Kamberaj lab (@kamberajlab.bsky.social)

Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...

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Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy In this study, we compared the contributions of polar and nonpolar interactions to the solvation free energy of a solute in solvent, which is decomposed into four different terms based on the nature of interactions: (i) electrostatic solvation free energy term counting for the work done to move solute charges from fixed points in some reference environment to their configuration positions in solvent; (ii) solute–solvent van der Waals dispersion interactions; (iii) change on solvent–solvent interactions and solvent entropy due to reorganization of solvent around solute cavity in solvent; and (iv) compensation of electrostatic forces acting on the dielectric surface boundary between solvent and solute. We compared these contributions to each other for a data set of 573 proteins, which were prepared using CHARMM22 and AMBER force fields. In addition, we compared the calculated with experimental hydration free energies for a data set of 642 small molecules, which were prepared using the general AMBER force field. Our results indicated the significance of each term to the total solvation free energy. https://pubs.acs.org/doi/10.1021/acs.jcim.7b00368