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 ...
A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...
Understanding the transition states of protein conformational changes, which typically encompass a collection of conformations located at the saddle points of free energy barriers that separate ...
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