinear state estimation as tool for online monitoring and adaptive feed in high throughput cultivations
Authors: Kemmer Annina , Fischer Nico , Wilms Terrance , Cai Linda , Groß Sebastian , King Rudibert , Neubauer Peter , Cruz Bournazou M. Nicolas 
Published: July 2023

AbstractRobotic facilities that can perform advanced cultivations (e.g., fed‐batch or continuous) in high throughput have drastically increased the speed and reliability of the bioprocess development pipeline. Still, developing reliable analytical technologies, that can cope with the throughput of the cultivation system, has proven to be very challenging. On the one hand, the analytical accuracy suffers from the low sampling volumes, and on the other hand, the number of samples that must be treated rapidly is very large. These issues have been a major limitation for the implementation of feedback control methods in miniaturized bioreactor systems, where observations of the process states are typically obtained after the experiment has finished. In this work, we implement a Sigma‐Point Kalman Filter in a high throughput platform with 24 parallel experiments at the mL‐scale to demonstrate its viability and added value in high throughput experiments. The filter exploits the information generated by the ammonia‐based pH control to enable the continuous estimation of the biomass concentration, a critical state to monitor the specific rates of production and consumption in the process. The objective in the selected case study is to ensure that the selected specific substrate consumption rate is tightly controlled throughout the complete Escherichia coli cultivations for recombinant production of an antibody fragment.
Elucidating the mechanisms underlying the anti‐hyperlipidemic effects of Laportea bulbifera using integrated serum metabolomics and network pharmacology
Authors: Shi Qingxin , Lin Yuqi , Huang Lu , Jin Shuna , Huang Rongzeng , Zhang Lijun , Song Chengwu , Xu Lei , Zhang Shiying 
Published: July 2023

AbstractHyperlipidemia is a chronic metabolic disorder characterized by alterations in lipid metabolism as well as other pathways. Laportea bulbifera, an indigenous medicinal plant of Chinese herbal medicine, exhibits therapeutic effects on hyperlipidemia, but the mechanisms remain unclear. This study investigated the potential mechanisms underlying the anti‐hyperlipidemic effects of L. bulbifera using an integrated strategy based on metabolomics and network pharmacology methods that were established to investigate the potential mechanism of anti‐hyperlipidemia effect of L. bulbifera. First, the therapeutic effects of L. bulbifera on body weight reduction and biochemical indices were assessed. Next, 18 significant metabolites distinguishing the control and model groups were identified based on serum metabolomics and multivariate analyses. Then, a compound–target network was constructed by linking L. bulbifera and hyperlipidemia using network pharmacology. Three metabolic pathways involved in treating hyperlipidemia were identified. Finally, five crucial targets were selected by constructing a bionetwork starting from the compounds and ending in the metabolites. This study established an integrated strategy based on metabolomics coupled with network pharmacology and revealed the mechanism underlying the protective effects of L. bulbifera against hyperlipidemia for the first time.
Serum soluble immune checkpoint levels predict cervical lymph node metastasis of differentiated thyroid carcinoma patients
Authors: Shao Yi , Gui Xinru , Wang Yuxin , Sheng Lei , Sun Dong , Zeng Qingdong , Wang Huayang 
Published: July 2023

AbstractBackgroundCervical lymph node metastasis (CLNM) is common in patients with differentiated thyroid carcinoma (DTC); however, the efficiency to distinguish CLNM before surgery is limited. T cell exhaustion, characterized by the overexpression of immune checkpoints, plays a critical role in the immune evasion of tumors. The aim of this study is to analyze the association between serum levels of soluble immune checkpoints (sICs) and CLNM in DTC patients.MethodsLevels of sICs in serum of 71 DTC patients and 56 healthy volunteers were analyzed by ELISA. Peripheral blood mononuclear cells and cervical lymph nodes of DTC patients were isolated and their expression of sICs were analyzed. Lymphocytes in cervical lymph nodes were analyzed for immune checkpoints expression and transcription of exhaustion‐associated factors. 30 out of 71 DTC patients were followed up from 3 to 9 months after the operation, and postoperative sTIM‐3 were analyzed.ResultsFour sICs, including LAG‐3, PD‐1, PD‐L1, and TIM‐3, were increased in DTC patients. All four sICs exhibited higher sensitivity at discriminating CLNM than cervical ultrasound. In the patient‐matched comparison, higher sTIM‐3 levels were observed in tumor‐involved lymph nodes (TILNs) than in normal lymph nodes (nLNs). T lymphocytes in TILNs had higher TIM‐3 surface expression and increased secretion of sTIM‐3 than those in patient‐matched nLNs. Finally, postoperative serum sTIM‐3 levels were decreased in DTC patients with CLNM compared to their preoperative levels.ConclusionSerum levels of sICs, especially sTIM‐3, could help to predict CLNM and provide evidence for surgical decision‐making in DTC.
Isolation of Two Plasticizers, Bis(2‐ethylhexyl) Terephthalate and Bis(2‐ethylhexyl) Phthalate, from Capparis spinosa L. Leaves
Authors: Kdimy Ayoub , Kim Seong Jong , Ali Zulfiqar , Khan Md Imdadul H. , Tripathi Siddharth K. , El Hajjaji Souad , Le Hoang V. 
Published: July 2023

AbstractMany plants have been known to be contaminated and accumulate plasticizers from the environment, including water sources, soil, and atmosphere. Plasticizers are used to confer elasticity and flexibility to various fiber and plastic products. Consumption of plasticizers can lead to many adverse effects on human health, including reproductive and developmental toxicity, endocrine disruption, and cancer. Herein, we report for the first time that two plasticizers, bis(2‐ethylhexyl) terephthalate (DEHT) and bis(2‐ethylhexyl) phthalate (DEHP), have been isolated from the leaves of Capparis spinosa L. (the caper bush), a plant that is widely used in food seasonings and traditional medicine. 297 mg/kg of DEHT and 48 mg/kg of DEHP were isolated from dried and grounded C. spinosa L. leaves using column chromatography and semi‐preparative high‐performance liquid chromatography. Our study adds to the increase in the detection of plasticizers in our food and medicinal plants and to the alarming concern about their potential adverse effects on human health.
Synthesis of Imidazole‐2,3‐dihydrothiazole Compounds as VEGFR‐2 Inhibitors and Their Support with in Silico Studies
Authors: Osmaniye Derya , Bozkurt Nurnehir Baltacı , Kurban Berkant , Yardımcı Gamze Benli , Ozkay Yusuf , Kaplancıklı Zafer Asım 
Published: July 2023

AbstractIn this study, 12 novel 2‐((1‐(4‐(1H‐imidazol‐1‐yl)phenyl)ethylidene)hydrazineylidene)‐3‐ethyl‐4‐(substitutephenyl)‐2,3‐dihydrothiazole derivatives were obtained. Among these compounds, 2‐((1‐(4‐(1H‐imidazol‐1‐yl)phenyl)ethylidene)hydrazineylidene)‐4‐([1,1′‐biphenyl]‐4‐yl)‐3‐ethyl‐2,3‐dihydrothiazole (4h) was chosen as the most active derivative in the series. According to the MTT results, compounds 4h and 4k showed activity with IC50=4.566±0.246 μM and IC50=4.537±0.463 μM, respectively. Unlike other derivatives, compound 4h carries a phenyl ring in the 4th position of the phenyl ring. This bulky group allowed the compound to settle in the enzyme active site. Dynamic studies show that the stability of the compound does not change over 40 ns. RMSD, RMSF and Rg parameters all remained within acceptable limits. The uninterrupted aromatic hydrogen bonding of the enzyme active site with the important amino acids Cys919, Glu885 and Asp1046 proves the inhibitory potential of compound 4h on the VEGFR‐2 enzyme. It is thought that more active compounds will be reached with the derivatives to be synthesized starting from compound 4h.
Soft‐textured wheat with high protein content and strength is suitable for making hot‐press tortillas
Authors: Ma Fengyun , Baik Byung‐Kee 
Published: July 2023

AbstractBackground and ObjectivesSoft‐textured wheat with low damaged starch content, low product discoloration, and varying protein strength has the potential to be suitable for making tortillas if the required flour characteristics are known and selected for. Eastern US soft winter (ESW) wheat varieties were evaluated to identify the characteristics required for making tortillas in comparison to five commercial tortilla flours (CTFs).FindingsESW wheat flours had lower protein, damaged starch and ash contents, and polyphenol oxidase activity than CTFs and produced larger and brighter‐colored tortillas. Lactic acid solvent retention capacity (LA‐SRC) showed a strong association with tortilla quality attributes. Seven ESW wheat flours with LA‐SRC greater than 115.6% produced tortillas comparable with CTF tortillas in rollability scores.ConclusionsESW wheat, with high protein content and strength, appears to be suitable for making tortillas. The lower damaged starch content and polyphenol oxidase activity in ESW wheat when compared with hard wheat flour would be advantageous because ESW wheat would require less water for dough preparation and would produce larger and brighter‐colored tortillas.Significance and NoveltyThese results prove that the selected ESW wheat flours are desirable for making tortillas and provide guidance for selecting ESW wheat for making tortillas.
A Note on Modeling the Effects of Surfactants on Bubble‐Induced Turbulence
Authors: Ma Tian , Liao Yixiang , Hessenkemper Hendrik , Lucas Dirk , Bragg Andrew D. 
Published: July 2023

AbstractRecent experimental results reveal that with rising concentration of surfactants, the generated bubble‐induced turbulence (BIT) increases as well, although the bubbles rise slower. Herein, it is shown that this phenomenon has not be considered so far in the standard Reynolds‐averaged Navier‐Stokes (RANS) modeling for BIT, using the Ansatz with source terms added to the transport equation of turbulent kinetic energy and dissipation, respectively. Some problematic issues related to the common concepts for closure of the liquid‐phase turbulence kinetic energy equation are also discussed. Furthermore, this issue is demonstrated by simulating the experiments using two‐fluid approach.
Insight into the Structural Ambiguity of Actinide(IV) Oxalate Sheet Structures: A Case for Alternate Coordination Geometries
Authors: Sockwell A. Kirstin , Sweet Teagan F. M. , Barth Brodie , Isbill Sara B. , DiBlasi Nicole A. , Szymanowski Jennifer E. S. , Sigmon Ginger E. , Oliver Allen G. , Miskowiec Andrew J. , Burns Peter C. , Hixon Amy E. 
Published: July 2023

AbstractInvited for the cover of this issue is the group of Amy Hixon at the University of Notre Dame. The image depicts the newly identified structure of a PuIV oxalate sheet compared to the historically assumed structure. Read the full text of the article at 10.1002/chem.202301164.
Circular dichroism and UV–Vis detection of UV‐induced damage to nucleic acids
Authors: Dowling Reed C. , Carroll Gregory T. , Kirschman David L. , Masthay Mark B. , Mammana Angela 
Published: July 2023

AbstractIn this report, we demonstrate that CD spectroscopy can be used as a tool to detect changes to DNA upon irradiation with UV light. We follow the spectroscopic response of DNA samples irradiated at selected exposure times with both CD and UV–Vis spectroscopy. We analyzed four different nucleic acids to evaluate the effect of the sequence on photodegradation. Only one polymer, calf thymus DNA, was a natural nucleic acid and contained all four nucleobases. The other three were synthetic polymers and contained only one type of base pair: poly (deoxyadenylic‐deoxythymidylic) acid [poly (dA‐dT)2] and poly (deoxyadenylic acid) · poly (deoxythymidylic acid) [poly (dA) · poly (dT)], which contained only adenine and thymine; poly (deoxyguanylic‐deoxycytidylic) acid [poly (dG‐dC)2], which contained only guanine and cytosine. CD and UV–Vis spectra showed sequence dependent changes. In particular, poly (dA) · poly (dT) undergoes changes more rapidly than the other sequences investigated. The CD spectrum of poly (dA) · poly (dT) gradually undergoes an inversion, suggesting a change in helicity, before disappearing due to the unfolding of the double strand.
Noncontrast cardiac computed tomography‐derived mitral annular calcification scores in mitral valve disease
Authors: Hou Jie , Sun Yu , Wang Huishan , Zhang Libo , Shi Jinglong , You Hongrui , Zhang Rongrong , Yang Benqiang 
Published: July 2023

AbstractBackground and AimsMitral annular calcification (MAC) by computed tomography (CT) is reported as an independent predictor of poor outcomes. However, it currently remains unclear if quantitative MAC parameters provide more value for mitral valve disease (MVD) management, therefore, we examined the prognostic value of MAC scores using noncontrast cardiac‐CT in MVD patients.MethodsBetween January 2020 and December 2021, we prospectively enrolled 300 consecutive patients with MVD (MAC‐present = 80 and MAC‐absent = 220) undergoing preoperative cardiac‐CT and mitral valve (MV) surgery. Noncontrast cardiac‐CT images were used to qualitatively detect MAC (present or absent) and evaluate MAC scores. For analyses, we also collected baseline clinical data, intraoperative conversion (from MV repair to MV replacement), and follow‐up arrhythmia data.ResultsCompared with the MAC‐absent group, MAC‐present patients were older (62 ± 7 vs. 58 ± 9 years, p < .001), mostly women (55% vs. 39.5%, p = .017), and also had aortic valve calcification (57.5% vs. 23.2%, p < .001), mitral stenosis (82.5% vs. 61.8%, p < .001), atrial fibrillation (30% vs. 11.8%, p < .001), and larger left atrial end‐diastolic dimension (LADD, 49 [44–56] versus 46 [41–50], p = .001]. Furthermore, MAC‐present patients underwent more MV replacements (61.8% vs. 82.5%, p = .001) and experienced a higher intraoperative conversion prevalence (11.8% vs. 61.3%, p < .001). Multiple logistic regression analyses showed that the female gender (odds ratio [OR]/95% confidence interval [CI]/p = 2.001/1.042–3.841/0.037) and MAC scores (OR/95% CI/p = 10.153/4.434–23.253/p < .001) were independent predictors of intraoperative conversion. During a follow‐up of 263 ± 134 days, MAC‐present patients had more arrhythmias (42.5% vs. 9.5%, p < .001). Also, MAC‐scores (hazard ratio [HR]/95% CI/p = 6.841/3.322–14.089/p < .001) and LADD (HR/95% CI/p = 1.039/1.018–1.060/p < .001) were independently associated with arrhythmias by Cox regression analyses.ConclusionsNoncontrast cardiac CT‐derived MAC‐scores showed a high risk for intraoperative conversion and follow‐up arrhythmias in MVD‐patients.
Sports cardiology: A glorious past, a well‐defined present, a bright future
Authors: D'Ascenzi Flavio , Ragazzoni Gian L. , Boncompagni Alex , Cavigli Luna 
Published: July 2023

AbstractThe attention towards sports cardiology has dramatically grown after the introduction of preparticipation screening and the need for specific education on electrocardiogram interpretation in athletes, given the differences between athletes and the general population. The present article stresses the need for specific skills, knowledge, and clinical expertise in sports cardiology, which are essential for appropriately screening competitive athletes to prevent sudden cardiac death and avoid overdiagnosis. However, disqualification from sports competitions may lead to sports inactivity, and athletes may enter a gray zone where little or no information is provided about what they can or cannot do to stay active. However, modern sports cardiology cannot neglect the patient's needs and the importance of the safe practice of regular exercise. In this context, the personalized exercise prescription plays a crucial role in the core curriculum and the clinical activity of professionals involved in sports cardiology programs. Given its specificities, sports cardiology requires a formal education plan for medical school students and all residents. Additional education and practice are required for young colleagues who want to focus their professional lives on sports cardiology. The future directions of emerging modern sports cardiology should not neglect the importance of a scientific community that works together, designing multicenter international outcomes‐based research to address the many remaining areas of uncertainty.
Association between the systemic immune‐inflammation index and outcomes among atrial fibrillation patients with diabetes undergoing radiofrequency catheter ablation
Authors: Zhao Zhihao , Jiang Baoping , Zhang Fengyun , Ma Ruicong , Han Xiao , Li Chengzong , Zhang Chaoqun , Wang Zhirong , Yang Yu 
Published: July 2023

AbstractPurposeTo investigate the relationship between the incidence of atrial fibrillation (AF) recurrence and the levels of the systemic immune‐inflammatory index (SII, platelet × neutrophil/lymphocyte ratio) in patients with AF and diabetes mellitus (DM) undergoing after radiofrequency catheter ablation (RFCA).Patients and MethodsPreoperative SII levels were determined in AF patients with DM undergoing RFCA. Restricted cubic splines were used to determine the correlation between SII and the risk of AF recurrence. Multivariate‐adjusted logistic regression models were constructed to determine the relationship between SII levels and AF recurrence. The predictive value of the clinical model and combined with the SII index was estimated by the area under the receiver‑operating characteristic curve, net reclassification improvement (NRI), and integrated discrimination improvement (IDI).ResultsA total of 204 patients with AF and DM who underwent RFCA in our hospital were included. Seventy‐seven patients had AF recurred during a mean follow‐up of 20 months. Restricted cubic spline analysis showed that when SII ≥ 444.77 × 109/L, there was a positive correlation with the incidence of AF recurrence. In addition, adding the SII to the predictive model for AF recurrence after RFCA in patients with DM and AF could contribute to an increase in C‐statistics (0.798 vs. 0.749, p = .034). After SII was incorporated into the clinical model, the comprehensive discrimination and net reclassification tended to improve (IDI and NRI > 0, p < .05).ConclusionSII was independently and positively associated with recurrence after the first catheter ablation in patients with DM and AF.