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Structural Heterogeneity and Dynamics of the Unfolded Ensemble
Author(s) -
Echeverria Ignacia,
Papoian Garegin A.
Publication year - 2014
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.201400030
Subject(s) - intrinsically disordered proteins , energy landscape , chemistry , molecular dynamics , statistical physics , nanotechnology , selection (genetic algorithm) , computer science , artificial intelligence , computational chemistry , physics , materials science , biochemistry
Abstract Significant efforts have been devoted to understanding the structural and physicochemical properties of unfolded and intrinsically disordered proteins. Combining experimental measurements with molecular simulations and polymer theory calculations has emerged as a powerful route to accurately characterize the rapidly interchanging conformations of the unfolded ensemble. We review a selection of recent works on the dynamics of unfolded and intrinsically disordered proteins, focusing primarily on computer simulation and theoretical approaches. We use the energy landscapes paradigm to highlight various computational techniques and to outline several directions for future research. One major, immediate challenge is to gain deeper insights into the nature of the energy barriers that determine the roughness of the energy landscape of unfolded proteins. A second important challenge is to better characterize and understand the functional role of partial ordering, or alternatively, disorder‐to‐disorder transitions, between various phases of the unfolded state.