Purpose: To establish correlations between structural and functional parameters in glaucoma suspects.
Method: In 43 patients (83 eyes) of glaucoma patients we have performed standard automated perimetry, scanning laser polarimetry (GDx-VCC) of the retinal nerve fiber layer (RNFL) and optical coherence tomography (Stratus OCT) of the RNFL and optic disc.
Results: Diagnostic concordance (achieved if one eye is deemed normal--respectively abnormal--by both tests) was 60.24% between perimetry and OCT respectively 61.44% between perimetry and GDx. The Areas under the Receiver Operating Characteristic curve were between 0.524-0.574 for OCT parameters and 0.518-0.548 for GDx parameters (considering the visual field examination as "gold standard"). The correlation between RNFL measurements in OCT and GDx took values between r = 0.481 and r = 0.352.
Conclusions: Structural and functional damage are not consistent with each other in early glaucoma, resulting in the fact that both tests should be used in the diagnostic strategy
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J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
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February 2025
SKKU Advanced Institute of Nanotechnology (SAINT), Sungkyunkwan University, Suwon 16419, Republic of Korea.
The design of organic-peptide hybrids has the potential to combine our vast knowledge of protein design with small molecule engineering to create hybrid structures with complex functions. Here, we describe the computational design of a photoswitchable Ca-binding organic-peptide hybrid. The designed molecule, designated Ca-binding switch (CaBS), combines an EF-hand motif from classical Ca-binding proteins such as calmodulin with a photoswitchable group that can be reversibly isomerized between a spiropyran (SP) and merocyanine (MC) state in response to different wavelengths of light.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
February 2025
Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, ON M5S 3M2, Canada.
The ionizable lipid component of lipid nanoparticle (LNP) formulations is essential for mRNA delivery by facilitating endosomal escape. Conventionally, these lipids are synthesized through complex, multistep chemical processes that are both time-consuming and require significant engineering. Furthermore, the development of new ionizable lipids is hindered by a limited understanding of the structure-activity relationships essential for effective mRNA delivery.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
February 2025
Department of Obstetrics, Gynecology, and Women's Health, University of Missouri, Columbia, MO 65211.
Understanding how epithelial cells in the female reproductive tract (FRT) differentiate is crucial for reproductive health, yet the underlying mechanisms remain poorly defined. At birth, FRT epithelium is highly malleable, allowing differentiation into various epithelial types, but the regulatory pathways guiding these early cell fate decisions are unclear. Here, we use neonatal mouse endometrial organoids and assembloid coculture models to investigate how innate cellular plasticity and external mesenchymal signals influence epithelial differentiation.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Department of Physics, Chair for Functional Materials, TUM School of Natural Sciences, Technical University of Munich, James-Franck-Str. 1, 85748 Garching, Germany.
Solid additives have garnered significant attention due to their numerous advantages over liquid additives. This study explores the potential of the green-fluorescent conjugated polymer denoted Atums Green as a solid additive in green-solvent-based PBDB-TF-T1:BTP-4F-12 solar cells. Even tiny amounts of Atums Green doping significantly improve the device performance.
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