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AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist.
J Cheminform
January 2025
School of Systems Biomedical Science, Soongsil University, 369 Sangdo-ro, Dongjak-gu, 06978, Seoul, Republic of Korea.
G protein-coupled receptors (GPCRs) play vital roles in various physiological processes, making them attractive drug discovery targets. Meanwhile, deep learning techniques have revolutionized drug discovery by facilitating efficient tools for expediting the identification and optimization of ligands. However, existing models for the GPCRs often focus on single-target or a small subset of GPCRs or employ binary classification, constraining their applicability for high throughput virtual screening.
View Article and Find Full Text PDFImpact of choline choride and sugar natural deep eutectic solvents on structure and functionality of treebean (Parkia timoriana) seed protein.
Sci Rep
January 2025
Department of Food Engineering and Technology, Tezpur University, Tezpur, India.
This study explores the impact of natural deep eutectic solvents (NADES) on the structure and functionality of treebean (Parkia timoriana) seed protein, a novel approach to enhancing protein stability and functionality for sustainable bioprocessing. The research aims to evaluate the dynamic interactions between protein and choline chloride-sugar-based NADES, focusing on their effects on thermal properties, emulsification behaviour, and rheological characteristics. NADES were formulated using different sugars, and protein-NADES dispersions were analysed for their physicochemical and functional properties.
View Article and Find Full Text PDFTime-resolved Brownian tomography of single nanocrystals in liquid during oxidative etching.
Nat Commun
January 2025
School of Chemical and Biological Engineering, Institute of Chemical Processes, Seoul National University, Seoul, Republic of Korea.
Colloidal nanocrystals inherently undergo structural changes during chemical reactions. The robust structure-property relationships, originating from their nanoscale dimensions, underscore the significance of comprehending the dynamic structural behavior of nanocrystals in reactive chemical media. Moreover, the complexity and heterogeneity inherent in their atomic structures require tracking of structural transitions in individual nanocrystals at three-dimensional (3D) atomic resolution.
View Article and Find Full Text PDFBiological activities observed in living systems occur as the output of which nanometer-, submicrometer-, and micrometer-sized structures and tissues non-linearly and dynamically behave through chemical reaction networks, including the generation of various molecules and their assembly and disassembly. To understand the essence of the dynamic behavior in living systems, simpler artificial objects that exhibit cell-like non-linear phenomena have been recently constructed. However, most objects exhibiting cell-like dynamics have been found through trial-and-error experiments, and there are no strategies for designing them as molecular systems.
View Article and Find Full Text PDFPerylene diimide based fluorescent sensors for aqueous detection of perfluorooctane sulfonate (PFOS).
Anal Chim Acta
March 2025
Department of Materials Science and Engineering, University of Utah, Salt Lake City, UT, 84112, USA. Electronic address:
Background: Perfluorooctane sulfonate (PFOS), one of the most harmful members of the large group of per- and poly-fluoroalkyl substances (PFAS), is notorious for its environmental persistence, bioaccumulation, and toxic effects, raising serious environmental and health concerns. Developing rapid and sensitive methods to detect PFOS in water is critical for effective monitoring and protection against this hazardous chemical.
Results: In this study, we developed rapid and highly sensitive fluorometric sensors (PDI-2+ , PDI-6+ ) for detecting PFOS.
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