Free Energy of Cavity Formation in Liquid Water and Hexane

@inproceedings{PrvostFreeEO,
  title={Free Energy of Cavity Formation in Liquid Water and Hexane},
  author={M. Pr{\'e}vost and Isabel Tiago de Oliveira and J Kocher and Shoshana J. Wodak}
}
The difference between the work of forming a cavity in water versus organic solvents is believed to play an important role in making apolar solutes less soluble in water than in these solvents, a property commonly referred to as the hydrophobic effect. In this study, two methods are applied, using molecular dynamics simulations, to compute the free energy of forming spherical cavities in the water and hexane liquids. One, based on the free energy perturbation approach, involves gradually… CONTINUE READING

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