bluuebunny/crossref_metadata_2025 huggingface dataset:
Deep-4mCGP: A Deep Learning Approach to Predict 4mC Sites in Geobacter pickeringii by Using Correlation-Based Feature Selection Technique
Authors: Zulfiqar Hasan , Huang Qin-Lai , Lv Hao , Sun Zi-Jie , Dao Fu-Ying , Lin Hao
Published: January 2022

4mC is a type of DNA alteration that has the ability to synchronize multiple biological movements, for example, DNA replication, gene expressions, and transcriptional regulations. Accurate prediction of 4mC sites can provide exact information to their hereditary functions. The purpose of this study was to establish a robust deep learning model to recognize 4mC sites in Geobacter pickeringii. In the anticipated model, two kinds of feature descriptors, namely, binary and k-mer composition were used to encode the DNA sequences of Geobacter pickeringii. The obtained features from their fusion were optimized by using correlation and gradient-boosting decision tree (GBDT)-based algorithm with incremental feature selection (IFS) method. Then, these optimized features were inserted into 1D convolutional neural network (CNN) to classify 4mC sites from non-4mC sites in Geobacter pickeringii. The performance of the anticipated model on independent data exhibited an accuracy of 0.868, which was 4.2% higher than the existing model.
Neutrophils, Cancer and Thrombosis: The New Bermuda Triangle in Cancer Research
Authors: Langiu Mélanie , Palacios-Acedo Ana-Luisa , Crescence Lydie , Mege Diane , Dubois Christophe , Panicot-Dubois Laurence
Published: January 2022

Spontaneous venous thrombosis is often the first clinical sign of cancer, and it is linked to a worsened survival rate. Traditionally, tumor-cell induced platelet activation has been the main actor studied in cancer-associated-thrombosis. However, platelet involvement alone does not seem to be sufficient to explain this heightened pro-thrombotic state. Neutrophils are emerging as key players in both thrombus generation and cancer progression. Neutrophils can impact thrombosis through the release of pro-inflammatory cytokines and expression of molecules like P-selectin and Tissue Factor (TF) on their membrane and on neutrophil-derived microvesicles. Their role in cancer progression is evidenced by the fact that patients with high blood-neutrophil counts have a worsened prognosis. Tumors can attract neutrophils to the cancer site via pro-inflammatory cytokine secretions and induce a switch to pro-tumoral (or N2) neutrophils, which support metastatic spread and have an immunosuppressive role. They can also expel their nuclear contents to entrap pathogens forming Neutrophil Extracellular Traps (NETs) and can also capture coagulation factors, enhancing the thrombus formation. These NETs are also known to have pro-tumoral effects by supporting the metastatic process. Here, we strived to do a comprehensive literature review of the role of neutrophils as drivers of both cancer-associated thrombosis (CAT) and cancer progression.
Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides
Authors: Varadwaj Pradeep R. , Varadwaj Arpita , Marques Helder M. , Yamashita Koichi
Published: January 2022

Layered two-dimensional transition metal dichalcogenides and their heterostructures are of current interest, owing to the diversity of their applications in many areas of materials nanoscience and technologies. With this in mind, we have examined the three molecular dimers of the tungsten dichalcogenide series, (WCh2)2 (Ch = S, Se, Te), using density functional theory to provide insight into which interactions, and their specific characteristics, are responsible for the interfacial/interlayer region in the room temperature 2H phase of WCh2 crystals. Our calculations at various levels of theory suggested that the Te···Te chalcogen bonding in (WTe2)2 is weak, whereas the Se···Se and S···S bonding interactions in (WSe2)2 and (WS2)2, respectively, are of the van der Waals type. The presence and character of Ch···Ch chalcogen bonding interactions in the dimers of (WCh2)2 are examined with a number of theoretical approaches and discussed, including charge-density-based approaches, such as the quantum theory of atoms in molecules, interaction region indicator, independent gradient model, and reduced density gradient non-covalent index approaches. The charge-density-based topological features are shown to be concordant with the results that originate from the extrema of potential on the electrostatic surfaces of WCh2 monomers. A natural bond orbital analysis has enabled us to suggest a number of weak hyperconjugative charge transfer interactions between the interacting monomers that are responsible for the geometry of the (WCh2)2 dimers at equilibrium. In addition to other features, we demonstrate that there is no so-called van der Waals gap between the monolayers in two-dimensional layered transition metal tungsten dichalcogenides, which are gapless, and that the (WCh2)2 dimers may be prototypes for a basic understanding of the physical chemistry of the chemical bonding environments associated with the local interfacial/interlayer regions in layered 2H-WCh2 nanoscale systems.
Ten-Year Stability of Clinical Attachment after Regenerative Treatment of Infrabony Defects and Controls
Authors: Petsos Hari , Koronna Ilona , Ramich Tatjana , Nickles Katrin , Dannewitz Bettina , Schacher Beate , Eickholz Peter
Published: January 2022

Background: A similar long-term stable clinical attachment level (CAL) of infrabony defects (IBDs) after regenerative treatment compared to control teeth would indicate a high level of stability resulting from the regenerative approach. Methods: Patients with a regeneratively treated IBD were screened 120 ± 12 months postoperatively for eligibility for study participation, and were included if complete baseline and 12-month examinations (plaque (PlI), periodontal probing depth (PPD), CAL) were available and a respective control tooth could be identified. Re-examination included clinical examination (PPD, CAL, PlI/GI, bleeding on probing, plaque control record, gingival bleeding index). Results: A total of 27 patients (16 females; age (median; lower/upper quartile): 57.0; 44.0/60.0 years; 6 smokers) contributed 27 IBDs (test), for each of which a control tooth was identified. Five test teeth (18.5%) were lost between 12 and 120 months. The remaining 22 test teeth revealed a significant CAL gain after 1 (2.5 mm; 1.0/4.0 mm, p < 0.0001) and 10 (2.5 mm; 0.5/3.5 mm, p < 0.0001) years, whereas control teeth were stable (1 year: 0.0 mm; 0.0/1.0 mm, p = 0.396; 10 years: 0.0 mm; −1.0/1.5 mm, p = 0.215). The study did not detect any significant CAL change between 1 and 10 years for test (−0.5 mm; −1.0/0.5 mm, p = 0.414) and control teeth (0.0 mm; −1.0/1.0 mm, p = 0.739). In 15 patients, test and control teeth revealed stable CAL values between 12 and 120 months. Conclusion: Regenerative treatment of IBDs exhibited stability comparable to non-surgically treated, periodontally reduced sites over a 10-year period.
Clinical Differences in c-Myc Expression in Early-Stage Gastric Neoplasia: A Retrospective Study Based on the WHO Classification
Authors: Arakawa Noriyuki , Irisawa Atsushi , Ishida Kazuyuki , Tsunoda Takuya , Yamaguchi Yoshiko , Shibukawa Goro , Eizuka Makoto , Tokioka Shunzo , Wakabayashi Hiroto
Published: January 2022

c-Myc is an oncogene that is dysregulated in various cancers. Early gastric neoplasia with c-Myc expression has been reported as a more malignant lesion. This study clarifies the differences in c-Myc expression in early gastric neoplasia based on the WHO classification. Samples from 100 patients with differentiated-type early gastric neoplasia, who underwent endoscopic submucosal dissection between March 2020 and January 2021, were stained for c-Myc. One hundred lesions were classified as low-grade dysplasia, high-grade dysplasia, or intramucosal adenocarcinoma. The staining intensity and extent were scored. A hierarchical cluster analysis for a clinicopathological analysis among the groups, the chi-square test, Bonferroni correction, and residual analysis were performed. Subgroup one and two consisted of 39 patients; while subgroup three consisted of 22. Significant differences among various characteristics were observed between these subgroups. The frequency of low-grade dysplasia was significantly higher, while that of high-grade dysplasia was significantly lower in subgroup three. The frequency of intramucosal adenocarcinoma was significantly higher in subgroup one. The c-Myc positivity rate was significantly higher in subgroup one compared with that in subgroup three. c-Myc expression distinctly differed in early gastric neoplasia. c-Myc-negative low-grade dysplasia may be separately categorized from c-Myc-positive low-grade dysplasia, high-grade dysplasia, and intramucosal adenocarcinoma.
Functional and Radiological Outcomes after Treatment with Custom-Made Glenoid Components in Revision Reverse Shoulder Arthroplasty
Authors: Ortmaier Reinhold , Wierer Guido , Gruber Michael Stephan
Published: January 2022

Glenoid implant position and fixation are challenging in severe glenoid defects in reverse total shoulder arthroplasty (rTSA). Custom-made glenoid implants are metal augmented implants that are specially produced for a certain defect. They provide the restoration of the joint line and proper fixation. This retrospective data analysis investigated the clinical and radiological outcomes after revision using custom-made glenoid implants. Between 2018 and 2020, nine patients (10 shoulders) with severe glenoid defects underwent revision rTSA using a custom-made glenoid implant (Materialise Glenius or Lima ProMade). The pre- and postoperative Constant Murley Score (CMS), UCLA Score and Subjective Shoulder Value (SSV) were assessed. Postoperative CT scans and X-rays in two planes were available. The minimum follow-up was 12 months, with a mean follow-up of 23.1 months. The mean preoperative CMS, UCLA Score and SSV were 10.9, 4.1 and 11.0, respectively. The mean postoperative CMS, UCLA Score and SSV showed significant increases of 51.7 (<0.001), 22.9 (<0.001) and 52.0 (<0.001), respectively. There were no signs of loosening implants or scapular notching, and no revision was necessary. This trial showed promising clinical and radiological short-term outcomes for custom-made glenoid components in revision rTSA.
Procalcitonin Predicts Bacterial Infection, but Not Long-Term Occurrence of Adverse Events in Patients with Acute Coronary Syndrome
Authors: Pavasini Rita , Fabbri Gioele , Marchini Federico , Bianchi Nicola , Deserio Maria Angela , Sanguettoli Federico , Verardi Filippo Maria , Segala Daniela , Pompei Graziella , Tonet Elisabetta , Serenelli Matteo , Caglioni Serena , Guardigli Gabriele , Campo Gianluca , Cultrera Rosario
Published: January 2022

This study compiles data to determine if procalcitonin (PCT) values may predict both the risk of bacterial infection and potentially negative long-term outcomes in patients with acute coronary syndromes (ACS). All patients with a diagnosis of ACS that had PCT levels assessed during the first 24 h of hospitalization were enrolled in this study. The primary outcome was to detect the presence of bacterial infection defined as the occurrence of fever and at least one positive blood or urinary culture with clinical signs of infection. The secondary outcome was to monitor the occurrence after 1 year of the composite outcome of all-cause mortality, stroke and myocardial infarction. Overall, 569 patients were enrolled (mean age 69.37 ± 14 years, 30% females). Of these, 44 (8%) met the criteria for bacterial infection. After multivariate analysis, PCT and SBP were found to be independent predictors of bacterial infections (OR for PCT above the cut-off 2.67, 95% CI 1.09–6.53, p = 0.032 and OR for SBP 0.98, 95% CI 0.97–0.99, p = 0.043). After 1 year, the composite outcome of all-cause death, MI and stroke occurred in 104 patients (18%). PCT was not found to be an independent predictor of these outcomes. In conclusion, when assessing ACS, we found that testing for PCT levels during hospital admissions procedures was a good predictor of bacterial infections but not of all-cause mortality, stroke, or myocardial infarction. Clinicaltrial.org identifier: NCT02438085.
Incidence and Predictors of Permanent Pacemaker Implantation after Transcatheter Aortic Valve Procedures: Data of The Netherlands Heart Registration (NHR)
Authors: Ravaux Justine M. , Van Kuijk Sander M. J. , Di Mauro Michele , Vernooy Kevin , Bidar Elham , Van’t Hof Arnoud W. , Veenstra Leo , Kats Suzanne , Houterman Saskia , Maessen Jos G. , Lorusso Roberto ,   on behalf of the THI Registration Committee of The Netherlands Heart Registration
Published: January 2022

Atrioventricular conduction disturbance leading to permanent pacemaker (PM) implantation is a frequent and relevant complication after transcatheter aortic valve implantation (TAVI). We aimed to evaluate the rate of post-TAVI permanent PM implantation over time and to identify the predictive factors for post-TAVI PM. The data were retrospectively collected by the Netherlands Heart Registration (NHR). In total, 7489 isolated TAVI patients between 2013 and 2019 were included in the final analysis. The primary endpoint was a permanent PM implantation within 30 days following TAVI. The incidence of the primary endpoint was 12%. Post-TAVI PM showed a stable rate over time. Using multivariable logistic regression analysis, age (OR 1.01, 95% CI 1.00–1.02), weight (OR 1.00, 95% CI 1.00–1.01), creatinine serum level (OR 1.15, 95% CI 1.01–1.31), transfemoral TAVI approach (OR 1.34, 95% CI 1.11–1.61), and TAVI post-dilatation (OR 1.58, 95% CI 1.33–1.89) were shown to be independent predictors of PM. Male sex (OR 0.80, 95% CI 0.68–0.93) and previous aortic valve surgery (OR 0.42, 95% CI 0.26–0.69) had a protective effect on post-TAVI PM. From a large national TAVI registry, some clinical and procedural factors have been identified as promoting or preventing post-TAVI PM. Further efforts are required to identify high-risk patients for post-TAVI PM and to reduce the incidence of this important issue.
A Novel Device for Blood Drainage after Le Fort I Osteotomy: Maxillary Sinus Ventilation Drainage (MSVD)
Authors: Lee Ui-Lyong , Jang Hyo-Won , Choung Han-Wool , Lee Sei-Young , Choi Young-Jun
Published: January 2022

The purpose of this study is to present a novel maxillary sinus ventilation drainage (MSVD) device which facilitates blood drainage and nasal breathing after Le Fort I osteotomy. One hundred patients who underwent bimaxillary orthognathic surgery from January 2016 to June 2016 at the Department of Oral and Maxillofacial Surgery, Chung-Ang University Hospital were retrospectively selected and divided into two groups. MSVD was applied in 50 patients, who were allocated to the MSVD group, while the remaining 50 patients, in whom MSVD was not applied, were allocated to the non-MSVD group. All patients underwent a cone-beam computed tomography (CBCT) scan before and 2 days after surgery. CBCT was used to analyze middle meatus patency and the percentage of hematoma volume per entire maxillary sinus volume. Statistical comparisons between the two groups were performed using the Chi-squared and Mann–Whitney U tests to investigate the clinical effectiveness of MSVD. The MSVD group showed significantly higher maintenance ratio of the middle meatus patency and a higher percentage of maxillary sinus air volume (p < 0.05) than the non-MSVD group. MSVD facilitated nasal breathing after Le Fort I osteotomy by reducing hematoma inside the maxillary sinus and promoting middle meatal patency.
Programs Addressed to Family Caregivers/Informal Caregivers Needs: Systematic Review Protocol
Authors: Sousa Luís , Gemito Laurência , Ferreira Rogério , Pinho Lara , Fonseca César , Lopes Manuel
Published: January 2022

(1) Background: considering the growing increase in informal caregivers or family caregivers, it is critical to identify the unmet care needs of informal caregivers to improve their experiences, health, and well-being, contributing to the achievement of care needs of the elderly or people with adult dependency and promotion of successful transitions from health services to the community/home. (2) Objective: to identify the current state of knowledge about programs addressed to family caregivers/informal caregivers needs. (3) Methods: a systematic review will be undertaken with resource to databases from EBSCOhost Research Platform, Scopus, Web of Science, The Virtual Health Library (VHL). Studies published after January 2011 in English, Spanish, French, Italian and Portuguese will be considered. This review will consider all studies that report on any intervention program targeting family caregivers/informal caregivers who need to improve their experiences, health, and well-being, contributing to the meeting of their needs or those who have dementia and cognitive impairment, mental disorders, impairments in activities of daily living, frailty and/or who need health care and/or promoting successful transitions of community. (4) Discussion: The results of this review could be used to develop an intervention model to meet the needs of the family caregivers/informal caregivers. Furthermore, these findings will help to guide the construction of health policies regarding family caregivers/informal caregivers, as well their needs.
Extrafine Beclometasone Dipropionate/Formoterol NEXThaler on Device Usability, Adherence, Asthma Control and Quality of Life. A Panhellenic Prospective, Non-Interventional Observational Study in Patients with Asthma—The NEXT-Step Study
Authors: Bakakos Petros , Chatziapostolou Panagiotis , Katerelos Panos , Efstathopoulos Petros , Korkontzelou Aliki , Katsaounou Paraskevi
Published: January 2022

Background: The fixed combination of extrafine beclometasone dipropionate 100 μg/formoterol 6 μg (extrafine BDP/F) delivered by NEXThaler has proved to be effective in patients with moderate-to-severe asthma in terms of lung function, symptoms and asthma control. The aim of this study was to investigate the usability/satisfaction of NEXThaler and adherence to treatment in asthma patients not well controlled by low-dose inhaled corticosteroids (ICS). Methods: This was a 6-month prospective, multicenter, open-label, observational study in 661 patients with asthma not well controlled by low-dose ICS according to the physician’s clinical assessment, which have received regular treatment with extrafine BDP/F NEXThaler. Feeling of Satisfaction with Inhaler (FSI), treatment adherence with self-reported Morisky scale, asthma control, lung function and QoL were recorded at baseline, 3 and 6 months after treatment with extrafine BDP/F. Results: The percentage of patients at least “fairly” satisfied with NEXThaler usability (FSI-10 score 40 to 50) was 96.3%. The mean FSI-10 total score was 46.8 ± 4.4 on Visit 2 and increased to 48.1 ± 3.3 on Visit 3 (p < 0.001). Approximately 67% of the patients reported “high adherence” on Visit 2, and 70% of them reported “high adherence” on Visit 3. The percentage of patients with ACQ-6-uncontrolled asthma decreased from 79.1% on Visit 1 to 22.3% on Visit 2 and further decreased to 6.7% on Visit 3. Significant improvements were also observed in the total AQLQ score, predicted FEV1% and reduction in rescue medication use. Conclusions: The NEXThaler device, delivering a combination of BDP/F, achieves satisfaction and high adherence in patients with asthma not well controlled with low-dose ICS. Asthma control, QoL, lung function and rescue medication use were improved in a Greek real-world setting.
Diversification and Spatial Differentiation of Villages’ Functional Types in the New Period of China: Results from Hierarchical Urban-Rural Spatial Relations and Townships Size
Authors: Yang Xuechun , Wang Maojun
Published: January 2022

In recent years, in rural geographic studies, the topic of multifunctions of rural areas has been gaining increasing interest, especially in China, which, as an agricultural power, is undergoing new urbanization and rural revitalization. As far as China is concerned, to classify administrative villages from the perspective of their functions will contribute to scientifically guiding the configuration of urban-rural factors in terms of different regions and villages multifunctional types. This paper takes 3042 administrative villages of Tai’an city of Shandong province in eastern China as its basic study units and establishes a mapping system between land use types and rural territorial sub-functions, identifies their multifunctional types via cluster analysis, quantitatively analyzes their influencing factors with multivariate logistic regression, and summarizes their spatial structure characteristics. The results show that: 3042 administrative villages in Tai’an city can be functionally classified into seven types. The village multifunctional types are jointly decided by cities and natural production conditions. The distribution of all types of villages shows a “non-agricultural production to agricultural production” outward expansion structure. Our study can expand the research contents and methods of rural territorial multifunction.
Water Governance in Mediterranean Farming Systems through the Social-Ecological Systems Framework—An Empirical Case in Southern Portugal
Authors: Homobono Taiana , Guimarães Maria Helena , Esgalhado Catarina , Madureira Lívia
Published: January 2022

Water governance is a major challenge in the Mediterranean context. Any action to drive water governance towards sustainability needs to be grounded in a holistic understanding of such challenges. Therefore, a first step towards the improvement of water governance is a grounded understanding of what is at stake, who are the actors involved, and how they interact. To achieve this level of understanding, we propose the use of the social–ecological Systems (SES) framework. This framework was developed to grasp the complexity of issues related to the sustainable use of public goods such as water. This study looks at water governance in the farming sector of three municipalities in the Alentejo and Algarve, in the south of Portugal. Data were collected using a literature review and 22 semi-structured interviews with territorial actors (i.e., public administration, non-governmental associations, private sector, decision-makers, and farmers). By using the SES framework, we provide an integrated characterization of water governance in the case study and identify the implicated factors. Between these factors, and focusing on the overlap between literature and actors’ perspectives, are (1) the lack of integrated and supported strategies for development, and (2) lack of communication between the actors that need to congregate efforts towards sustainable use of water resources. The study found few examples of collective efforts and long-lasting networks of collaboration, especially between science and practice. We conclude by arguing that place-based tailored policies are needed. Such policies should promote communication and collective actions between researchers, local organizations, public administration, and farmers.
Land Degradation, Overland Flow, Soil Erosion, and Nutrient Loss in the Eastern Himalayas, India
Authors: Mishra Prabuddh Kumar , Rai Aman , Abdelrahman Kamal , Rai Suresh Chand , Tiwari Anuj
Published: January 2022

Studies on the assessment of land degradation, overland flow, soil loss, and nutrient loss have emerged as paramount importance for food security and rural livelihood in the mountains. The present study dealt with similar issues in the Eastern Himalayas, for which the primary data were collected from the field during 2017–18. Quantitative and qualitative methods were used to collect data on soil erosion and information on overland flow, soil loss, and nutrient loss was assessed through field experiments in the watershed of Sikkim, Eastern Himalayas. The first section of the methodology deals with the experimental analysis from different land use categories to quantify soil loss. In the second section, detailed qualitative analyses of farmers’ perceptions of soil erosion indicators were recorded through field surveys, i.e., key informant interviews (KEIs) and focus group discussions (FDGs). The results showed that the highest overland flow was in barren land (8.63%) followed by large cardamom-based agroforestry system (7.02%), and mixed cropping (4.84%), and the lowest overland flow was in terrace cultivation (4.69%). Soil loss was estimated to be the highest for barren land (7.73 Mg/ha/year (megagram/hectare/year)) followed by mixed cropping (4.32 Mg/ha/year), and terrace cultivation (3.75 Mg/ha/year), with the least soil loss estimated to be in cardamom-based agroforestry (3.23 Mg/ha/year). Loss of nitrogen (N) (4.49 kg/ha/year) and phosphorous (P) (2.43 kg/ha/year) were highest in barren land, while potassium (K) loss was highest (4.30 kg/ha/year) in mixed farming. The lowest N loss rate (3.34 kg/ha/year) was in terrace cultivation, the lowest P loss rate (8.19 kg/ha/year) was in mixed farming, and the lowest potassium loss rate (3.28 kg/ha/year) was in cardamom-based agroforestry. Approximately 33% of the farmers acknowledged light or no soil losses, while 17% of the farmers accepted moderate soil erosion. The results of field survey indicated that only 15–19% of the farmers reported high or extreme soil loss in the fields. Farmers in the watershed are practicing multiple measures to control land degradation; however, marginal farmers are still vulnerable and need strong support from the government to safeguard their land.
Accurate Estimation of Yield Strength and Ultimate Tensile Strength through Instrumented Indentation Testing and Chemical Composition Testing
Authors: Scales Martin , Anderson Joel , Kornuta Jeffrey A. , Switzner Nathan , Gonzalez Ramon , Veloo Peter
Published: January 2022

Federal rule changes governing natural gas pipelines have made non-destructive techniques, such as instrumented indentation testing (IIT), an attractive alternative to destructive tests for verifying properties of steel pipeline segments that lack traceable records. Ongoing work from Pacific Gas and Electric Company’s (PG&E) materials verification program indicates that IIT measurements may be enhanced by incorporating chemical composition data. This paper presents data from PG&E’s large-scale IIT program that demonstrates the predictive capabilities of IIT and chemical composition data, with particular emphasis given to differences between ultimate tensile strength (UTS) and yield strength (YS). For this study, over 80 segments of line pipe were evaluated through tensile testing, IIT, and compositional testing by optical emission spectroscopy (OES) and laboratory combustion. IIT measurements of UTS were, generally, in better agreement with destructive tensile data than YS and exhibited about half as much variability as YS measurements on the same sample. The root-mean squared error for IIT measurements of UTS and YS, respectively, were 27 MPa (3.9 ksi) and 43 MPa (6.2 ksi). Next, a machine learning model was trained to estimate YS and UTS by combining IIT with chemical composition data. The agreement between the model’s estimated UTS and tensile UTS values was only slightly better than the IIT-only measurements, with an RMSE of 21 MPa (3.1 ksi). However, the YS estimates showed much greater improvement with an improved RMSE of 27 MPa (3.9 ksi). The experimental, mechanical, and metallurgical factors that contributed to IIT’s ability to consistently determine destructive UTS, and the differences in its interaction with composition as compared to YS, are discussed herein.
Turbine Rotor Dynamics Models Considering Foundation and Stator Effects
Authors: Hajžman Michal , Balda Miroslav , Polcar Petr , Polach Pavel
Published: January 2022

The paper deals with the modelling of turbine rotors, including a foundation and stator parts, and with their dynamic analysis. The dynamics of turbines can be strongly influenced by the effects of a rotor foundation, and therefore suitable modelling approaches should be developed to obtain proper analysis tools. The standard methods for the modelling of rotating shafts are summarized in the paper, and two approaches to including foundation effects into dynamic models are introduced. The approach based on the dynamic compliance of the foundation with respect to the rotor angular velocity is compared with the approach based on the modal synthesis of rotor and foundation models. The calculation of modal properties is then demonstrated, and the characteristics of both presented methods are discussed. A comparison of the steady-state dynamic response calculated using both methods is shown. It can be concluded that both approaches can be advantageously used for several analyses, and our final recommendations are given in the conclusions.
Tilting Pad Journal Bearing Ball and Socket Pivots: Experimental Determination of Stiffness
Authors: Ciulli Enrico , Forte Paola , Antonelli Flavio , Minelli Roberto , Panara Daniele
Published: January 2022

Tilting pad journal bearings (TPJB) are used in turbomachinery for their stability at high speeds. For design purposes, it is necessary to preliminarily investigate the turbomachine rotor dynamic behavior by simulation. The dynamic characteristics of all components must be known as precisely as possible and experimental validation of each single model is required. While a lot of work has been carried out on bearings, the ball-and-socket stiffness is still estimated by means of Hertzian formulas. Recently, some authors have used the finite element method, but it seems that nothing has been done experimentally to date. This paper describes the test rig designed to determine the stiffness of a TPJB ball-and-socket pivot by equipping the grippers of a tensile universal testing machine with specifically designed interfaces. A methodology for evaluating the stiffness from the experimental results is reported. Preliminary compression results are presented and compared with the analytical ones obtained using Hertz’s formula showing significant differences for the ball-and-socket conformal contact.
A Novel Constraint Programming Decomposition Approach for the Total Flow Time Fixed Group Shop Scheduling Problem
Authors: Yuraszeck Francisco , Mejía Gonzalo , Pereira Jordi , Vilà Mariona
Published: January 2022

This work addresses a particular case of the group shop scheduling problem (GSSP) which will be denoted as the fixed group shop scheduling problem (FGSSP). In a FGSSP, job operations are divided into stages and each stage has a set of machines associated to it which are not shared with the other stages. All jobs go through all the stages in a specific order, where the operations of the job at each stage need to be finished before the job advances to the following stage, but operations within a stage can be performed in any order. This setting is common in companies such as leaf spring manufacturers and other automotive companies. To solve the problem, we propose a novel heuristic procedure that combines a decomposition approach with a constraint programming (CP) solver and a restart mechanism both to avoid local optima and to diversify the search. The performance of our approach was tested on instances derived from other scheduling problems that the FGSSP subsumes, considering both the cases with and without anticipatory sequence-dependent setup times. The results of the proposed algorithm are compared with off-the-shelf CP and mixed integer linear programming (MILP) methods as well as with the lower bounds derived from the study of the problem. The experiments show that the proposed heuristic algorithm outperforms the other methods, specially on large-size instances with improvements of over 10% on average.
Mechanical and Tribological Behavior of Gravity and Squeeze Cast Novel Al-Si Alloy
Authors: Chandra Vadlamudi Srinivasa , Krishna Koorella S. V. B. R. , Ravi Manickam , Sivaprasad Katakam , Dhanasekaran Subramaniam , Prashanth Konda Gokuldoss
Published: January 2022

The automotive industry traditionally reduces weight primarily by value engineering and thickness optimization. However, both of these strategies have reached their limits. A 6% reduction in automotive truck mass results in a 13% improvement in freight mass. Aluminum alloys have lower weight, relatively high specific strength, and good corrosion resistance. Therefore, the present manuscript involves manufacturing Al-based alloy by squeeze casting. The effect of applied pressure during the squeeze cast and gravity cast of a novel Al-Si alloy on microstructural evolution, and mechanical and wear behavior was investigated. The results demonstrated that squeeze casting of the novel Al-Si alloy at high-pressure exhibits superior mechanical properties and enhanced wear resistance in comparison to the gravity die-cast (GDC) counterpart. Squeeze casting of this alloy, at high pressure, yields fine dendrites and reduced dendritic arm spacing, resulting in grain refinement. The finer dendrites and reduced dendritic arm spacing in high-pressure squeeze cast alloy than in the GDC alloy were due to enhanced cooling rates observed during the solidification process, as well as the applied squeeze pressure breaks the initial dendrites that started growing during the solidification process. Reduced casting defects in the high-pressure squeeze cast alloy led to a reduced coefficient of friction, resulting in improved wear resistance even at higher loads and higher operating temperatures. Our results demonstrated that squeeze casting of the novel Al-Si alloy at high-pressure exhibits a 47% increase in tensile strength, 33% increase in hardness, 10% reduction in coefficient of friction, and 15% reduction in wear loss compared to the GDC counterpart.
Viewpoints on Technological Aspects of Advanced High-Strength Bainitic Steels
Authors: Morales-Rivas Lucia
Published: January 2022

The development of advanced high-strength bainitic steels has been preceded and linked to different metallurgical advances, both in the field of fundamental materials science and in technological fields closer to the production and final application. The diversity and abundance of documents in literature has favored the co-existence of extensive terminology in the context of advanced high-strength steels and bainitic steels. In this work, the concept of advanced high-strength bainitic steels is briefly revisited from a wide perspective, with the aim of highlighting the main limitations and challenges for further development of these microstructures.
A Modeling and Neutron Diffraction Study of the High Temperature Properties of Sub-Stoichiometric Yttrium Hydride for Novel Moderator Applications
Authors: Mehta Vedant K. , Vogel Sven C. , Kotlyar Dan , Cooper Michael W. D.
Published: January 2022

Low-enriched-uranium (LEU) reactor systems utilize moderators to improve neutron economy. Solid yttrium hydride is one of the primary moderator candidates for high-temperature (>700 °C) nuclear reactor applications. This is due to its ability to retain hydrogen at elevated temperatures compared to other metal hydrides. For reactor modeling purposes, both neutronic and thermos-mechanical modeling, several high-temperature properties for sub-stoichiometric yttrium hydride (YH2−x) are needed. In this paper, we present an atomistics and a neutron diffraction study of the high-temperature properties of Y  and  YH2−x. Specifically, we focus on the thermal lattice expansion effects in yttrium metal and yttrium hydride, which also govern bulk thermal expansion. Previously reported physical and mechanical properties for sub-stoichiometric yttrium hydride at ambient conditions are expanded using lattice dynamics to take into account high-temperature effects. Accordingly, an array of newly generated properties is presented that enables high-fidelity neutronics, and thermomechanical modeling. These properties include various elastic moduli, thermal expansion parameters for yttrium and yttrium hydride, and single-phase (YH2−x) and two-phase (Y + YH2−x) density as a function of stoichiometry and density.
Evolution of Inclusions in Incoloy825 during Electroslag Remelting
Authors: Ju Jiantao , Zhu Zhihong , Gu Yue , Yang Kangshuai , Zhang Qiming
Published: January 2022

Fifty kilogram-scale electroslag remelting (ESR) experiments using slag with different TiO2 contents in an electroslag furnace were performed to investigate the size, amount and types of inclusions in an electrode and remelted ingots. The results show that the contents of aluminum and titanium increased and decreased, respectively, compared to those in a consumable electrode. The inclusions in the consumable electrode were TiS, TiN and Al2O3 surrounded by a TiN layer, and the inclusions in the remelted ingots were TiN, MgO-Al2O3 and MgO-Al2O3 surrounded by a TiN layer. With the increase in the height of the ingots, the average size of inclusions increased from 2.5 to 4.4 μm. Increasing the TiO2 content in the slag promoted the formation of MgO-Al2O3 and made the inclusions larger in the remelted ingots. To make the size of inclusions in remelted ingots of Incoloy825 smaller, the TiO2 in the slag should be decreased. The TiS in the electrode was removed during ESR. Part of the TiN dissociated during the reaction between the liquid metal and slag by molten slag, and most of the TiN inclusions originated from the consumable electrode. The Al2O3 inclusions surrounded by a TiN layer in the consumable electrode were finally transformed to MgO-Al2O3 and MgO-Al2O3 surrounded by a TiN layer in the remelted ingots.
Using Microbiome-Based Approaches to Deprogram Chronic Disorders and Extend the Healthspan following Adverse Childhood Experiences
Authors: Dietert Rodney R. , Dietert Janice M.
Published: January 2022

Adverse childhood experiences (ACEs), which can include child trafficking, are known to program children for disrupted biological cycles, premature aging, microbiome dysbiosis, immune-inflammatory misregulation, and chronic disease multimorbidity. To date, the microbiome has not been a major focus of deprogramming efforts despite its emerging role in every aspect of ACE-related dysbiosis and dysfunction. This article examines: (1) the utility of incorporating microorganism-based, anti-aging approaches to combat ACE-programmed chronic diseases (also known as noncommunicable diseases and conditions, NCDs) and (2) microbiome regulation of core systems biology cycles that affect NCD comorbid risk. In this review, microbiota influence over three key cyclic rhythms (circadian cycles, the sleep cycle, and the lifespan/longevity cycle) as well as tissue inflammation and oxidative stress are discussed as an opportunity to deprogram ACE-driven chronic disorders. Microbiota, particularly those in the gut, have been shown to affect host–microbe interactions regulating the circadian clock, sleep quality, as well as immune function/senescence, and regulation of tissue inflammation. The microimmunosome is one of several systems biology targets of gut microbiota regulation. Furthermore, correcting misregulated inflammation and increased oxidative stress is key to protecting telomere length and lifespan/longevity and extending what has become known as the healthspan. This review article concludes that to reverse the tragedy of ACE-programmed NCDs and premature aging, managing the human holobiont microbiome should become a routine part of healthcare and preventative medicine across the life course.
Polyextremophilic Chitinolytic Activity by a Marine Strain (IG119) of Clonostachys rosea
Authors: Pasqualetti Marcella , Gorrasi Susanna , Giovannini Valeria , Braconcini Martina , Fenice Massimiliano
Published: January 2022

The investigation for novel unique extremozymes is a valuable business for which the marine environment has been overlooked. The marine fungus Clonostachys rosea IG119 was tested for growth and chitinolytic enzyme production at different combinations of salinity and pH using response surface methodology. RSM modelling predicted best growth in-between pH 3.0 and 9.0 and at salinity of 0–40‰, and maximum enzyme activity (411.137 IU/L) at pH 6.4 and salinity 0‰; however, quite high production (>390 IU/L) was still predicted at pH 4.5–8.5. The highest growth and activity were obtained, respectively, at pH 4.0 and 8.0, in absence of salt. The crude enzyme was tested at different salinities (0–120‰) and pHs (2.0–13.0). The best activity was achieved at pH 4.0, but it was still high (in-between 3.0 and 12.0) at pH 2.0 and 13.0. Salinity did not affect the activity in all tested conditions. Overall, C. rosea IG119 was able to grow and produce chitinolytic enzymes under polyextremophilic conditions, and its crude enzyme solution showed more evident polyextremophilic features. The promising chitinolytic activity of IG119 and the peculiar characteristics of its chitinolytic enzymes could be suitable for several biotechnological applications (i.e., degradation of salty chitin-rich materials and biocontrol of spoiling organisms, possibly solving some relevant environmental issues).
Identification of Novel Cannabinoid CB2 Receptor Agonists from Botanical Compounds and Preliminary Evaluation of Their Anti-Osteoporotic Effects
Authors: Hu Si-Jing , Cheng Gang , Zhou Hao , Zhang Qi , Zhang Quan-Long , Wang Yang , Shen Yi , Lian Chen-Xia , Ma Xue-Qin , Zhang Qiao-Yan , Qin Lu-Ping
Published: January 2022

As cannabinoid CB2 receptors (CB2R) possess various pharmacological effects—including anti-epilepsy, analgesia, anti-inflammation, anti-fibrosis, and regulation of bone metabolism—without the psychoactive side effects induced by cannabinoid CB1R activation, they have become the focus of research and development of new target drugs in recent years. The present study was intended to (1) establish a double luciferase screening system for a CB2R modulator; (2) validate the agonistic activities of the screened compounds on CB2R by determining cAMP accumulation using HEK293 cells that are stably expressing CB2R; (3) predict the binding affinity between ligands and CB2 receptors and characterize the binding modes using molecular docking; (4) analyze the CB2 receptors–ligand complex stability, conformational behavior, and interaction using molecular dynamics; and (5) evaluate the regulatory effects of the screened compounds on bone metabolism in osteoblasts and osteoclasts. The results demonstrated that the screening system had good stability and was able to screen cannabinoid CB2R modulators from botanical compounds. Altogether, nine CB2R agonists were identified by screening from 69 botanical compounds, and these CB2R agonists exhibited remarkable inhibitory effects on cAMP accumulation and good affinity to CB2R, as evidenced by the molecular docking and molecular dynamics. Five of the nine CB2R agonists could stimulate osteoblastic bone formation and inhibit osteoclastic bone resorption. All these findings may provide useful clues for the development of novel anti-osteoporotic drugs and help elucidate the mechanism underlying the biological activities of CB2R agonists identified from the botanical materials.
Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations
Authors: Zhou Yujing , Wong Ming Wah
Published: January 2022

Haspin, an atypical serine/threonine protein kinase, is a potential target for cancer therapy. 5-iodotubercidin (5-iTU), an adenosine derivative, has been identified as a potent Haspin inhibitor in vitro. In this paper, quantum chemical calculations and molecular dynamics (MD) simulations were employed to identify and quantitatively confirm the presence of halogen bonding (XB), specifically halogen∙∙∙π (aromatic) interaction between halogenated tubercidin ligands with Haspin. Consistent with previous theoretical finding, the site specificity of the XB binding over the ortho-carbon is identified in all cases. A systematic increase of the interaction energy down Group 17, based on both quantum chemical and MD results, supports the important role of halogen bonding in this series of inhibitors. The observed trend is consistent with the experimental observation of the trend of activity within the halogenated tubercidin ligands (F < Cl < Br < I). Furthermore, non-covalent interaction (NCI) plots show that cooperative non-covalent interactions, namely, hydrogen and halogen bonds, contribute to the binding of tubercidin ligands toward Haspin. The understanding of the role of halogen bonding interaction in the ligand–protein complexes may shed light on rational design of potent ligands in the future.
The Reductive Dehydroxylation Catalyzed by IspH, a Source of Inspiration for the Development of Novel Anti-Infectives
Authors: Jobelius Hannah , Bianchino Gabriella , Borel Franck , Chaignon Philippe , Seemann Myriam
Published: January 2022

The non-mevalonate or also called MEP pathway is an essential route for the biosynthesis of isoprenoid precursors in most bacteria and in microorganisms belonging to the Apicomplexa phylum, such as the parasite responsible for malaria. The absence of this pathway in mammalians makes it an interesting target for the discovery of novel anti-infectives. As last enzyme of this pathway, IspH is an oxygen sensitive [4Fe-4S] metalloenzyme that catalyzes 2H+/2e- reductions and a water elimination by involving non-conventional bioinorganic and bioorganometallic intermediates. After a detailed description of the discovery of the [4Fe-4S] cluster of IspH, this review focuses on the IspH mechanism discussing the results that have been obtained in the last decades using an approach combining chemistry, enzymology, crystallography, spectroscopies, and docking calculations. Considering the interesting druggability of this enzyme, a section about the inhibitors of IspH discovered up to now is reported as well. The presented results constitute a useful and rational help to inaugurate the design and development of new potential chemotherapeutics against pathogenic organisms.
Effect of Wort Boiling on Volatiles Formation and Sensory Properties of Mead
Authors: Starowicz Małgorzata , Granvogl Michael
Published: January 2022

Mead is an alcoholic beverage based on bee honey, which can be prepared in different variations such as modified honey-water compositions, the addition of spices, and the use of different yeast strains. Moreover, the technological process of mead production such as the step of wort preparation (with or without boiling of wort before fermentation) can be modified. All these factors might have a significant impact on the formation of aroma-active compounds, and therefore, sensory acceptance by consumers. High vacuum distillation, using the so-called solvent assisted flavor evaporation (SAFE) technique, or headspace-solid phase microextraction (HS-SPME) were applied for the isolation of the odorants. A sensory profile was used to monitor the changes in the aroma of the mead samples. Twenty-eight aroma-active compounds were detected during aroma extract dilution analysis (AEDA) based on gas chromatography-olfactometry (GC-O) and were finally identified by gas chromatography-mass spectrometry (GC-MS) using authentic reference compounds, including methyl propanoate, methyl 3-(methylthio)propanoate, and methional, all of them were identified for the first time in mead. Compounds with high flavor dilution (FD) factors were quantitated via stable isotope dilution analysis (SIDA) and revealed ethyl acetate (16.4 mg/L) to be the most abundant volatile compound, increasing to 57 mg/L after wort boiling, followed by ethyl hexanoate (both 1.2 mg/L). Furthermore, key aroma compounds were esters such as ethyl hexanoate, ethyl octanoate, and ethyl 3-methylbutanoate. The sensory panel evaluated ethanolic, honey-like, clove-like, sweet, and fruity notes as the main aroma descriptors of mead. The significant change in sensory evaluation was noted in the sweet odor of the heat-treated mead.