Method for affinity scoring of peptide/protein complexes
US8538706B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Oct 11, 2011 |
| Grant date | Sep 17, 2013 |
| Priority date | — |
| Expiry date | Oct 11, 2031 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B20/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
The present invention is related to a quantitative structure-based affinity scoring method for peptide/protein complexes. More specifically, the present invention comprises a method that operates on the basis of a highly specific force field function (e.g. CHARMM) that is applied to all-atom structural representations of peptide/receptor complexes. Peptide side-chain contributions to total affinity are scored after detailed rotameric sampling followed by controlled energy refinement. The method of the invention further comprises a de novo approach to estimate dehydration energies from the simulation of individual amino acids in a solvent box filled with explicit water molecules and applying the same force field function as used to evaluate peptide/receptor complex interactions.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.