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

Internet

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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