… -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, …

… rattling against the solvation shell, we also computed the cation–oxygen potential of mean
… the LJ 12–6 potential has several problems when used for modeling ion–water interactions …

… potential is included to correct for this problem and compute real solvation free energies,
standard classical water models … the ion–water Lennard-Jones potential acts. As this could …

… -Jones parameters for the chloride ion. We then pick a set of cation parameters that lie on the
solvation … Next, we test the transferability of our parameters to water models other than SPC/…

… Possible sources of the error include the accuracy of the empirical parameters used in
the Lennard-Jones potential, the functional and basis functions in the electronic structure …

… However, we primarily focused on current solvation models’ potential to capture preferential
solvation. Explicit solvation methods should produce the correct solvation free energies in …

… Reaction predictions presented in this section represent the recommended technique for
modeling a solvated reaction mechanism using a CSM: all structures are optimized and …

… A detailed molecular dynamics simulation study of large ions that is based on a shifted
Lennard-Jones potential is presented that supports the presented classification scheme. …

… that the absolute solvation free energy of an … Ionic solvation free energies are often tabulated
as relative or conventional free energies (ΔG o, conv ) by arbitrarily setting the solvation free …

… potential models. The global score is better for our models than for the other 17 models not
… The coordination number is defined as the number of solvent molecules in the first solvation …