United States Patent
US Patent 7158891: Method and system to build optimal models of…
US 7158891 · granted 2007-01-02
| Patent Number | 7158891 |
|---|---|
| Title | Method and system to build optimal models of 3-dimensional molecular structures |
| Filed | 2002-03-28 |
| Granted | 2007-01-02 |
| Inventor(s) | Namasivayam Gautham, Krishnan Vengadesan |
| Assignee | Council of Scientific and Industrial Research CSIR |
| CPC Classification | G16C20/50, G16B15/00, G16C20/00 |
| Number of Claims | 1 |
Claims Summary
1. A method for modeling the three dimensional structure of a molecule by determining the lowest value of conformational potential energy of a molecule by using an algorithm to define the lowest value of the conformational potential energy as the best conformation representing the three dimensional structure of the molecule, said algorithm comprising the steps of:
a) representing the molecule in terms of coordinates defined by torsion angles of the atoms comprising the molecule;
Inventors
Assignee
Council of Scientific and Industrial Research CSIR