A Computational Study of the Hydrophobic Effect of Organic Molecules in Aqueous Solutions

Simulations of methane or other organic molecules in water helps us better understand the hydrophobic effect.  Understanding the hydrophobicity of organic molecules provides us with insight into the solvation of these molecules in aqueous environments, especially for the formation of more complex systems such as the self-assembly of polymers.  In particular, comparisons of experimental data on the hydrophobic effect of organic molecules were made with simulations run on GROMACS.  The radial distribution and hydration free energies were calculated for methane in water and used to compare with experimental data. The computational methods produced results that greatly matched that of experimental studies.