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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...
| Autores principales: | , , , |
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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/PMC8964751/ https://www.ncbi.nlm.nih.gov/pubmed/35351887 http://dx.doi.org/10.1038/s41467-022-29331-3 |