Učitavanje...
Encounter complexes and hidden poses of kinase-inhibitor binding on the free-energy landscape
Modern drug discovery increasingly focuses on the drug-target binding kinetics which depend on drug (un)binding pathways. The conventional molecular dynamics simulation can observe only a few binding events even using the fastest supercomputer. Here, we develop 2D gREST/REUS simulation with enhanced...
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| Izdano u: | Proc Natl Acad Sci U S A |
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| Glavni autori: | , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
National Academy of Sciences
2019
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6744929/ https://ncbi.nlm.nih.gov/pubmed/31451651 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1904707116 |
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