Molecular Screening and Toxicity Estimation of 260, 000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine Learning. - Thanh T. Lai; David M. Kuntz; Angela K. Wilson (J. Chem. Inf. Model., 2022)

Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules. - Arghya Chakravorty; Azam Hussain; Luis F. Cervantes; Thanh T. Lai; Charles L. Brooks III (J. Chem. Inf. Model., 2024)