Potential energy surface scanning method and system for molecular conformation space analysis
US11894108B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Mar 6, 2020 |
| Grant date | Feb 6, 2024 |
| Priority date | — |
| Expiry date | Jul 18, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/40
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A potential energy surface scanning method and system for the analysis of molecular conformational space includes: judge whether the molecule has adjacent dihedral angles. If there are adjacent dihedral angles, judge whether the adjacent dihedral angles are coupled by QM calculations. If they are judged not to be coupled, then perform one-dimensional potential energy scanning. If judged to be coupled, then perform MM coupling judgment. If the MM calculations determine that the adjacent dihedral angles are not coupled, a one-dimensional potential energy surface scan is performed. If the MM calculation judges that the adjacent dihedral angles are coupled, calculate the coverage of the extreme points on the two-dimensional potential energy surface by the combination of extreme points obtained by scanning the individual one-dimensional potential energy surfaces of the two dihedral angles according to the MM scanning result. If the coverage is good, then perform one-dimensional potential energy surface scanning.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.