Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations. - Jacob I. Monroe; Michael R. Shirts (J. Comput. Aided Mol. Des., 2014)

Performing solvation free energy calculations in LAMMPS using the decoupling approach. - Vikram Khanna; Jacob I. Monroe; Michael F. Doherty; Baron Peters (J. Comput. Aided Mol. Des., 2020)