http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-114595598-A
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_13da9ccd5a08e36c49b34a872c6743d8 |
| classificationCPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06F2119-14 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06F30-23 |
| classificationIPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F119-14 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F30-23 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C20-50 |
| filingDate | 2020-12-07-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_d32bf8e45af0bc514e117fd5ddf46078 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_ee6295d1f4e2491b5283c5cc6e61001c http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_67ba467abc1b84148ed64b0e46475ba7 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_f671179241c7861f89631c5cba62f743 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_1ddfba901c7f7499dc04f7a9308e8513 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_a12873bab753a0e77b0f6b991a6ce5c2 |
| publicationDate | 2022-06-07-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | CN-114595598-A |
| titleOfInvention | A Molecular Simulation Method Based on Finite Element Representation |
| abstract | The invention relates to a molecular simulation method based on finite element representation, comprising the following steps: obtaining spatial point cloud data of biological macromolecules to perform surface triangulation, and generating finite elements; The geometric center is used as the position of the charge to be fitted; the electric charge at the center of the finite element surface is obtained by fitting the electrostatic potential around the finite element macromolecules, and the electrostatic potential around the generated macromolecular protein; The van der Waals parameters at the center of the finite element surface are obtained by fitting to simulate the original van der Waals potential around the protein. The invention can select appropriate finite element grids for different systems to perform triangular grid representation of biological macromolecules, and then perform electrostatic van der Waals parameter fitting on the surface of the relevant grids, so as to truly realize coarse particles with adjustable scales of biological macromolecules. description. Its dynamic simulation process is suitable for simulation at the mesoscopic scale. |
| priorityDate | 2020-12-07-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
| Predicate | Subject |
|---|---|
| isDiscussedBy | http://rdf.ncbi.nlm.nih.gov/pubchem/compound/CID69696 http://rdf.ncbi.nlm.nih.gov/pubchem/gene/GID105372315 http://rdf.ncbi.nlm.nih.gov/pubchem/substance/SID424429364 |
Total number of triples: 23.