Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities. - Fiona L. Kearns; Phillip S. Hudson; Henry L. Woodcock; Stefan Boresch (J. Comput. Chem., 2017)

Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method. - Kyungreem Han; Phillip S. Hudson; Michael R. Jones; Naohiro Nishikawa; Florentina Tofoleanu; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2018)

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale. - Phillip S. Hudson; Kyungreem Han; H. Lee Woodcock III; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2018)

Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge. - Andreas Krämer; Phillip S. Hudson; Michael R. Jones; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2020)

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)