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Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach
Efficient prediction and ranking of small molecule binders by their kinetic (k(on) and k(off)) and thermodynamic (∆tt) properties can be a valuable metric for drug lead optimization, as these quantities are often indicators of in vivo efficacy. We have previously described a hybrid molecular dynamic...
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| Vydáno v: | J Phys Chem Lett |
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| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6443090/ https://ncbi.nlm.nih.gov/pubmed/30070844 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.8b02047 |
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