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DFT study of the binary intermetallic compound NdMn in different polytypic phases.
J Mol Model
January 2025
Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, KP, Pakistan.
Context: The structural stability, ground state magnetic order, electronic, elastic and thermoelectric properties of NdMn in the C15, C14 and C36 polytypic phases is investigated. The magnetic phase optimization and magnetic susceptibility reveal that NdMn is antiferromagnetic (AFM) in C36 phase; and paramagnetic (PM) in C14 and C15 phases respectively. The band profiles and electrical resistivity show the metallic nature in all these polytypic phases and reveal that the C36 phase possesses smaller resistivity.
View Article and Find Full Text PDFDeep Learning of CYP450 Binding of Small Molecules by Quantum Information.
J Chem Inf Model
January 2025
Industrial and Molecular Pharmaceutics, Purdue University, West Lafayette, Indiana 47907, United States.
Drug-drug interaction can lead to diminished therapeutic effects or increased toxicity, posing significant risks, especially in polypharmacy, and cytochrome P450 plays an indispensable role in this interaction. Cytochrome P450, responsible for the metabolism and detoxification of most drugs, metabolizes about 90% of Food and Drug Administration-approved drugs, making early detection of potential drug-drug interactions. Over the years, in-silico modeling has become a valuable tool for predicting drug-drug interactions.
View Article and Find Full Text PDFEnhancing starch hydrolysis in sweet potato ( (L.) Lam.) through CaCl solution mashing: insights into endogenous amylase activity.
J Food Sci Technol
January 2025
Graduate Program in Food Science and Technology, State University of Ponta Grossa, Avenida Carlos Cavalcanti 4748, Ponta Grossa, Paraná 84030-900 Brazil.
Sweet potato ( (L.) Lam.) is a tuber root crop with high economical potential and China is responsible for harvesting roughly 70% of the world production.
View Article and Find Full Text PDFBackground: The development and approval of novel drugs are typically time-intensive and expensive. Leveraging a computational drug repurposing framework that integrates disease-relevant genetically regulated gene expression (GReX) and large longitudinal electronic medical record (EMR) databases can expedite the repositioning of existing medications. However, validating computational predictions of the drug repurposing framework remains a challenge.
View Article and Find Full Text PDFOccupational Stress Risk and Its Impact on Job Performance Among Bahraini Healthcare Workers: A Cross-Sectional Study.
Cureus
December 2024
Psychiatry, Government Hospitals (Psychiatric Hospital and Salmaniya Medical Complex), Manama, BHR.
Introduction Occupational stress has become increasingly prevalent in the health sector in recent years. This stress poses significant risks, affecting not only the well-being of healthcare workers but also the quality of care patients receive. Therefore, this study aims to assess the prevalence of occupational stress among health workers, identify its roots, and examine its effects on productivity.
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