Binding selectivity of inhibitors toward the first over the second bromodomain of BRD4: theoretical insights from free energy calculations and multiple short molecular dynamics simulations

Bromodomain-containing protein 4 (BRD4) plays an important role in mediating gene transcription involved in cancers and non-cancer diseases such as acute heart failure and inflammatory diseases. In this work, multiple short molecular dynamics (MSMD) simulations are integrated with a molecular mechan...

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Detalles Bibliográficos
Autores principales: Wang, Yan, Wu, Shiliang, Wang, Lifei, Yang, Zhiyong, Zhao, Juan, Zhang, Lulu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693360/
https://www.ncbi.nlm.nih.gov/pubmed/35423696
http://dx.doi.org/10.1039/d0ra09469b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693360/
https://www.ncbi.nlm.nih.gov/pubmed/35423696
http://dx.doi.org/10.1039/d0ra09469b

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