Glen M. Hocky

Mar 30, 2024 | dx.doi.org | Nicodemo Mazzaferro |Subarna Sasmal |Pilar Cossio |Glen M. Hocky

A major challenge in biomolecular simulation is to be able to accurately assess the transition rate constant (inverse of the mean residence time in a state) of complex processes, including conformational transitions and the binding/unbinding of macromolecules and their ligands.

Mar 12, 2024 | nature.com | Glen M. Hocky

AI tools such as ChatGPT can provide responses to queries on any topic, but can such large language models accurately ‘write’ molecules as output to our specification? Results now show that models trained on general text can be tweaked with small amounts of chemical data to predict molecular properties, or to design molecules based on a target feature.