Classical non-polarisable models, normally based on a combination of Lennard-Jones (LJ)
sites and point charges, are extensively used to model thermodynamic properties of fluids …

Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites
and point charges, are extensively used to model thermodynamic properties of fluids …

The calculation of solvation free energies Δ G solv by molecular simulations is of great
interest as they are linked to other physical properties such as relative solubility, partition …

Ketones are some of the most widely used solvents, with a variety of applications. In
addition, molecules with ketone functional groups feature prominently in pharmaceutical …

In this work, a systematic protocol is proposed to automatically parametrize the non-polar
part of implicit solvent models with polar and non-polar components. The proposed protocol …

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 …

The lack of an explicit description of electronic polarization in nonpolarizable force fields
usually results in an incomplete transferability of force-field parameter sets when applied in …

The study of liquid water systems using computer simulations and molecular models of
water continues to be of great interest due to the ubiquitous nature of water. 1-3 Even with …

Implicit solvent models divide solvation free energies into polar and nonpolar additive
contributions, whereas polar and nonpolar interactions are inseparable and nonadditive. We …

This paper reports the results of our attempt to predict hydration free energies on the
SAMPL2 blind challenge dataset. We mostly examine the effects of the solute electrostatic …