System for molecular packing calculations
US10832794B2 · kind B2 · utility
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9Claims
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Key dates
| Filing date | Sep 22, 2011 |
| Grant date | Nov 10, 2020 |
| Priority date | — |
| Expiry date | Sep 29, 2034 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG01N2500/00
- WIPO fieldMeasurement
- WIPO sectorInstruments
Abstract
The invention provides a computer implemented method of quantifying the quality of packing for a residue comprising one or more residue atoms in a first protein in a first conformation, the method comprising: (a) calculating one or more close contact potentials based on a distance between the one or more residue atoms and one or more environment atoms, (b) calculating a contact area of the one or more residue atoms that is exposed to the one or more environment atoms and (c) calculating a close contact surface density (CCSD) by dividing the sum of the one or more close contact potentials by the contact area.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.