Absolute Solvation Free Energies Set

Schrödinger has made available the set of 239 molecules used for Absolute Solvation Free Energy calculations from the following publication:

Shivakumar, D.; Williams, J.; Wu, Y.; Damm, W.; Shelley, J.; Sherman, W., "Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field," J. Chem. Theory Comput., 2010, 6, 1509–1519.

Note: The downloaded file contains the set of 239 molecules in Maestro, SMILES and SMARTS format along with the experimental and calculated absolute solvation free energies.

Download the data set here

Schrödinger has also made available parameters for the set of 239 molecules used for Absolute Solvation Free Energy calculations from the following publication:

Shivakumar, D.; Harder, E.; Damm, W.; Friesner, R.A.; Sherman, W., "Improving the Prediction of Absolute Solvation Free Energies using the Next Generation OPLS Force Field,"  J. Chem. Theory Comput., 2012, 8, 2553-2558.

Note: The OPLS 2.0 parameters used in the above study were generated using Schrödinger Suite 2011. Parameters and structures for acenaphthylene (compound m78) and acenaphthene (compound m78_new) are also available for download below.

Download the OPLS 2.0 parameters file here
Download the parameters file for acenaphthylene and acenaphthene here
Download the structures for acenaphthylene and acenaphthene here