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arXiv · 1408.0255

Efficient inference of protein structural ensembles

Thomas J. Lane·Christian R. Schwantes·Kyle A. Beauchamp·Vijay S. Pande
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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.

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BibTeXRIS

Thomas J. Lane, Christian R. Schwantes, Kyle A. Beauchamp, Vijay S. Pande. 2014-08-01. Efficient inference of protein structural ensembles. https://arxiv.org/abs/1408.0255

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