Method and apparatus for estimating solvation energies of membrane bound molecules
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United States of America Patent
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Sep 12, 2006
Grant Date -
Feb 13, 2003
app pub date -
Jul 23, 2002
filing date -
Jul 23, 2001
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Abstract
The disclosure relates to a method of estimating the polar component of the solvation energy for a molecule embedded in different media. In one embodiment, the molecule is partially embedded in a membrane. For an atom of the molecule, the polar component of the atom's solvation energy is represented as a combination of at least a self-energy term and a screening-effect term. The self-energy term represents the contribution to the atom's polar component made by the membrane and the molecule's other atoms located inside the membrane. The screening-effect term represents the typically negative contribution to the atom's polar component made by the molecule's other atoms located outside the membrane. An analytical function is used to calculate the self-energy term.
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