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Perspective: Structural fluctuation of protein and Anfinsen's thermodynamic hypothesis.

Author
Abstract
:

The thermodynamics hypothesis, casually referred to as "Anfinsen's dogma," is described theoretically in terms of a concept of the structural fluctuation of protein or the first moment (average structure) and the second moment (variance and covariance) of the structural distribution. The new theoretical concept views the unfolding and refolding processes of protein as a shift of the structural distribution induced by a thermodynamic perturbation, with the variance-covariance matrix varying. Based on the theoretical concept, a method to characterize the mechanism of folding (or unfolding) is proposed. The transition state, if any, between two stable states is interpreted as a gap in the distribution, which is created due to an extensive reorganization of hydrogen bonds among back-bone atoms of protein and with water molecules in the course of conformational change. Further perspective to applying the theory to the computer-aided drug design, and to the material science, is briefly discussed.

Year of Publication
:
2018
Journal
:
The Journal of chemical physics
Volume
:
148
Issue
:
2
Number of Pages
:
020901
Date Published
:
2018
ISSN Number
:
0021-9606
URL
:
https://dx.doi.org/10.1063/1.5013104
DOI
:
10.1063/1.5013104
Short Title
:
J Chem Phys
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