Refinement validation structure

Circular dichroism (CD) spectroscopy is an analytical technique that measures the wavelength-dependent differential absorbance of circularly polarized light and is applicable to most biologically important macromolecules, such as proteins, nucleic acids, and carbohydrates. It serves to characterize the secondary structure composition of proteins, including intrinsically disordered proteins, by analyzing their recorded spectra. Several computational tools have been developed to interpret protein CD spectra. These methods have been calibrated and tested mostly on globular proteins with well-defined structures, mainly due to the lack of reliable reference structures for disordered proteins...

Addressing both dynamic and static correlations accurately is a primary goal in electronic structure theory. Nonorthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by combining diverse reference states. Nevertheless, achieving quantitative accuracy requires the inclusion of the missing dynamic correlation. This work introduces a framework for compressing orthogonal single and double excitations into a NOCI of a much smaller dimension. This compression is repeated with each Slater determinant in a reference NOCI, resulting in another NOCI that includes all of its single and double excitations (NOCISD), effectively recovering the missing dynamic correlations from the reference...

BACKGROUND: Domperidone is a commonly prescribed galactagogue used off-label for lactation insufficiency. Prescriber unfamiliarity or safety concerns can lead to therapeutic delay and potential early breastfeeding discontinuation. To facilitate access, the study site pharmacy department developed a Structured Administration and Supply Arrangement (SASA) for International Board-Certified Lactation Consultants (IBCLC) to screen and initiate domperidone using a checklist. MATERIAL: To validate a domperidone screening tool via analysis of its use and compliance, together with a staff satisfaction survey...

Physiologically-based kinetic (PBK) models are widely used in pharmacology and toxicology for predicting the internal disposition of substances upon exposure, voluntarily or not. Due to their complexity, a large number of model parameters need to be estimated, either through in silico tools, in vitro experiments or by fitting the model to in vivo data. In the latter case, fitting complex structural models on in vivo data can result in overparameterisation and produce unrealistic parameter estimates. To address these issues, we propose a novel parameter grouping approach, which reduces the parametric space by co-estimating groups of parameters across compartments...

Over the last decade, there have been repeated calls to expand the operationalisation of food parenting practices. The conceptualisation and measurement of these practices has been based primarily on research with parent-child dyads. One unexplored dimension of food parenting pertains to the evaluation of practices specific to feeding siblings. This study describes the development and validation of the Feeding Siblings Questionnaire (FSQ) - a tool designed to measure practices in which siblings are positioned as mediators in parents' attempts to prompt or persuade a child to eat...

The Bone-Marrow derived Dendritic Cell (BMDC) test is a promising assay for identifying sensitizing chemicals based on the 3Rs (Replace, Reduce, Refine) principle. This study expanded the BMDC benchmarking to various in vitro, in chemico, and in silico assays targeting different key events (KE) in the skin sensitization pathway, using common substances datasets. Additionally, a Quantitative Structure-Activity Relationship (QSAR) model was developed to predict the BMDC test outcomes for sensitizing or non-sensitizing chemicals...

BACKGROUND: The COVID-19 pandemic has intensified the focus on mental health, particularly on the coping strategies of healthcare workers who have faced unparalleled stress due to their pivotal role in addressing health disparities and determinants of health. Constantly operating in high-risk environments and managing the surge of critically ill patients, these professionals' psychological resilience has been sternly tested, necessitating robust assessment tools. AIM: This study aims to refine the extensive 54-item Toulouse Coping Scale into a more pragmatic and less time-consuming instrument while preserving its statistical integrity, to support the mental well-being of healthcare workers...

Powdery mildew disease (PMD) is caused by the obligate biotrophic fungus Microsphaera diffusa Cooke & Peck ( M. diffusa ) and results in significant yield losses in soybean ( Glycine max (L.) Merr.) crops. By identifying disease-resistant genes and breeding soybean accessions with enhanced resistance, we can effectively mitigate the detrimental impact of PMD on soybeans. We analyzed PMD resistance in a diversity panel of 315 soybean accessions in two locations over 3 years, and candidate genes associated with PMD resistance were identified through genome-wide association studies (GWAS), haplotype analysis, qRT-PCR, and EMS mutant analysis...

Artificial intelligence (AI) holds significant promise in transforming medical imaging, enhancing diagnostics, and refining treatment strategies. However, the reliance on extensive multicenter datasets for training AI models poses challenges due to privacy concerns. Federated learning provides a solution by facilitating collaborative model training across multiple centers without sharing raw data. This study introduces a federated attention-consistent learning (FACL) framework to address challenges associated with large-scale pathological images and data heterogeneity...

Many confirmatory factor analyses (CFA) have examined the structure of posttraumatic stress disorder (PTSD) with some suggesting increased complexity (i.e., 6+ factors), while others suggesting a more refined structure (i.e., 2-factors). These competing PTSD structures may be due to conflation of non-trauma specific symptoms that have been added overtime. However, none of these studies examined if all symptoms being examined are specific to PTSD or potentially more related to general distress and psychopathology...

Fringe projection profilometry (FPP), with benefits such as high precision and a large depth of field, is a popular 3D optical measurement method widely used in precision reconstruction scenarios. However, the pixel brightness at reflective edges does not satisfy the conditions of the ideal pixel-wise phase-shifting model due to the influence of scene texture and system defocus, resulting in severe phase errors. To address this problem, we theoretically analyze the non-pixel-wise phase propagation model for texture edges and propose a reprojection strategy based on scene texture modulation...

Comprehensive sexuality education (CSE) is recognized as a critical tool for addressing sexuality and reproductive health challenges among adolescents. However, little is known about the broader impacts of CSE on populations beyond adolescents, such as schools, families, and communities. This study explores multi-level impacts of an innovative CSE program in Madagascar, which employs young adult CSE educators to teach a three-year curriculum in government middle schools across the country. The two-phased study embraced a participatory approach and qualitative Human-centered Design (HCD) methods...

Determining the location of myocardial infarction is crucial for clinical management and therapeutic stratagem. However, existing diagnostic tools either sacrifice ease of use or are limited by their spatial resolution. Addressing this, we aim to refine myocardial infarction localization via surface potential reconstruction of the ventricles in 12-lead electrocardiograms (ECG). A notable obstacle is the ill-posed nature of such reconstructions. To overcome this, we introduce the frequency-enhanced geometric-constrained iterative network (FGIN)...

An efficient removal of the photocatalysts used in the decontamination of water is crucial after its application beside its expected visible light sensitive activities. This study presents the synthesis of magnetically separable CuFe2 O4 nanoparticles (CFNPs) with enhanced photoactivity under AM 1.5G sunlight. A simple two-step process involving co-precipitation and hydrothermal treatment is employed, with subsequent annealing at temperatures from 200 °C to 1000 °C to synthesize the CFNPs. The characteristic features of the highest photoactive tetragonal phase of CFNP are confirmed by powder XRD studies with Rietveld refinement...

BACKGROUND: The Near Visual Acuity Questionnaire Presbyopia (NAVQ-P) is a patient-reported outcome (PRO) measure that was developed in a phakic presbyopia population to assess near vision function impacts. The study refined and explored the psychometric properties and score interpretability of the NAVQ-P and additional PRO items assessing near vision correction independence (NVCI), near vision satisfaction (NVS), and near vision correction preference (NVCP). METHODS: This was a psychometric validation study conducted using PRO data collected as part of a Phase IIb clinical trial (CUN8R44 A2202) consisting of 235 randomized adults with presbyopia from the US, Japan, Australia, and Canada...

The manuscript presents an efficient semi-analytical solution with three-dimensional capabilities for the evaluation of the static response of laminated curved structures subjected to general external loads. A two-dimensional model is presented based on the Equivalent Single Layer (ESL) approach, where the displacement field components are described with a generalized formulation based on a higher-order expansion along the thickness direction. The fundamental equations are derived from the Hamiltonian principle, and the solution is found by means of Navier's approach...

INTRODUCTION: Individuals with depression who do not respond to two or more courses of serotonergic antidepressants tend to have greater deficits in reward processing and greater internalizing symptoms, yet there is no validated self-report method to determine the likelihood of treatment resistance based on these symptom dimensions. METHODS: This online case-control study leverages machine learning techniques to identify differences in self-reported anhedonia and internalizing symptom profiles of antidepressant non-responders compared to responders and healthy controls, as an initial proof-of-concept for relating these indicators to medication responsiveness...

The construction industry, increasingly prioritizing sustainability, necessitates an exploration of technology and management's role in mitigating material waste at construction sites. This study examines the impact of 3R, IBS, BIM, and MMA in enhancing Construction Site Performance (CSP) in the Malaysian construction sector. Seven hypotheses were formulated to assess the relationship between technology adoption, material management practices, and the moderating influence of Material Management Adoption (MMA) on CSP...

INTRODUCTION: White matter hyperintensities of presumed vascular origin (WMH) are associated with cognitive impairment and are a key imaging marker in evaluating cognitive health. However, WMH volume alone does not fully account for the extent of cognitive deficits and the mechanisms linking WMH to these deficits remain unclear. We propose that lesion network mapping (LNM), enabling the inference of brain networks disconnected by lesions, represents a promising technique for enhancing our understanding of the role of WMH in cognitive disorders...

BACKGROUND: Disorders of the equine temporomandibular joint (TMJ) cause clinical problems and detailed investigations of this joint are becoming more common. Specialist radiographic projections have the potential to highlight osseous abnormalities; however, the ability to assess the intra-articular soft tissue structures is currently limited to computed tomography (with, or without contrast enhancement) or magnetic resonance imaging. Both modalities are expensive and not readily accessible...