Modelling dynamics in protein crystal structures by ensemble refinement

Modelling dynamics in protein crystal structures by ensemble refinement

Single-structure models derived from X-ray data do not adequately account for the inherent, functionally important dynamics of protein molecules. We generated ensembles of structures by time-averaged refinement, where local molecular vibrations were sampled by molecular-dynamics (MD) simulation whil...

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Bibliographic Details
Main Authors: B Tom Burnley, Pavel V Afonine, Paul D Adams, Piet Gros
Format: Article
Language:English
Published: eLife Sciences Publications Ltd 2012-12-01
Series:eLife
Subjects:
protein
crystallography
structure
function
dynamics
Online Access:https://elifesciences.org/articles/00311

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