Blind predictions of octanol/water partition coefficients for 22 small molecules were made for the SAMPL7 challenge. The octanol/water partition coefficients were computed directly as the difference in solvation free energy of the solute in water and 1-octanol. We compared the use of neat and water saturated 1-octanol, and found the difference to be appreciable. The solutes were modeled using GAFF, while the the solvents were modeled using a combination of TIP4P water and TraPPE-UA 1-octanol. These solvent models were used as they have rigorously been shown to predict their mutual solubility in good agreement with experimental data.

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

ACS Spring Meeting 2021

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