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Decisive role of water and protein dynamics in residence time of p38α MAP kinase inhibitors
Target residence time plays a crucial role in the pharmacological activity of small molecule inhibitors. Little is known, however, about the underlying causes of inhibitor residence time at the molecular level, which complicates drug optimization processes. Here, we employ all-atom molecular dynamic...
Autores principales: | Pantsar, Tatu, Kaiser, Philipp D., Kudolo, Mark, Forster, Michael, Rothbauer, Ulrich, Laufer, Stefan A. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8799644/ https://www.ncbi.nlm.nih.gov/pubmed/35091547 http://dx.doi.org/10.1038/s41467-022-28164-4 |
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