Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.
Phillip S. HudsonFélix AviatRubén Meana-PañedaLuke C. WarrensfordBenjamin C. PollardSamarjeet PrasadMichael R. JonesH. Lee Woodcock IIIBernard R. BrooksPublished in: J. Comput. Aided Mol. Des. (2022)