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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Detalles Bibliográficos
Autores principales: Re, Suyong, Oshima, Hiraku, Kasahara, Kento, Kamiya, Motoshi, Sugita, Yuji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: National Academy of Sciences 2019
Materias:
Biological Sciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6744929/
https://www.ncbi.nlm.nih.gov/pubmed/31451651
http://dx.doi.org/10.1073/pnas.1904707116

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6744929/
https://www.ncbi.nlm.nih.gov/pubmed/31451651
http://dx.doi.org/10.1073/pnas.1904707116

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