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Implementation of Time-Averaged Restraints with UNRES Coarse-Grained Model of Polypeptide Chains.
J Chem Theory Comput
January 2025
Faculty of Chemistry, University of Gdańsk, Fahrenheit Union of Universities, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland.
Time-averaged restraints from nuclear magnetic resonance (NMR) measurements have been implemented in the UNRES coarse-grained model of polypeptide chains in order to develop a tool for data-assisted modeling of the conformational ensembles of multistate proteins, intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs), many of which are essential in cell biology. A numerically stable variant of molecular dynamics with time-averaged restraints has been introduced, in which the total energy is conserved in sections of a trajectory in microcanonical runs, the bath temperature is maintained in canonical runs, and the time-average-restraint-force components are scaled up with the length of the memory window so that the restraints affect the simulated structures. The new approach restores the conformational ensembles used to generate ensemble-averaged distances, as demonstrated with synthetic restraints.
View Article and Find Full Text PDFIntravascular Imaging as a Performance Measure for Percutaneous Coronary Intervention.
Circ Cardiovasc Interv
January 2025
Division of Cardiology, Department of Medicine, University of Washington Medical Center, Seattle (E.J.S., T. Salahuddin, J.A.D.).
Background: Intravascular imaging (IVI) is widely recognized to improve outcomes after percutaneous coronary intervention (PCI). However, IVI is underutilized and is not yet established as a performance measure for quality PCI.
Methods: We examined temporal trends of IVI use for all PCIs performed at Veterans Affairs hospitals in the United States from 2010 to 2022 using retrospective observational cohorts.
Role of Ciliary Neurotrophic Factor in Angiotensin II-Induced Hypertension.
Hypertension
January 2025
Department of Nephrology, Medical Faculty, University Hospital Düsseldorf, Heinrich Heine University Düsseldorf, Germany (S.A.P., I.Q., D. Arifaj, M.K., D. Argov, L.C.R., J.S.).
Background: Ciliary neurotrophic factor (CNTF), mainly known for its neuroprotective properties, belongs to the IL-6 (interleukin-6) cytokine family. In contrast to IL-6, the effects of CNTF on the vasculature have not been explored. Here, we examined the role of CNTF in AngII (angiotensin II)-induced hypertension.
View Article and Find Full Text PDFNovel Real-Time Fluoroscopic Assessment Method of Transcatheter Heart Valve Expansion Following Balloon-Expandable TAVR.
Circ Cardiovasc Interv
January 2025
Centre for Cardiovascular Innovation, University of British Columbia, Vancouver, Canada. (A.H., J.J., S.O., K.M., J.A.L., P.B., D.A.W., S.L.S., J.G.W., J.S.).
Background: Transcatheter heart valve (THV) underexpansion after transcatheter aortic valve replacement may be associated with worse outcomes. THV expansion can be assessed fluoroscopically using a pigtail for calibration; however, the accuracy of this technique specific to transcatheter aortic valve replacement is unknown. We assessed the accuracy and reproducibility of a novel fluoroscopic method to assess THV expansion using the THV commissural post for calibration.
View Article and Find Full Text PDFPrevalence of High-Risk CTA-Based Carotid Plaque-RADS Subtypes in Patients With Embolic Stroke of Undetermined Source.
Stroke
January 2025
Department of Neurology, University of Pennsylvania, PA. (L.I., S.E.Z., S.E.K., B.L.C.).
Background: A modified computed tomography angiography (CTA)-based Carotid Plaque Reporting and Data System (Plaque-RADS) classification was applied to a cohort of patients with embolic stroke of undetermined source to test whether high-risk Plaque-RADS subtypes are more prevalent on the ipsilateral side of stroke. With the widespread use of CTA for stroke evaluation, a CTA-based Plaque-RADS would be valuable for generalizability.
Methods: A retrospective observational cross-sectional study was conducted at a single integrated health system comprised of 3 hospitals with a comprehensive stroke center between October 1, 2015, and April 1, 2017.
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