Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges is a scholarly work by David L. Mobley, Toon Verstraelen, and Esteban Vöhringer-Martinez, published in 2018 in ''Journal of Chemical Information and Modeling''. The main subjects of the publication include materials informatics industry, protein structure prediction, polarizability, chemical physics, molecule, intermolecular force, Solvent models, general chemistry, partial charge, computational chemistry, Polarizable continuum model, chemistry, quantum biology, density functional theory, and force field. The authors address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field.