We present a new self-consistent reaction-field implicit solvation model that employs the
generalized Born approximation for the bulk electrostatic contribution to the free energy of …

A free energy perturbation technique is described in which configurations from a classical
simulation (molecular dynamics or Monte Carlo) with empirical solute–solvent interactions …

The computation of ionic solvation free energies from atomistic simulations is a surprisingly
difficult problem that has found no satisfactory solution for more than 15 years⁠. The reason …

We used blind predictions of the 47 hydration free energies in the SAMPL4 challenge to test
multiple partial charge models in the context of explicit solvent free energy simulations with …

We report on the results of testing the reference interaction site model (RISM) for the
estimation of the hydration free energy of druglike molecules. The optimum model was …

We show that an Ng bridge function modified version of the three-dimensional reference
interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict …

We demonstrate that a new free energy functional in the integral equation theory of
molecular liquids gives accurate calculations of hydration thermodynamics for druglike …

Many approaches have been used to improve the accuracy of implicit solvent models
including solute cavity scaling, introducing explicit solvent molecules, and changing the …

The General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …

The 1-octanol/water partition coefficient is an important thermodynamic variable usually
employed to understand and quantify the partitioning of solutes between aqueous and …