The Fenton reaction is a widely used advanced oxidation process for water purification, valued for its simplicity and effectiveness in degrading refractory organic pollutants. However, accurately modeling its degradation kinetics remains challenging ...
New psychoactive substances (NPS) targeting human cannabinoid receptor 1 pose a significant threat to society as recreational abusive drugs that have pronounced physiological side effects. These greater adverse effects compared to classical cannabino...
Physical stability of an active pharmaceutical ingredient (API) is a key consideration in the development of a pharmaceutical drug. Solution conditions such as pH, excipient concentrations, and storage temperatures can impact the physical stability o...
Environmental science. Processes & impacts
Oct 15, 2025
Antibiotics, as emerging contaminants, are increasingly detected in aquatic environments, raising significant concerns about their ecological risks. However, the lack of hydrolysis rate constants () and aqueous hydroxyl radical degradation rate const...
Journal of chemical information and modeling
Oct 14, 2025
Accurate prediction of enzyme kinetic parameters ( and ) is crucial for enzyme rational design and engineering research. Based on a heterogeneous data set encompassing 17,893 and 24,585 records across 8911 enzyme sequences from 7 EC classes and 502...
G-protein-coupled receptors (GPCRs) are pivotal in cellular signal transduction and serve as key drug targets. Among them, the β-adrenergic receptors (βAR and βAR) regulate cardiovascular function and are activated by endogenous catecholamines, norep...
Cadmium (Cd) contamination in wastewater presents serious environmental and public health challenges, requiring efficient mitigation strategies. This research focuses on assessing the biosorption capability of Sargassum fusiforme (SF) biosorbent for ...
Having an accurate reaction coordinate (RC) is essential for reliable kinetic characterization of molecular processes, but there are few quantitative metrics to evaluate RC quality. In this study, we consider the dimensionless γ metric from the Expon...
Modeling microbiomes can provide predictive insights into microbial ecology, but current modeling approaches suffer from inherent limitations. In this study, a novel modeling approach was developed based on the intrinsic connection between the growth...
Journal of chemical information and modeling
Oct 3, 2025
Heterogeneous surfaces such as amorphous silica are characterized by highly heterogeneous local atomic environments that govern the adsorption of gas molecules through spatial arrangements. These surfaces exhibit properties that are particularly rele...
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