Bulletin of environmental contamination and toxicology
Jan 19, 2026
Per- and polyfluoroalkyl substances (PFAS) are environmentally persistent pollutants, posing challenges for effective remediation. This study presented a machine learning (ML) framework to predict the first-order reaction rate constant (k) of PFAS de...
Understanding and controlling grain growth kinetics in steels is crucial for optimizing mechanical properties during thermomechanical processing. However, traditional empirical models often fail to account for the complex, nonlinear interactions betw...
Butyrylcholinesterase (BChE) may serve as a scavenger enzyme protecting against various toxic compounds, but we still don't fully understand how it interacts with fentanyl analogues. We investigated how Despropionyl -methyl fentanyl (DPPM) inhibits e...
Macromolecular complexes in the genetically minimized bacterium, JCVI-syn3A, support gene expression (RNA polymerase, ribosome, degradosome), metabolism (ABC transporters, ATP synthase), and chromosome dynamics. In this work, we further incorporate t...
Journal of chemical information and modeling
Dec 17, 2025
Enzyme kinetic parameters, including , , /, and , are critical for guiding applications in enzyme engineering, metabolic modeling, and synthetic biology by providing quantitative information on enzyme activity under various conditions. Experimental d...
Neuronal ensemble activity, including coordinated and oscillatory patterns, exhibits hallmarks of nonequilibrium systems with time-asymmetric trajectories to maintain their organization. However, assessing time asymmetry from neuronal spiking activit...
Journal of agricultural and food chemistry
Nov 19, 2025
Glucansucrases are extracellular enzymes capable of synthesizing diverse α-glucan polymers and oligosaccharides, including the industrially relevant mutan. The I-encoded mutansucrase (MUT-I) from G29 was biochemically characterized as a robust bioca...
BACKGROUND: Quantitative kinetic models of biological regulatory processes play an important role in understanding disease mechanisms. However, their simulation and analysis require specialized domain expertise.
Proceedings of the National Academy of Sciences of the United States of America
Nov 17, 2025
Rubisco is the main gateway through which inorganic carbon enters the biosphere, catalyzing the vast majority of carbon fixation on Earth. This pivotal enzyme has long been observed to be kinetically constrained. Yet, this impression is based on kine...
Journal of chemical information and modeling
Nov 11, 2025
Molecular dynamics (MD) simulations are currently widely used to study large-scale displacement cascades based on massive simulation trajectories. However, when the irradiation process involves the complex chemical reactions, effectively analyzing an...
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