Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.
Courtney E. CoxJeremy R. PhiferLarissa Ferreira da SilvaGabriel Gonçalves NogueiraRyan T. LeyElizabeth J. O'LoughlinAna Karolyne Pereira BarbosaBrett T. RygelskiAndrew S. PaluchPublished in: J. Comput. Aided Mol. Des. (2017)