Solvation Free Energies of Drug-like Molecules via Fast-growth in Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP/QM/

Data for the paper "Solvation Free Energies of Drug-like Molecules via Fast-growth in Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP/QM/MM, and ABCG2 Fixed-charge Approaches" DIRECTORIES * bin/ : contains scripts to compute the solvation free energies from raw work data (see README inside). * gromacs_mdp/: contains gromacs mdp files (see README inside) * orac_input/: contains orac input files (see README inside) * ABCG2/: contains work data for ABCG2 model * AM1BCC/: contains work data for AM1BCC model * HF-631G/: contains work data for HF-631G model * QM-MM/: contains work data for QM-MM model * EXP/: contains experimental data. work data for the 11 compounds for the, e.g. ABCG2 protocol, are inthe directories ABCG2/*/wat and ABCG2/*/oct