http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-111161810-B
Outgoing Links
| Predicate | Object |
|---|---|
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C20-50 |
| filingDate | 2019-12-31-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| grantDate | 2022-03-22-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationDate | 2022-03-22-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | CN-111161810-B |
| titleOfInvention | Free energy perturbation method based on constraint probability distribution function optimization |
| abstract | The invention provides a free energy perturbation method based on constraint probability distribution function optimization, which comprises the following steps: building free energy calculation molecular simulation windows according to thermodynamic cycle, automatically adding constraint, performing molecular dynamics simulation on each window, counting to obtain potential energy difference between adjacent windows, counting to obtain probability distribution of the potential energy difference in the step of adding constraint, fitting the probability distribution of the constraint probability distribution function in the process of adding constraint, regenerating the potential energy difference according to the fitted probability distribution, and finally counting to obtain the drug-target absolute binding free energy. The free energy perturbation method provided by the invention can be used for automatically obtaining the compound topology file required by adding constraint, and the constraint probability distribution function is used for fitting the probability distribution in the experiment, so that the free energy change free value in the constraint window obtained by FEP is more accurate, the window number of the constraint step is greatly reduced on the premise of ensuring the calculation accuracy, the calculation amount is reduced, and the calculation efficiency is improved. |
| priorityDate | 2019-12-31-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 24.