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Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble Analysis

submitted on 27.08.2020, 20:54 and posted on 28.08.2020, 09:09 by Tod D. Romo, Alan Grossfield, Andrea Markelz
Testing the premise of evolutionarily optimized protein dynamics has remained an experimental challenge. Most measurements fail to isolate specific structural motions. Our simulations show that the structural variation of a single protein in time results in variation in the vibrations leading to the observed broad and featureless optical absorption. However, when the thermal population of a protein’s configurations are considered, vibrations with functional displacements are concentrated in specific frequency bands. These emergent dynamics are apparent in anisotropic optical absorbance, indicating an experimental avenue for measuring these motions and their impact on biological function.


U.S. Department of Energy (DE-SC0016317)

National Science Foundation (MCB 1616529)


Email Address of Submitting Author


University at Buffalo, SUNY



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest

Version Notes

This is version submitted for publication