Accurate determination of absolute solvation free energy plays a critical role in numerous
areas of biomolecular modeling and drug discovery. A quantitative representation of ligand …

Computer-aided drug design (CADD) techniques can be very effective in reducing costs and
speeding up drug discovery. The determination of binding and solvation free energies is …

We present a new continuum solvation model, called Solvation Model 5.43 R (SM5. 43R).
The model is based on the generalized Born approximation for electrostatics augmented by …

A linear response method for estimating the free energy of solvation is presented and
validated using explicit solvent molecular dynamics, thermodynamic perturbation …

Implicit solvent models are powerful tools in accounting for the aqueous environment at a
fraction of the computational expense of explicit solvent representations. Here, we compare …

Building on the SVPE (surface and volume polarization for electrostatics) model for
electrostatic contributions to the free energy of solvation with explicit consideration of both …

Quantitative prediction of physical properties of liquids is important for many applications.
Computational methods based on either explicit or implicit solvent models can be used to …

Using molecular dynamics free energy simulations with TIP3P explicit solvent, we compute
the hydration free energies of 504 neutral small organic molecules and compare them to …

Explicit solvent molecular dynamics free energy perturbation simulations were performed to
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0 …

An alternative continuum model implementation is reported. The electrostatic contribution to
the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of …