MESMER: minimal ensemble solutions to multiple experimental restraints.

ABSTRACT:

Motivation

Macromolecular structures and interactions are intrinsically heterogeneous, temporally adopting a range of configurations that can confound the analysis of data from bulk experiments. To obtain quantitative insights into heterogeneous systems, an ensemble-based approach can be employed, in which predicted data computed from a collection of models is compared to the observed experimental results. By simultaneously fitting orthogonal structural data (e.g. small-angle X-ray scattering, nuclear magnetic resonance residual dipolar couplings, dipolar electron-electron resonance spectra), the range and population of accessible macromolecule structures can be probed.

Results

We have developed MESMER, software that enables the user to identify ensembles that can recapitula

SUBMITTER: Ihms EC 

PROVIDER: S-EPMC4542774 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature