Hydration free energies of polypeptides from popular implicit solvent models versus all-atom simulation results based on molecular quasichemical theory

Rohan S. Adhikari, Arjun Valiya Parambathu, Walter G. Chapman +1

The hydration free energy of a macromolecule is the central property of interest for understanding its distribution over conformations and its state of aggregation. Calculating the…