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Description of changes in chemical bonding along the pathways of chemical reactions by deformation of the molecular electrostatic potential.
J Mol Model
January 2025
Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Krakow, Poland.
Context: The analysis of the changes in the electronic structure along intrinsic reaction coordinate (IRC) paths for model reactions: (i) ethylene + butadiene cycloaddition, (ii) prototype SN2 reaction Cl + CH3Cl, (iii) HCN/CNH isomerization assisted by water, (iv) CO + HF → C(O)HF was performed, in terms of changes in the deformation density (Δr) and the deformation of MEP (ΔMEP). The main goal was to further examine the utility of the ΔMEP as a descriptor of chemical bonding, and to compare the pictures resulting from Δr and ΔMEP. Both approaches clearly show that the main changes in the electronic structure occur in the TS region.
View Article and Find Full Text PDFBasic Science and Pathogenesis.
Alzheimers Dement
December 2024
The University of Texas Health Science Center at San Antonio, San Antonio, TX, USA.
Background: Mitochondria are organelles where energy production takes place via oxidative phosphorylation, thus mitochondrial function influences the organs with large energy consumption, such as the brain. Mitochondria contain their own circular genome (mtDNA), which encodes essential proteins/RNAs involved in oxidative phosphorylation. The maternal inheritance of mtDNA, combined with a higher risk of Alzheimer's disease (AD) observed in females, suggest mtDNA may have a role in AD.
View Article and Find Full Text PDFBasic Science and Pathogenesis.
Alzheimers Dement
December 2024
Northwestern University, Chicago, IL, USA.
Background: Apolipoprotein E4 (E4) is the strongest genetic risk factor for sporadic Alzheimer's Disease (AD), and aging is the greatest overall risk factor for AD. Many cellular and molecular changes occur within the brain throughout aging, one of which being the increased bone morphogenetic protein 4 (BMP4) signaling. As APOE and BMPs are known to interact in non-neuronal organs, we hypothesized that enhanced BMP signaling in the brain may interact with APOE in a genotype-dependent manner to initiate or exacerbate neuropathological cascades relevant to AD.
View Article and Find Full Text PDFBasic Science and Pathogenesis.
Alzheimers Dement
December 2024
Sapienza University of Rome, Rome, Italy.
Background: Huntington's disease (HD) is a progressive neurodegenerative disorder phenotypically manifested by motor, cognitive and psychiatric symptoms (Novak and Tabrizi, 2011). These patients are also characterized by vigilance abnormalities. This has been demonstrated by electrophysiological measures (Wiegand et al.
View Article and Find Full Text PDFBackground: Amnestic and vascular dementia are two common types of dementia. Currently, diagnosing and differentiating between these two conditions requires comprehensive neuropsychological testing, neuroimaging studies, and cerebrospinal fluid analysis. Identifying these conditions at early stages, i.
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