… solvation models. Our numerical results reveal that the LJ potential plays a vital role in nonpolar
solvation modeling, … -based nonpolar solvation models offer some of the best solvation …

… and molecular mechanical computational models. Herein, we … -Jones parameters:10 The
solvation free energies for fluoride and sodium were also examined. In both cases the solvation …

… The exponential decay times for the solvation model are larger than for the solvation models
… In the case of the potential contribution to the Green–Kubo tcf for the shear viscosity, the …

… accurate gas-phase dipole moments and are used in the SM12 implicit solvation model.
Please note that the Lennard-Jones parameters for water are similar for TIP3P and UFF: the O–…

We describe a density functional theory approach to solvation in molecular solvents. The
solvation free energy of a complex solute can be obtained by direct minimization of a density …

… conditions, we then summarize how solvation can be modeled with quantum chemistry …
solvation modeling. We will discuss the insights (and limitations) of these solvation models …

… solvation models are particularly appealing because of their ability to accurately reproduce
solvation in … The last term represents the standard 12-6 Lennard-Jones potential used to …

… for computing solvation free energies in apolar solvents. Approximating solvents as
Lennard-Jones spheres and using atomistic solute models, we managed to obtain solvation free …

… -mechanical models of hydrogen bonding improves the estimate of the solvation free energy
of … showed that using the same Lennard-Jones hydrogen parameters for the hydroxyl, …

… models of choice for Monte Carlo MC and molecular dynamics MD simulations of explicitly
solvated … of a Coulomb and 12-6 Lennard-Jones potential that is compatible with a number of …