This work presents a systematic development of a new van der Waals potential (vdW2016) for common organic molecules based on symmetry-adapted perturbation theory (SAPT) energy decomposition. The Buf-14-7 function, as well as Cubic-mean and Waldman-Hagler mixing rules were chosen given their best performance among other popular potentials. A database containing 39 organic molecules and 108 dimers was utilized to derive a general set of vdW parameters, which were further validated on nucleobase stacking systems and testing organic dimers. The vdW2016 potential is anticipated to significantly improve the accuracy and transferability of new generations of force fields for organic molecules.
Qi, RuiWang, QiantaoRen, PengyuengR01 GM106137/GM/NIGMS NIH HHS/R01 GM114237/GM/NIGMS NIH HHS/England2016/08/16 06:00Bioorg Med Chem. 2016 Oct 15;24(20):4911-4919. doi: 10.1016/j.bmc.2016.07.062. Epub 2016 Aug 2.