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Simulating Ionized States in Realistic Chemical Environments with Algebraic Diagrammatic Construction Theory and Polarizable Embedding.
J Phys Chem A
January 2025
Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, accurate calculations of ionized electronic states are very challenging due to their open-shell nature, importance of electron correlation effects, and strong interactions with chemical environment. In this work, we present an efficient approach based on algebraic diagrammatic construction theory with polarizable embedding that allows to accurately simulate ionized electronic states in condensed-phase or biochemical environments (PE-IP-ADC).
View Article and Find Full Text PDFStructure of the human autophagy factor EPG5 and the molecular basis of its conserved mode of interaction with Atg8-family proteins.
Autophagy
January 2025
Life Sciences Institute, Department of Biochemistry and Molecular Biology, The University of British Columbia, Vancouver, BC, Canada.
The multi-step macroautophagy/autophagy process ends with the cargo-laden autophagosome fusing with the lysosome to deliver the materials to be degraded. The metazoan-specific autophagy factor EPG5 plays a crucial role in this step by enforcing fusion specificity and preventing mistargeting. How EPG5 exerts its critical function and how its deficiency leads to diverse phenotypes of the rare multi-system disorder Vici syndrome are not fully understood.
View Article and Find Full Text PDFDose-dependent toxic effects of triclosan on Rana omeimontis larvae: Insights into potential implications for neurodegenerative diseases.
J Hazard Mater
January 2025
Chengdu Institute of Biology, Chinese Academy of Sciences, Chengdu 610213, China.
The widespread use of antimicrobial agent triclosan (TCS) poses significant health risks to both aquatic organisms and humans. The research on its neurotoxicity and underlying mechanisms is, however, limited. Here we first conducted a 32-day exposure experiment with five TCS concentrations (10, 30, 60, 90 and 120 µg/L) to investigate its impact on overall gene expression in Rana omeimontis larvae.
View Article and Find Full Text PDFSmoking-induced shifts in salivary exosomal cytokines and amino acid profiles as potential early biomarkers for oral cancer.
Cytokine
January 2025
Centre for Medical Biotechnology, Maharshi Dayanand University, Rohtak, Haryana, India. Electronic address:
Background: Chronic smoking is an established risk factor for oral cancer (OC). The role of tobacco in oral squamous cell cancer (OSCC) emphasizes the need for non-invasive diagnostic approaches to identify early molecular alterations and improve patient outcomes. Salivary exosomes, which contain proteins, lipids, and nucleic acids, accessible and rich in biological content, making them interesting candidate biomarkers.
View Article and Find Full Text PDFEffects of Long-Term Fasting on Gut Microbiota, Serum Metabolome, and Their Association in Male Adults.
Nutrients
December 2024
State Key Laboratory of Space Medicine, China Astronaut Research and Training Center, Beijing 100094, China.
Background: Long-term fasting demonstrates greater therapeutic potential and broader application prospects in extreme environments than intermittent fasting.
Method: This pilot study of 10-day complete fasting (CF), with a small sample size of 13 volunteers, aimed to investigate the time-series impacts on gut microbiome, serum metabolome, and their interrelationships with biochemical indices.
Results: The results show CF significantly affected gut microbiota diversity, composition, and interspecies interactions, characterized by an expansion of the Proteobacteria phylum (about six-fold) and a decrease in Bacteroidetes (about 50%) and Firmicutes (about 34%) populations.
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