Method for determining three-dimensional structures of dynamic molecules
US10482997B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Sep 3, 2008 |
| Grant date | Nov 19, 2019 |
| Priority date | — |
| Expiry date | Mar 8, 2031 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C10/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
The present invention relates to a method for determining three-dimensional structures of molecules, particularly, but not exclusively, dynamic organic molecules of biological interest such as peptides, carbohydrates, proteins and drug molecules. A first aspect of the present invention provides a method for generating data representing an ensemble of three-dimensional structures of a molecule, the molecule comprising first and second atoms linked by at least one bond, said bond having an associated angle, and the angle varying to generate a plurality of three-dimensional structures of said molecule, the method comprising: receiving data representing said molecule, said data comprising data indicating variability of said angle; and generating an ensemble of structures such that the angle has an associated value selected based upon said variability. A second aspect of the present invention provides a computer implemented method for simulating the variability of the three-dimensional structure of a molecule.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.