Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...

When asked to think of a chemical reaction, you might picture bubbling liquids in a beaker, or maybe applying heat to a mixture until something transforms. But some of the most important reactions in ...

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 ...

A ring of beads connected to tentacles A modeling study shows how chemical reactions can stimulate motion in simple systems, like the structure here—made of enzyme coated beads connected to ...

Drug discovery is like molecular Tetris. Chemists snap atoms together, adjusting the pieces until everything fits and suddenly, a molecule makes a promising new medicine. Normally, creating better ...

When chemists design new chemical reactions, one useful piece of information involves the reaction's transition state—the point of no return from which a reaction must proceed. This information allows ...

(Nanowerk News) During a chemical reaction, molecules gain energy until they reach what’s known as the transition state — a point of no return from which the reaction must proceed. This state is so ...

MIT chemists have developed a computational model that can rapidly predict the structure of the transition state of a reaction (left structure), if it is given the structure of a reactant (middle) and ...