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

Shrestha et al. show that enhancing the sampling using Hamiltonian replica exchange molecular simulation (HREMD) leads to accurate unbiased ensembles of intrinsically disordered proteins. They find that standard molecular simulation cannot reproduce small-angle scattering data as well as HREMD, high...

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Bibliographic Details
Main Authors: Utsab R. Shrestha, Jeremy C. Smith, Loukas Petridis
Format: Article
Language:English
Published: Nature Publishing Group 2021-02-01
Series:Communications Biology
Online Access:https://doi.org/10.1038/s42003-021-01759-1