Neural relational inference to learn long-range allosteric interactions in proteins from molecular dynamics simulations

Protein allostery is a biological process facilitated by spatially long-range intra-protein communication, whereby ligand binding or amino acid change at a distant site affects the active site remotely. Molecular dynamics (MD) simulation provides a powerful computational approach to probe the allost...

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Detalles Bibliográficos
Autores principales: Zhu, Jingxuan, Wang, Juexin, Han, Weiwei, Xu, Dong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8964751/
https://www.ncbi.nlm.nih.gov/pubmed/35351887
http://dx.doi.org/10.1038/s41467-022-29331-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8964751/
https://www.ncbi.nlm.nih.gov/pubmed/35351887
http://dx.doi.org/10.1038/s41467-022-29331-3

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