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Exploring the structural origins of cryptic sites on proteins

Molecular dynamics (MD) simulations of proteins reveal the existence of many transient surface pockets; however, the factors determining what small subset of these represent druggable or functionally relevant ligand binding sites, called “cryptic sites,” are not understood. Here, we examine multiple...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Beglov, Dmitri, Hall, David R., Wakefield, Amanda E., Luo, Lingqi, Allen, Karen N., Kozakov, Dima, Whitty, Adrian, Vajda, Sandor
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5899430/
https://ncbi.nlm.nih.gov/pubmed/29581267
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1711490115
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