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Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

Molecular dynamics (MD) simulation is widely used to complement ensemble-averaged experiments of intrinsically disordered proteins (IDPs). However, MD often suffers from limitations of inaccuracy. Here, we show that enhancing the sampling using Hamiltonian replica-exchange MD (HREMD) led to unbiased...

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Detalles Bibliográficos
Autores principales:	Shrestha, Utsab R., Smith, Jeremy C., Petridis, Loukas
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7902620/ https://www.ncbi.nlm.nih.gov/pubmed/33623120 http://dx.doi.org/10.1038/s42003-021-01759-1

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