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This research article presents a computational methodology for predicting the solubility of sparingly soluble solutes using a numerical method based on alchemical free energy techniques. The methodology includes an extension of the Einstein crystal method for calculating absolute solid free energies and a flexible cavity method for estimating excess solvation free energies. The approach is demonstrated through classical Molecular Dynamics simulations, showing good agreement with experimental data for naphth

Author

Rajesh Pothukuchi

Language

EN