| Predicate |
Object |
| assignee |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_9e15ba657bf7f08d2fe3d1de171d0429
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_c1a8aa6c36ebddecf50f3e359253ad8d
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_42f3c3baa2af8b07c8d01132da5a35a7
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_efdfb57a35b7a5a42d687cf0ed8756d1 |
| classificationCPCAdditional |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C10-00 |
| classificationCPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-30 |
| classificationIPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F19-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06G7-58
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06G7-48
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F17-10 |
| filingDate |
2004-06-09-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_c6ab60963cfdca846e7e5bc47a2c60e7
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_50cd6073f1699f045d2cc403afe3fafe
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_4254f85d1ba5583e5175431bc0fc09c1 |
| publicationDate |
2005-01-06-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber |
WO-2005001743-A1 |
| titleOfInvention |
Fast assignment of partial atomic charges |
| abstract |
The present invention addresses the need for a fast, accurate and broadly applicable method of computing accurate partial atomic charges in the context of molecular calculations. The method uses the electronegativity equalization approach and is parameterized to reproduce ab initio molecular electrostatic potentials. It uses a new algorithm to ensure correct treatment of molecules having multiple resonance forms that contribute significantly to the electronic structure. The method will be useful in a variety of computational chemistry applications, including structure-based drug design, and the algorithm for identifying alternate resonance forms of molecules has additional applications in molecular modeling and chemical informatics. |
| priorityDate |
2003-06-11-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type |
http://data.epo.org/linked-data/def/patent/Publication |