The destruction of persistent organic pollutants(POPs) is a large challenge in particular in developing and emerging economies.
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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 PDFModifications to rhesus macaque TCR constant regions improve TCR cell surface expression.
PLoS One
January 2025
AIDS and Cancer Virus Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland, United States of America.
T cell immunotherapy success is dependent on effective levels of antigen receptor expressed at the surface of engineered cells. Efforts to optimize surface expression in T cell receptor (TCR)-based therapeutic approaches include optimization of cellular engineering methods and coding sequences, and reducing the likelihood of exogenous TCR α and β chains mispairing with the endogenous TCR chains. Approaches to promote correct human TCR chain pairing include constant region mutations to create an additional disulfide bond between the two chains, full murinization of the constant region of the TCR α and β sequences, and a minimal set of murine mutations to the TCR α and β constant regions.
View Article and Find Full Text PDFBiomarkers.
Alzheimers Dement
December 2024
Laboratory of Alzheimer's Neuroimaging and Epidemiology - LANE, IRCCS Istituto Centro San Giovanni di Dio Fatebenefratelli, Brescia, Italy.
Background: This study investigated microstructural features of the locus coeruleus to entorhinal cortex pathway (LC-EC) in relation to amyloid (A), tau (T), neurodegeneration (N) markers and cognitive impairment in memory clinic patients.
Method: 124 participants were recruited from the Geneva Memory Clinic (n=30 cognitively unimpaired - CU; n=80 MCI and n=14 dementia - CI) and underwent clinical assessment, 3T MRI scan including diffusion weighted imaging, amyloid PET, and tau PET. Diffusivity indices (fractional anisotropy - FA, mean, axial and radial diffusivities - MD, AxD, RD) were assessed in the LC-EC pathway using a probabilistic atlas.
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Alzheimers Dement
December 2024
Ruijin Hospital affiliated to Shanghai Jiaotong University School of Medicine, Shanghai, China.
Background: White matter hyperintensities (WMH) were reported to contribute to the thinning of regional cortex connected to WMH in cerebral small vessel disease. However, the relationship between WMH and regional changes in WMH-connected cortex in Alzheimer's disease (AD) remains unclear. The objective of this study is to investigate the association between WMH and regional cortical thickness, amyloid and tau deposition, and synaptic density changes in the WMH-connected cortex.
View Article and Find Full Text PDFBiomarkers.
Alzheimers Dement
December 2024
The Joseph Sagol Neuroscience Center, Sheba Medical Center, Ramat Gan, Israel.
Background: Type 2 diabetes (T2D) is a recognized risk factor for dementia. This study aimed to pinpoint blood DNA methylation biomarkers for cognitive decline in older adults with T2D by comparing those who developed dementia with those who remained cognitively normal during follow-up METHOD: Illumina Infinium MethylationEPIC microarray was used for the initial 24 couples and Infinium HumanMethylationEPIC microarray version 2.0 for the subsequent 8 couples.
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