CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field. - Abhishek A. Kognole; Jumin Lee; Sang-Jun Park; Sunhwan Jo; Payal Chatterjee; Justin A. Lemkul; Jing Huang 004; Alexander D. MacKerell Jr.; Wonpil Im (J. Comput. Chem., 2022)

GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations. - Mingtian Zhao; Abhishek A. Kognole; Sunhwan Jo; Aoxiang Tao; Anthony Hazel; Alexander D. MacKerell Jr. (J. Comput. Chem., 2023)