http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-115116537-B
Outgoing Links
| Predicate | Object |
|---|---|
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C10-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B5-20 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B5-00 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06K9-62 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B5-20 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C10-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B5-00 |
| filingDate | 2022-08-29-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| grantDate | 2022-12-06-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationDate | 2022-12-06-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | CN-115116537-B |
| titleOfInvention | Computational method and system for multi-transition pathways of functional dynamics of biomolecules |
| abstract | The present invention proposes a calculation method and system for multiple transformation paths of biomolecular functional dynamics. The method includes: determining the initial state structure and the target state structure, and obtaining M from the initial state structure under implied water conditions. an initial structure; one or more rounds of sampling; construct M transition paths based on the simulated trajectories in each round of sampling, cluster the M transition paths and select representative transition paths in each class to obtain N different Representative transition paths; taking the N representative transition paths under implied water conditions as a reference, the N transition paths under apparent water cut conditions are reconstructed using a preset algorithm. The solution of the present invention innovatively adopts the molecular dynamics simulation of implicit water, which can greatly reduce the calculation amount and improve the path search efficiency. Based on the multiple transformation paths of implied water, the transformation path of apparent water is reconstructed and optimized, and finally the transformation mechanism of the functional dynamics of target biomolecules is obtained. |
| priorityDate | 2022-08-29-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 54.