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Role of water and steric constraints in the kinetics of cavity–ligand unbinding
A key factor influencing a drug’s efficacy is its residence time in the binding pocket of the host protein. Using atomistic computer simulation to predict this residence time and the associated dissociation process is a desirable but extremely difficult task due to the long timescales involved. This...
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| Veröffentlicht in: | Proc Natl Acad Sci U S A |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
National Academy of Sciences
2015
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4593114/ https://ncbi.nlm.nih.gov/pubmed/26371312 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1516652112 |
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