Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.
Gerhard KönigFrank C. Pickard IVJing HuangAndrew C. SimmonettFlorentina TofoleanuJuyong LeePavlo O. DralSamarjeet PrasadMichael R. JonesYihan ShaoWalter ThielBernard R. BrooksPublished in: J. Comput. Aided Mol. Des. (2016)