"The transition state helps to determine the likelihood of a chemical transformation happening. If we have a lot of something that we don't want, like carbon dioxide, and we'd like to convert it to a ...

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 ...

Designing Transition-State Inhibitors A transition-state mimic has the power to bind an enzyme at its tipping point as strongly as any available inhibitor and more strongly than most, preventing ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...