Methods, systems, and computer program products for computational analysis and design of amphiphilic polymers
US7590517B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | May 28, 2003 |
| Grant date | Sep 15, 2009 |
| Priority date | — |
| Expiry date | Aug 7, 2023 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C60/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Methods, systems, and computer program products for computational polymer processing including, without limitation, computational amphiphilic polymer design, conformational energy minimization, generation and refinement of torsional parameters for sub-units of potential polymers, generation of modified force field parameters, and prediction of conformational information for potential polymers. A target polymer backbone or portion thereof is identified. Small model compounds that have structural connectivities that are similar to structural connectivities of the target polymer backbone or portion thereof, are identified, whereby the combination of the small model compounds serve as a model of the target polymer or portion thereof. Gradient-corrected density functional theory (“DFT”) torsional potentials are calculated for the small model compounds, wherein energies are calculated at unconstrained and constrained geometries of the selected small model compounds. New torsional parameters are then obtained from the DFT torsional potentials. The new torsional parameters are combined with other terms to form a modified (or new) force field for the target polymer backbone or portion there…
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.