Method and apparatus for estimating solvation energies of membrane bound molecules
US7107156B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Jul 23, 2002 |
| Grant date | Sep 12, 2006 |
| Priority date | — |
| Expiry date | Apr 30, 2023 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/30
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
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.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.