Ensemblator v3: Robust atom-level comparative analyses and classification of protein structure ensembles.

ABSTRACT: Ensembles of protein structures are increasingly used to represent the conformational variation of a protein as determined by experiment and/or by molecular simulations, as well as uncertainties that may be associated with structure determinations or predictions. Making the best use of such information requires the ability to quantitatively compare entire ensembles. For this reason, we recently introduced the Ensemblator (Clark et al., Protein Sci 2015; 24:1528), a novel approach to compare user-defined groups of models, in residue level detail. Here we describe Ensemblator v3, an open-source program that employs the same basic ensemble comparison strategy but includes major advances that make it more robust, powerful, and user-friendly. Ensemblator v3 carries out multiple sequence alignme

SUBMITTER: Brereton AE 

PROVIDER: S-EPMC5734391 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature