2014/08/01 by Lane, Thomas J., Schwantes, Christian R., Beauchamp, Kyle A. +1
#Biological Physics (physics.bio-ph) #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Physical sciences
paper · doi:10.48550/arxiv.1408.0255
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.