Molecule-lead self energies

A modification of the molecular surface has been proposed because the molecular surface as defined above is capable of intersecting itself (see Figure 4 of Molecular Surface and Volume). This modification is called the solvent excluded surface and is the envelope of the region from which all parts of the spherical solvent molecules are excluded. In effect, the self-intersecting portions of the molecular surface (if any) are removed. The application of this surface to the hydrophobic interaction between two methane molecules leads to results which agree well with the contact, the barrier, and the infinite separation free energies from molecular dynamics calculations. ... 

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