G - Physics – 06 – G
Patent
G - Physics
06
G
G06G 7/48 (2006.01) C07B 61/00 (2006.01) G06F 17/50 (2006.01)
Patent
CA 2487454
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. The predicted conformational information is then used to select one or more of the target polymer backbones as candidate amphiphilic polymer backbones for synthesis.
L'invention concerne des procédés, des systèmes et des progiciels de traitement computationnel de polymères comprenant notamment la conception computationnelle de polymères amphiphiles, la minimisation énergétique conformationnelle, la génération et l'affinage de paramètres de torsion pour les sous-unités de polymères potentiels, la génération de paramètres modifiés du champ de forces et la prédiction d'informations conformationnelles pour des polymères potentiels. Ces informations conformationnelles prédites permettent ensuite de sélectionner un ou plusieurs squelettes polymères cibles comme squelettes polymères amphiphiles candidats à une synthèse.
Chen Bin
Degrado William F.
Doerksen Robert J.
Klein Michael L.
Mbm Intellectual Property Law Llp
The Trustees Of The University Of Pennsylvania
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