Method for introducing conjugated caps onto molecular fragments and systems and methods for using the same to determine inter-molecular interaction energies
US7729867B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Apr 16, 2004 |
| Grant date | Jun 1, 2010 |
| Priority date | — |
| Expiry date | Jul 31, 2026 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B15/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method of introducing conjugated caps onto molecular fragments is described. A first molecule may be decomposed or cut into molecular fragments. Molecular caps may then be introduced in the form of conjugated caps onto the molecular fragments at the decomposition points to form molecular portions. The interaction energy between the molecular portion and a second molecule can then be calculated. This scheme, termed molecular fractionation with conjugated caps, makes it possible and practical to carry out full quantum mechanical (ab initio) calculation of intermolecular interaction energies involving molecules, such as proteins or other biological molecules.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.