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The Journal of Physical Chemistry. B|October 28, 2024
Accuracy and Reproducibility of Lipari-Szabo Order Parameters From Molecular DynamicsThanh T Lai, Charles L BrooksJournal of Chemical Theory and Computation|August 20, 2025
Simultaneous Construction of Free Energy Surfaces via Multisite λ Dynamics and Umbrella SamplingThanh T Lai, Charles L BrooksThe Journal of Physical Chemistry Letters|March 20, 2026
Sampling the Grand Canonical Ensemble with Multisite λ DynamicsThanh T Lai, Charles L Brooks IiiEnvironmental Science & Technology|November 24, 2020
Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X ReceptorThanh T Lai, Yiğitcan Eken, Angela K WilsonJournal of Chemical Information and Modeling|September 26, 2022
Molecular Screening and Toxicity Estimation of 260,000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine LearningThanh T Lai, David Kuntz, Angela K WilsonJournal of Chemical Information and Modeling|May 8, 2024
Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small MoleculesArghya Chakravorty, Azam Hussain, Luis F Cervantes, et al.Journal of Chemical Theory and Computation|June 2, 2023
pyCHARMM: Embedding CHARMM Functionality in a Python FrameworkJoshua Buckner, Xiaorong Liu, Arghya Chakravorty, et al.Pageof 1