Cystic fibrosis (CF) is a genetic disease caused by mutations in the cystic fibrosis transmembrane conductance regulator () gene, resulting in CFTR protein dysfunction. CFTR dysfunction has multi-organ consequences, leading to dehydrated mucus that is adherent to epithelia. In the lungs, this leads to recalcitrant infections with bacteria such as .
View Article and Find Full Text PDFWe report two analytical quantum mechanics (QM) models for approximating appropriately scaled harmonic zero-point energies (ZPEs) without Hessian calculations. Following our earlier bond energies from bond orders and populations model that takes a similar form as an extended Hückel model but uses well-conditioned orbital populations, this work demonstrates a proof of concept for approximating ZPEs, an important component in thermochemistry calculations, while eschewing unfavorably scaling algorithms involving Hessian matrices. The ZPE-BOP1 model uses Mulliken orbital populations from hybrid Kohn-Sham density functional theory calculations within an extended Hückel-type model that defines vibrational bond energy terms using two atom-pairwise parameters that are fit to reproduce ZPEs from B3LYP calculations.
View Article and Find Full Text PDFPatient reported outcome measures (PROMs) capture patients' views of their health status and the use of PROMs as part of standard care of children and young people has the potential to improve communication between patients/carers and clinicians and the quality of care. Electronic systems for the collection of or access to PROMs and integrating PROMs into electronic health records facilitates their implementation in routine care and could help maximise their value. Yet little is known about the technical aspects of implementation including the electronic systems available for collection and capture and how this may influence the value of PROMs in routine care which this scoping review aims to explore.
View Article and Find Full Text PDFPediatr Rheumatol Online J
December 2024
Background: Primary small vessel CNS vasculitis (sv-cPACNS) is a challenging inflammatory brain disease in children. Brain biopsy is mandatory to confirm the diagnosis. This study aims to develop and validate a histological scoring tool for diagnosing small vessel CNS vasculitis.
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