Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
Paulius MikulskisDaniela CiolobocMilica AndrejicSakshi KhareJoakim BrorssonSamuel GenhedenRicardo A. MataPär SöderhjelmUlf RydePublished in: J. Comput. Aided Mol. Des. (2014)