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Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation.
J Chem Theory Comput
March 2025
Department of Chemistry, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as the temperature rises, interactions between electronic states and lattice vibrations accelerate spin relaxation, significantly limiting their practical applications. Recently, ab initio simulations have made it possible to advance our understanding of phonon-induced magnetic relaxation, but significant deviations from the experiments have often been observed.
View Article and Find Full Text PDFDesigning of multi-valent epitope vaccine displaying interactions with diverse HLA alleles against Candida auris using immuno-informatics.
J Genet Eng Biotechnol
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Centre for Bioinformatics, M.D. University, Rohtak, Haryana, India. Electronic address:
The emergence of multidrug resistanceagainst several antifungal drugs and the absence of alternate therapy limits the treatment choices leading to the spread of Candida auris infections, especially inimmunocompromised patients. This work aims to construct the multi-epitope vaccine using an immuno-informatics approachdue to the lack of efficient treatments for C. auris.
View Article and Find Full Text PDFUnraveling the mechanisms of benzimidazole resistance in hookworms: A molecular docking and dynamics study.
J Genet Eng Biotechnol
March 2025
Department of Tropical Medicine, Faculty of Medicine, Khon Kaen University, Khon Kaen 40002, Thailand; WHO Collaborating Center for Research and Control of Opisthorchiasis (Southeast Asian Liver Fluke Disease), Tropical Disease Research Center, Khon Kaen University, Khon Kaen 40002, Thailand. Electronic address:
Background: Benzimidazole resistance is an emerging challenge among parasitic helminths. It is caused by single nucleotide polymorphisms (SNPs) in specific loci in helminths' β-tubulin genes. Field studies and laboratory investigations reported resistance-associated SNPs in 4 codon locations with 7 allelic variations among hookworms.
View Article and Find Full Text PDFUnveiling the molecular activity of HIV towards the CD4: A study based on subtype C via docking and dynamics approach.
J Genet Eng Biotechnol
March 2025
Department of Bioinformatics, University of North Bengal, District-Darjeeling, West Bengal 734013, India. Electronic address:
Background: Acquired Immunodeficiency Syndrome (AIDS) is a critical global health issue caused by the human immunodeficiency virus (HIV). It has different strains and subtypes; among these, Subtype C accounts for higher infection rates than others. Despite its high prevalence, the molecular interactions with host receptors, specifically CD4, have not yet been explored.
View Article and Find Full Text PDFTelomeric RNA quadruplexes as targets for cancer prevention: The therapeutic potential of agonodepsides.
J Genet Eng Biotechnol
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Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 110025, India. Electronic address:
Background: Cancer remains an awful challenge, despite years of targeting proteins to control its relentless growth and spread. Fungal metabolites, a treasure of natural chemicals, offer a glimmer of hope. Telomeres, the cellular "caps," are a focal point in cancer research.
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