(428h) Evaluating the Consistency and Accuracy of COSMO-RS Based Free Energy Predictions
AIChE Annual Meeting
Tuesday, October 31, 2017 - 5:15pm to 5:30pm
In this contribution, we evaluate the accuracy and consistency of COSMO-RS predictions on the basis of two different cases: a recent benchmark [3,4] comparing different methods for predicting the free energy of solvation of simple organic liquids and the 2016 SAMPL blind challenge for water / cyclohexane distribution of drugs.
The presented data show that COSMO-RS provides the most accurate predictions in both cases. A good consistency over different properties and different classes of molecules is also observed as all predictions were conducted with the same parameters and without prior modifications or adjustments.
1) A. Klamt, âConductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena,â The Journal of Physical Chemistry, vol. 99, no. 7, pp. 2224â2235, 1995.
2) P. Deglmann, A. SchÃ¤fer, and C. Lennartz, âApplication of quantum calculations in the chemical industry - an overview,â International Journal of Quantum Chemistry, vol. 115, no. 3, pp. 107â136, 2015.
3) J. Zhang, D. Tuguldur, D. van der Spoel, âForce Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation.â Journal of Chemical Information and Modeling, vol. 55, no. 6, pp. 1192-1201, 2015
4) J. Zhang, D. Tuguldur, D. van der Spoel, âCorrection to Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvationâ Journal of Chemical Information and Modeling, vol. 56, no. 5, pp. 819-820, 2016