Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4. - Ellen E. Guest; Luis F. Cervantes; Stephen D. Pickett; Charles L. Brooks III; Jonathan D. Hirst (J. Chem. Inf. Model., 2022)

Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization. - Jonah Z. Vilseck; Luis F. Cervantes; Ryan L. Hayes; Charles L. Brooks III (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)

Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3. - Parveen Gartan; Fahimeh Khorsand; Pushpak Mizar; Juha Ilmari Vahokovski; Luis F. Cervantes; Bengt Erik Haug; Ruth Brenk; Charles L. Brooks III; Nathalie Reuter (J. Chem. Inf. Model., 2024)