… are most often calculated via an ad hoc classical representation of the solute with a
Lennard–Jones (LJ) potential function similar to the one used for solvent–solvent interactions [27], [28…

… Spheres span a range of different sizes and Lennard–Jones parameters (6ϵ values and 6
σ values) and a range of 11 different partial charges. In total, we do precomputations on 396 …

… modeling, … -Jones spheres with parameters identical to some of the real ions. The interactions
of the ions with the water molecules are also due to charges and Lennard-Jones potentials…

… solvation models ranging from simple phenomenological modifications of Coulomb's law,
implicit solvent models … assume that the Lennard-Jones potential is a constant when sampling …

… Furthermore, comparing the cavity, electrostatic, and van der Waals contributions to ΔG
solv with quantum-mechanical results computed by continuum models, our MD solvation free …

… with the host fluid atoms with a Lennard-Jones potential. We further assume that the fluid's
… We have explored several models in order to address the question of solvation of impurities …

… -field models describe the solvent only implicitly as a polarizable medium of dielectric constant
ɛ. The solvation … Lennard-Jones potentials of the carbon interaction sites superimpose. …

… help of more realistic models of the solvent molecules.These … To study the effects of the
Lennard-Jones potentials involving … Lennard-Jones potential to a Buckingham potential obtained …

… solvation and ion transport occurring in these media. The accuracy of these simulations
depends critically on the potential models … and Lennard-Jones potential parameters associated …

… SPC/E water with charged Lennard-Jones spheres as solutes does not describe all … potentials
and small system sizes. The essential physics of solvation must be present in these models…