Alcohols in Free Energy Calculations

In this project, we develop a simple optimization strategy for incorporating experimental dielectric response information of neat liquids in classical molecular models of alcohol. Using optimizations of methanol, we determine simple and transferable hydroxyl modulation rules that correct the dielectric behavior of arbitrary molecule containing hydroxyl groups. In addition to improvements in calculated static dielectric constants, we found this to lead to significant improvement in the calculated hydration free energy values for a wide variety of small molecule alcohol models. Check out the article by clicking View Project.