Miracle-dz/UniFAR-FTUs huggingface dataset:
Electrostatic properties of bovine β‐lactoglobulin

Bovine β‐Lactoglobulin (BLG) has been studied for many decades, but only recently structural data have been obtained, making it possible to simulate its molecular properties. In the present study, electrostatic properties of BLG are investigated theoretically using Poisson‐Boltzmann calculations and experimentally following pH titration via NMR. Electrostatic properties are determined for several structural models, including an ensemble of NMR structures obtained at low pH. The changes in electrostatic forces upon changes in ionic strength, solvent dielectric constant, and pH are calculated and compared with experiments. pKas are computed for all titratable sites and compared with NMR titration data. The analysis of theoretical and experimental results suggests that (1) there may be more than one binding sites for negatively charged ligands; (2) at low pH the core of the molecule is more compact than observed in the structures obtained via restrained molecular dynamics from NMR data, but loop and terminal regions must be disordered. Proteins 2000;39:317–330. © 2000 Wiley‐Liss, Inc.
A PRACTICAL APPROACH TO WIRELESS IRRIGATION SCHEME USING GSM TECHNOLOGY

Generally there is always a chance that an arbitrary Abstract: -Even in the era of advanced engineering, proficient water management is the foremost concern in agricultural system. The majority of the farmers depend on irrigation with electric water pumps due to lack of sufficient rainfall. In rural areas, constant electricity fluctuation and irregular power availability are daily problems faced by many farmers which have become a major hindrance in the field production. However, proper water management system can maximize the production with provision of saving water. So aim of this paper is to demonstrate the design and instrumentation of wireless irrigation scheme using GSM technology by which farmers can easily control the irrigation of their field from any location. Here, field conditions can be send to the farmer time to time and only a phone call will be needed to take care of the irrigation process. Thus, this system will assist farmers by replacing the manual control of water pump with the wireless automatic control.
The rotational spectrum and hyperfine structure of the methylene radical CH2 studied by far‐infrared laser magnetic resonance spectroscopy

Thirteen pure rotational transitions of CH2 in its X 3B1 ground vibronic state have been measured and assigned using the technique of far‐infrared laser magnetic resonance (LMR) spectroscopy. The energy levels thus determined led to the prediction and subsequent detection by microwave spectroscopy of a further rotational transition 404–313, at lower frequency (∼70 GHz). The analysis of these observations yields precise rotational constants as well as spin–spin, spin‐rotation, and hyperfine interaction parameters for gas phase CH2. Its rotational spectrum may enable interstellar CH2 to be detected by radio astronomy. Two rotaional transitions within the v1=1 excited vibrational state have also been identified in the LMR spectrum. Future observations of vibrationally excited CH2 may afford a means of determining the singlet–triplet splitting in methylene, and studies of CD2 and CHD will result in improved structural determinations.
Spectrofluorometric Determination of Iron II Based on the Fluorescence Quenching of Cadmium/Tellurium Quantum Dots

ABSTRACT Water-soluble and stable CdTe quantum dots were synthesized in aqueous solution with thioglycolic acid as the stabilizer. A spectrofluorometric method for the determination of iron (II) has been developed based on quenching of the fluorescence of CdTe quantum dots by iron (II) in aqueous solutions. It can perform an accurate and simple determination of iron (II) concentration in water samples. Under optimum conditions, the quenched fluorescence intensity increased linearly with the concentration of iron (II) ranging from 5.0 × 10−8 to 4.0 × 10−6 mol/L with a correlation coefficient R = 0.9969. The limit of detection for iron (II) was found to be 1.2 × 10−8 mol/L. As an application, the proposed method was successfully applied to the analysis of iron (II) in water samples, and the results were satisfactory.
Evidence for Oxidation of Ceria by CO2

The oxidation and reduction of Pd/ceria and Pd/zirconia catalysts were investigated using pulse-reactor studies in which products were monitored following step changes in the reactant composition. The results demonstrate that both ceria and zirconia can be partially reduced by CO and partially reoxidized by CO{sub 2}. Steady-state rates for methane reforming by CO{sub 2} were also measured on Pd/ceria, Pd/zirconia, and Pd/silica. The Pd/ceria catalyst was slightly more active than Pd/zirconia and {approximately}10{sup 4} times as active as Pd/silica. The high activities of Pd/ceria and Pd/zirconia are explained as resulting from oxidation and reduction of the supports.
Isotope Effects in the Solvolysis of Sterically Hindered Arenesulfonyl Chlorides

Solvent isotope effects in the ethanolysis of sterically hindered arenesulfonyl chlorides ruled out a proton transfer in the rate-determining step and agreed with a SN2 mechanism involving at least a second solvent molecule in the transition state (TS). The lack of a secondary kinetic isotope effect in the o-alkyl groups allows us to disregard the possible contribution of σ–π hyperconjugation. The measured activation parameters are consistent with a SN2 mechanism involving the participation of solvent molecules in the TS, possibly forming a cyclic TS through a chain of solvent molecules.
Inequities in childhood anaemia in Mozambique: results from multilevel Bayesian analysis of 2018 National Malaria Indicator Survey

Childhood anaemia is a common public health problem worldwide. The geographical patterns and underlying factors of childhood anaemia have been understudied in Mozambique. The objectives of this study were to identify the child, maternal, household, and community level determinants of anaemia among children aged 6-59 months, and the contribution of these factors to the variation in childhood anaemia at the community level in Mozambique. This is a cross sectional study that utilized data of a weighted population of 4,141 children aged 6-59 months delivered by women between 15-49 years of age, from the 2018 Mozambique Malaria Indicator Survey. Multilevel Bayesian linear regressions identified key determinants of childhood anaemia. Spatial analysis was used to determine geographic variation of anaemia at the community level and areas with higher risks. The overall national prevalence of childhood anaemia was 78-80.3%. There was provincial variation with Cabo Delgado province (86.2%) having highest prevalence, and Maputo province (70.2%) the lowest. Children with excess risk were mostly found in communities that had proximity to provincial borders: Niassa-Cabo Delgado-Nampula tri-provincial border, Gaza-Inhambane border, Zambezia-Nampula border, and provinces of Manica and Inhambane. Children with anaemia tended to be younger, males, and at risk of having malaria because they were not sleeping under mosquito nets. In addition, children from poor families and those living in female-headed households were prone to anaemia. This study provides evidence that anaemia among children aged 6-59 months is a severe public health threat across the provinces in Mozambique. It also identifies inequity in childhood anaemia, worse among communities living close to the provincial borders. We recommend interventions that would generate income for households, increase community support for households headed by women, improve malaria control, build capacity of healthcare workers to manage severely anaemic children and health education for mothers. More importantly, there is need to foster collaborations between communities, districts and provinces to strengthen maternal and child health programmes for the severely affected areas.
Implementation of the 2021 molecular ESGO/ESTRO/ESP risk groups in endometrial cancer

ABSTRACT Introduction In 2021, a joint ESGO/ESTRO/ESP committee updated their evidence-based guidelines for endometrial cancer, recommending a new risk grouping incorporating both clinicopathologic and molecular parameters. We applied the new risk grouping and compared the results to those of the prior 2016 clinicopathologic system. Materials and methods We classified molecularly a cohort of 604 women diagnosed with endometrial cancer using immunohistochemistry for TP53 and MMR proteins on a tissue microarray, as well as Sanger sequencing for POLE mutations. These results, combined with clinicopathologic data, allowed the patients to be risk grouped using both the new 2021 molecular/clinicopathologic parameters and the prior 2016 clinicopathologic system. In addition, clinical treatment and outcome data were collected from medical records. Results The application of the 2021 molecular markers shows Kaplan-Meier curves with a significant difference between the groups for all survival. Molecular classification under the 2021 guidelines revealed a total of 39 patients (39/594, 7%) with a change in risk group in relation to the 2016 classification system: the shift was alone due to either P53abn or POLEmut molecular marker. In order to ensure correct 2021 molecular risk classification, not all patients with endometrial cancer need a molecular diagnostic: 386 (65.0%) cases would need to be analyzed by TP53 IHC, only 44 (7.4%) by MMR IHC and 109 (18.4%) POLE sequencing reactions. Conclusion Application of the 2021 molecular risk groups is feasible and shows significant differences in survival. IHC for TP53 and MMR and applying POLE sequencing is only needed in selected
Individual social contact data reflected SARS-CoV-2 transmission dynamics during the first wave in Germany better than population mobility data - an analysis based on the COVIMOD study

Background The effect of contact reduction measures on infectious disease transmission can only be assessed indirectly and with considerable delay. However, individual social contact data and population mobility data can offer near real-time proxy information. Aim To compare social contact data and population mobility data with respect to their ability to predict transmission dynamics during the first wave of the SARS-CoV-2 pandemic in Germany. Methods We quantified the change in social contact patterns derived from self-reported contact survey data collected by the German COVIMOD study from 04/2020-06/2020 (compared to the pre-pandemic period), and estimated the percentage mean reduction in the effective reproduction number R(t) over time. We compared these results to the ones based on R(t) estimates from open-source mobility data and to R(t) values provided by the German Public Health Institute. Results We observed the largest reduction in social contacts (90%, compared to pre-pandemic data) in late April corresponding to the strictest contacts reduction measures. Thereafter, the reduction in contacts dropped continuously to a minimum of 73% in late June. R(t) estimates based on social contacts underestimated measured R(t) values slightly in the time of strictest contact reduction measures but predicted R(t) well thereafter. R(t) estimates based on mobility data overestimated R(t) considerably throughout the study. Conclusions R(t) prediction accuracy based on contact survey data was superior to the one based on population mobility data, indicating that measuring changes in mobility alone is not sufficient for understanding changes in transmission dynamics triggered by public health measures.
Defining Vascular Cognitive Impairment in India--A Descriptive Study of MRI Volumetry vs. Cognition in 'Normal' Adults

Background: It is important to establish criteria to define Vascular Cognitive Impairment (VCI) in India as VCI is an image-based diagnosis and MRI changes resulting from age with prevalent vascular risk factors may confound MRI interpretation. Objective: To establish normative community data for MRI volumetry including white matter hyperintensity volume (WMHV), correlated with age-stratified cognitive scores and vascular risk factors in adults [≥]40 years old. Materials and Methods: We screened 2651 individuals without known neurological morbidity, living in Mumbai and nearby rural areas, using validated Marathi translations of Kolkata Cognitive Battery (KCB) and Geriatric depression score (GDS). We stratified 1961 persons with GDS [≤]9 by age and cognitive score, and randomly selected ten percent from each subgroup for MRI brain volumetry. Crude volumes were standardized to reflect percentage of intracranial volume. Results: MRI volumetry studies were done in 199 individuals (F/M = 90/109; 73 with BMI [≥] 25; 44 hypertensives; 29 diabetics; mean cognitive score 76.5). Both grey and white matter volumes decreased with increasing age. WMHV increased with age and hypertension. Grey matter volume decreased with increasing WMHV. Positive predictors of cognition included standardized hippocampal volume (HCV), urban living, education, and BMI, while WMHV and age were negative predictors. Urban dwellers had higher cognitive scores than rural, and (paradoxically) smaller HCV. Conclusions: Further study is warranted into sociodemographic and biological factors that mutually influence cognition. Our findings contribute to baseline diagnostic criteria for VCI and could help in early diagnosis and control of cognitive decline and its key risk factors.
Conceptual Models of Nursing in Critical Care

Introduction Intensive care units are systems organized for the provision of care to patients in critical situations. In general, it is suggested that intensive care consists of a multidisciplinary and interprofessional specialty. Nevertheless, the predominance, relative to the professions that incorporate these units, falls on nurses. A conceptual model of nursing provides a framework for reflection, observation, and interpretation of phenomena and, specifically, it provides guidelines and guidance for aspects of clinical practice. Objective To understand the applicability of conceptual models of nursing in intensive care units. Method Review of the literature following the Scoping Review protocol of the Joanna Briggs Institute. The research was performed in CINAHL, Cochrane, Pubmed, Scopus, and Web of Science to identify studies published prior to 2021. Fourteen studies were selected. Results There is no conceptual model of nursing universally accepted as ideal for intensive care units. However, there is unanimity in the identification of several benefits associated with the application of a conceptual model of nursing in the care of critically ill patients. Conclusion For the selection of a conceptual model of nursing for these contexts, the focus should be on the person and the choice should fall on the model that is most appropriate to the patient, and not on the philosophy that supports the model. Considering the nature of care, the nursing team can select a model or a combination of models.
In situ Raman microscopy applied to large Central Asian paintings

Procedures and versatile Raman instruments are described for the non-destructive in situ analysis of pigments in large paintings. A commercial Raman microscope is mounted on a gantry for scanning paintings with dimensions exceeding 1 m2. Design principles and the physical implementation of the set-up are outlined. Advantages/disadvantages and performance of the gantry-based instrument are compared with those of a mobile Raman probe, attached to the same Raman microscope. The two set-ups are applied to Central Asian thangka paintings. The utility of the gantry-mounted Raman microscope is demonstrated on a 19th century Buddhist painting from Buriatia, South Siberia. Surprisingly, three arsenic-based pigments, i.e. orpiment, realgar, and pararealgar, are found all in the same painting. Pararealgar is used for painting the numerous yellow areas. Realgar is admixed with red lead for adjusting its orange tint. Finally, orpiment is blended with Prussian blue for producing green. Traditional malachite is used in addition as a non-adulterated green pigment. The mobile Raman probe was employed for examining a Tibetan painting of the 18th century from Derge monastery in the Kham area of Sichuan. The highly unique painting could be dated well and its origin accurately located. In fact, the painter's workshop, where the thangka has been executed, is shown in great detail on the painting itself. The painter's palette of this thangka matches the canonical set of pigments used in Tibet for more than 10 centuries. Copyright © 2009 John Wiley & Sons, Ltd.
Hoya pyrifolia (Apocynaceae), a new species from south-western Yunnan, China

Abstract Hoya pyrifolia, a new species of Apocynaceae from Yunnan Province, China, is described and illustrated. Results from phylogenetic analyses, based on combined DNA fragments of the nuclear ribosomal external transcribed spacer (ETS), intergeneric transcribed spacer (ITS) and three plastid DNA fragments (matK, psbA-trnH and trnT-trnL), showed that the new species was nested within a clade, including Hoya species distributed in the subtropical foothills of the Himalayas and the Tibet-Sichuan Plateau. Morphologically, the new species can be distinguished from its close relatives by its pyriform and slightly pubescent leaves, as well as the 4-flowered inflorescences.
Changes in Self-Efficacy and Social Support after an Intervention to Increase Physical Activity Among Adults with Type 2 Diabetes in Oman

Objectives This study aimed to describe changes in self-efficacy (SE) and social support (SS) 12 months after the MOVEdiabetes trial, an intervention designed to increase physical activity (PA) among adults with type 2 diabetes mellitus in Oman. Methods The original MOVEdiabetes trial was conducted between April 2016 and June 2017 in Muscat, Oman. The intervention group (IG) received personalised PA consultations, pedometers and monthly messages using a web-based application, while the comparison group received usual care. Self-reported SE and SS from family and friends were assessed using validated psychosocial scales. Results Of the 232 original participants in the trial, a total of 174 completed the 12 months follow-up study period (response rate: 75%). However, based on intention-to-treat analysis with several imputation procedures for missing data at 3 and/or 12 months, there was a significant increase in SE scores in the IG (+10.3, 95% confidence interval [CI]: 7.1–13.5; P <0.001); however, the correlation with PA levels was weak (+4.2, 95% CI: 2.7–5.7; P <0.001). Higher SE scores were noted in those without comorbidities (+12.2, 95% CI: 6.8–17.6; P <0.001) and with high income levels (+9.7, 95% CI: 5.2–14.2; P <0.001). Additionally, SS scores increased significantly among those in the IG who received support from friends (+2.3, 95% CI: 1.1–3.7; P <0.001), but not family (+1.2, 95% CI: −0.4–2.8; P = 0.110). The reliability of the scales was acceptable for SE and SS from family, but poor for SS from friends (Cronbach’s alpha coefficients = 0.82, 0.82 and 0.40, respectively). Conclusion The PA intervention was associated with positive changes in SE and SS from friends. However, further tools for assessing psychosocial influences on PA are needed in Arab countries.
Count‐valued time series models for COVID‐19 daily death dynamics

We propose a generalized non‐linear state‐space model for count‐valued time series of COVID‐19 fatalities. To capture the dynamic changes in daily COVID‐19 death counts, we specify a latent state process that involves second‐order differencing and an AR(1)‐ARCH(1) model. These modelling choices are motivated by the application and validated by model assessment. We consider and fit a progression of Bayesian hierarchical models under this general framework. Using COVID‐19 daily death counts from New York City's five boroughs, we evaluate and compare the considered models through predictive model assessment. Our findings justify the elements included in the proposed model. The proposed model is further applied to time series of COVID‐19 deaths from the four most populous counties in Texas. These model fits illuminate dynamics associated with multiple dynamic phases and show the applicability of the framework to localities beyond New York City.
Dependence of domain width on crystal thickness in YCo5 single crystals

The dependence of the domain width D on thickness of the YCo5 single crystals L is investigated in the thickness range from 5 × 10−6 to 10−3 m. It is found that for L 14.8 × 10−6 m this dependence takes the form D = (3.40 ± 0.03) × 10−3L0.66 m. The width of the surface domains does not depend on the single crystal thickness for L > 2 × 10−4 m, as derived by Hubert from a theoretical model for the domain structure of an uniaxial ferromagnetics. Die Domanenbreite D in YCo5-Monokristallen wird in Abhangigkeit der Dicke L im Bereich von 5 × 10−6 bis 10−3 m experimentell untersucht. Fur L 14,8 × 10−6 m die Domanenbreite die Gleichung D = (3,40 ± 0,03) × 10−3L0.66 m erfullt. Die Breite der Oberflachendomanen ist fur L > 2 × 10−4 m von der Kristalldicke unabhangig, was mit dem theoretischen Modell von Hubert fur die Domanenstruktur in einachsigen Ferromagneten ubereinstimmt.
Demand smoothing response by street‐level bureaucrats (SLB) in delivering public services during COVID‐19 scenario: A system dynamics modeling study

During such unprecedented time as COVID‐19, despite stretched to its limit, public service delivery remains crucial to societies' well‐being. Street‐level bureaucrats (SLBs), specifically, become the most visible outreach of public policies to citizen. However, as the literature suggests, unintended outcomes of SLBs–citizen interfacing have been discretion, inefficiency and accountability, an issue lies at the heart of the standard public governance. No scholarly attempt has been made in the past to address this shortcoming. This research by proposing a conceptual model using system dynamics captures the complexity, and in so doing posits testable hypotheses that instigate an alternative visualization of public affairs, thereby closing the gap in the SLB scholarship.
Exploring the Relationship between Gray and White Matter in Healthy Adults: A Hybrid Research of Cortical Reconstruction and Tractography

The gray matter (GM) and white matter (WM) are structurally and functionally related in the human brain. Among the numerous neuroimaging studies, yet only a few have investigated these two structures in the same sample. So, there is limited and inconsistent information about how they are correlated in the brain of healthy adults. In this study, we combined cortical reconstruction with diffusion spectrum imaging (DSI) tractography to investigate the relationship between cortical morphology and microstructural properties of major WM tracts in 163 healthy young adults. The results showed that cortical thickness (CTh) was positively correlated with the coherent tract-wise fractional anisotropy (FA) value, and the correlation was stronger in the dorsal areas than in the ventral areas. For other diffusion parameters, CTh was positively correlated with axial diffusivity (AD) of coherent fibers in the frontal areas and negatively correlated with radial diffusivity (RD) of coherent fibers in the dorsal areas. These findings suggest that the correlation between GM and WM is inhomogeneity and could be interpreted with different mechanisms in different brain regions. We hope our research could provide new insights into the studies of diseases in which the GM and WM are both affected.