The logarithm of n‐octanol–water partition coefficient (logP) is frequently used as an
indicator of lipophilicity in drug discovery, which has substantial impacts on the absorption …

A free energy perturbation (FEP) method was developed that uses ab initio quantum
mechanics (QM) for treating the solute molecules and molecular mechanics (MM) for treating …

Multiple approaches have been devised and evaluated to computationally estimate binding
free energies. Results using a recently developed Quantum Mechanics (QM)/Molecular …

The prediction of solvation free energies is essential for a variety of applications. Solvation
free energies of neutral systems can be predicted quite accurately. The accuracy of …

Modern implicit solvent models for macromolecular simulations in water–proton bath are
considered. The fundamental quantity that implicit models approximate is the solute …

Molecular dynamics simulations have been performed to compute the solvation free energy
and the octanol/water partition coefficients for a challenging set of selected organic …

We present a new general parameterization for aqueous solvation free energies of
molecules and ions in aqueous solution. It is obtained by extending a semianalytic treatment …

Implicit solvent models are increasingly popular for estimating aqueous solvation (hydration)
free energies in molecular simulations and other applications. In many cases, parameters for …

The conductor-like polarizable continuum model (CPCM) using several cavity models is
applied to compute aqueous solvation free energies for a number of organic molecules (30 …

Here, we computed the aqueous solvation (hydration) free energies of 52 small drug-like
molecules using an all-atom force field in explicit water. This differs from previous studies in …