The soft-sticky dipole-quadrupole-octopole (SSDQO) model of water has been shown to have excellent properties for pure liquid water over a wide range of temperatures and pressures, and yet is computationally faster than even three-site models such as SPC/E and TIP3P. Here, the solvation of alcohols and other molecules in SSDQO is described. It supercedes other standard models in describing solvation as measured by a variety of experimental measures. The calculations were performed in CHARMM, a molecular mechanics/dynamics program package.

Solvation of amphiphilic molecules by SSDQO water

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.