van der Waals Function for Molecular Mechanics

Abstract

van der Waals (vdW) interaction has been described with a Lennard-Jones potential for decades in molecular mechanics. Here, we report a new potential function Exp-PE from quantum mechanical derivation for vdW interactions for molecular mechanic simulation. High-order ab initio calculations and experimental atomic force microscopy measurements have been used to test its feasibility, and the results suggest that this formula is simple, accurate, and transferable. This new potential function is capable of upgrading the traditional force fields especially for the applications involving vdW interactions.

Distinction and Quantification of Noncovalent Dispersive and Hydrophobic Effects

“…Recently, a universal 1/R −3 decay instead the usual 1/R −6 has been proposed and confirmed with H-2 and He-2 molecules [41]. Other QM-derived potential functions have been described for van der Waals interactions, and have been tested by atomic force microscopy measurements [42]. A set of "semiexperimental" equilibrium geometries of noncovalent complexes were compared to ab initio data, with structures based on spectroscopic data combined with vibrational corrections at the double-hybrid density functional level; the obtained benchmark-quality data comprised 16 complexes including dispersion interactions [43].…”