Protein fibril self-assembly is a universal transition implicated in neurodegenerative diseases. Although fibril structure/growth are well characterized, fibril nucleation is poorly understood. Here, ...

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable ...

Enzymology is the study of enzymes and enzyme-catalyzed reactions. Enzymes are biological catalysts that accelerate the rate of biological reactions. They can also perform multiple reactions ...