A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge. - Mahdi Ghorbani; Phillip S. Hudson; Michael R. Jones; Félix Aviat; Rubén Meana-Pañeda; Jeffery B. Klauda; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2021)

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches. - Phillip S. Hudson; Félix Aviat; Rubén Meana-Pañeda; Luke C. Warrensford; Benjamin C. Pollard; Samarjeet Prasad; Michael R. Jones; H. Lee Woodcock III; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2022)