Efficient inference of protein structural ensembles
Biological Physics
2014-08-04 v1 Biomolecules
Abstract
It is becoming clear that traditional, single-structure models of proteins are insufficient for understanding their biological function. Here, we outline one method for inferring, from experiments, not only the most common structure a protein adopts (native state), but the entire ensemble of conformations the system can adopt. Such ensemble mod- els are necessary to understand intrinsically disordered proteins, enzyme catalysis, and signaling. We suggest that the most difficult aspect of generating such a model will be finding a small set of configurations to accurately model structural heterogeneity and present one way to overcome this challenge.
Cite
@article{arxiv.1408.0255,
title = {Efficient inference of protein structural ensembles},
author = {Thomas J. Lane and Christian R. Schwantes and Kyle A. Beauchamp and Vijay S. Pande},
journal= {arXiv preprint arXiv:1408.0255},
year = {2014}
}