http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-2018373846-A1
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_1c8cbbf2290b3f3a9988da29598baa2c |
| classificationCPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06F19-701 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C10-00 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06F17-18 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06F19-706 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-30 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06F19-704 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F19-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F17-18 |
| filingDate | 2018-06-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_ab88944f7b054a9830721d73ec6c87cf http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_e598240d6d5b40151db3c78f43c1baa7 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_0c6782f31d476da12cac5e8141402648 |
| publicationDate | 2018-12-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | US-2018373846-A1 |
| titleOfInvention | Methods and systems for organic solute sampling of aqueous and heterogeneous environments |
| abstract | Provided are computer implemented methods for organic solute sampling in aqueous and heterogeneous environments using oscillating chemical potentials in Grand Canonical Monte Carlo simulations. The methods involve GCMC of both the solutes and water, with the excess chemical potential (μ ex ) of both the solute and the water oscillated to attain their target concentrations in the simulation system. In some example methods, the μ ex of the water and solutes over the GCMC iterations are varied to improve solute exchange probabilities and the spatial distributions of the solutes and molecular dynamics (MD) simulations may be performed in addition to GCMC to improve sampling of spatial distributions. These methods may be used to determine the hydration free energy (HFE) of the individual or multiple solutes when targeting in aqueous solutions. Also included are methods of driving solute sampling in and around macromolecules, including proteins, in aqueous environments. |
| priorityDate | 2014-01-29-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 165.