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Accurate Enthalpies of Formation for Bioactive Compounds from High-Level Ab Initio Calculations with Detailed Conformational Treatment: A Case of Cannabinoids.
J Chem Theory Comput
January 2025
Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, Colorado 80305-3337, United States.
Our recently developed approach based on the local coupled-cluster with single, double, and perturbative triple excitation [LCCSD(T)] model gives very efficient means to compute the ideal-gas enthalpies of formation. The expanded uncertainty (95% confidence) of the method is about 3 kJ·mol for medium-sized compounds, comparable to typical experimental measurements. Larger compounds of interest often exhibit many conformations that can significantly differ in intramolecular interactions.
View Article and Find Full Text PDFEffect of Hypoglycemia on QT Interval in Individuals with and without Type 2 Diabetes: A Randomized Crossover Trial.
J Clin Endocrinol Metab
January 2025
Harvard Medical School, Boston, MA, USA.
Background: Our goal was to determine in healthy individuals and individuals with type 2 diabetes the impact of repeated episodes of hypoglycemia on the corrected QT (QTc) interval and the time course for QTc recovery. Further, since hypoglycemia increases aldosterone and patients with primary aldosteronism have prolonged QTc, we also determined whether mineralocorticoid receptor blockade prevents hypoglycemia-induced QTc alterations.
Methods: Twenty-seven healthy participants completed a double-blinded crossover trial contrasting 3 experimental conditions: 1) euglycemia, 2) hypoglycemia, and 3) hypoglycemia with mineralocorticoid receptor blockade pretreatment.
Association between the correct use of intranasal aerosols and symptom improvement in allergic rhinitis.
Allergol Immunopathol (Madr)
January 2025
Regional Center for Allergy and Clinical Immunology, University Hospital "Dr. José Eleuterio González" Universidad Autónoma de Nuevo León, Monterrey, Nuevo León, Mexico;
Objective: Allergic rhinitis (AR) is highly prevalent worldwide. Good patient adherence ensures successful treatment. This study aimed to identify the association between the intranasal aerosol technique and symptom improvement.
View Article and Find Full Text PDFProteoform Identification and Quantification Based on Alignment Graphs.
Bioinformatics
January 2025
Department of Computer Science, City University of Hong Kong, Hong Kong, China.
Motivation: Proteoforms are the different forms of a proteins generated from the genome with various sequence variations, splice isoforms, and post-translational modifications. Proteoforms regulate protein structures and functions. A single protein can have multiple proteoforms due to different modification sites.
View Article and Find Full Text PDFThe Effect of Fatigue During Search and Rescue Efforts in Debris on The Quality of Cardiopulmonary Resuscitation.
Prehosp Emerg Care
January 2025
Occupational Therapy Program, Health Services Vocational School, Artvin Çoruh University.
Objectives: Cardiopulmonary resuscitation (CPR), which is used in cases of life-threatening cardiopulmonary arrest, is a physically exhausting procedure. Adding to that, sometimes, even before performing CPR, interventions to rescue the injured person from a challenging environment have caused significant fatigue. In this study, taking a novel research approach, we generated a scenario of fatigue during a rescue from earthquake debris and aimed to measure the effect of that fatigue on the quality of CPR performed by paramedics.
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