Patent ID: 7107156
Filing Date: 2006-09-12
Classification: G16C

Abstract:
1. A method of estimating a polar component of a solvation energy of a molecule, the molecule being partially embedded in a membrane and partially embedded in a solution, the method comprising: for each atom of the molecule, using an analytical function of atomic position relative to the midplane of said membrane in a region of the membrane where the molecule is embedded in the membrane to estimate a first contribution to a polar component of a solvation energy of the atom made by the atom itself, by the membrane and the other atoms of the molecule that are located inside the membrane; for each atom of the molecule, determining a second contribution to the polar component of the solvation energy of the atom made by other atoms of the molecule that are located at least partially outside the membrane; and for each atom of the molecule, combining the first and second contributions to determine the polar component of the solvation energy of the atom; and using the atomic polar solvation energies of all atoms of the molecule to determine at least in part the polar solvation energy of the molecule; and displaying one or more results of said polar solvation energy determination.