A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies

Abstract

Alchemical free energy calculation via molecular dynamics has been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interaction. Although softcore modeling is the most common approach, the Linear Basis Function (LBF) methodology [Naden et al.,