Predicting octanol/water partition coefficients and pKa for the SAMPL7 Challenge Using the SMD Solvation Model

RODRÍGUEZ, SERGIO A.; PALUCH, ANDREW

Workshop; GCC 2020 and SAMPL Satellite Workshop - Virtual Edition; 2020

German Chemical Society

Predicting octanol/water partition coefficients and pKa for the SAMPL7 Challenge Using the SMD Solvation ModelS. A. Rodriguez, Santiago del Estero, Argentina, V. Tran, Oxford, Ohio, USA, A. S. Paluch, Oxford, Ohio, USAProf. Dr. Andrew S. Paluch, Miami University, 650 E. High Street, 64 Engineering Building, Oxford, Ohio, USA 45056Blind predictions of octanol/water partition coefficients and pKa at 298 K for 22 small molecules were made for the SAMPL7 challenge. The octanol/water partition coefficients were first computed directly as the difference in solvation free energy in water and 1-octanol, where we compared the use of vacuum optimized and solvent optimized conformations. Calculations were performed using both the SMD and SM8 solvation models. The pKa predictions were additionally performed wherein we compared the free energy of the protonated and unprotonated states of the solute using solution-phase optimized geometries using the SMD solvation model. We additionally demonstrated the effect of including an explicit water molecule in the calculations.