AN EFFICIENT SOLVENT MODEL FOR STUDY OF HYDROPHOBIC PHENOMENA

We have recently introduced a new Hamiltonian for water which accurately describes the thermodynamics of methane association in solution at 25-degrees-C and 1 atm. This work quantifies potentially important advances for characterizing the structure and thermodynamics of hydrophobic solvation in the future. When compared to commonly used multi-site water models, the new model provides (1) a straightforward procedure for extrapolating the one-site description of water to other thermodynamic points of interest, (2) an order of magnitude gain in computational speed, and (3) statistical confidence for quantities such as the entropy which is comparable to free energies evaluated with traditional water models.