Author
Keywords
Abstract

The kinetics of biomolecular isomerization processes, such as protein folding, is governed by a free-energy surface of high dimensionality and complexity. As an alternative to projections into one or two dimensions, the free-energy surface can be mapped into a weighted network where nodes and links are configurations and direct transitions among them, respectively. In this work, the free-energy basins and barriers of the alanine dipeptide are determined quantitatively using an algorithm to partition the network into clusters (i.e., states) according to the equilibrium transitions sampled by molecular dynamics. The network-based approach allows for the analysis of the thermodynamics and kinetics of biomolecule isomerization without reliance on arbitrarily chosen order parameters. Moreover, it is shown on low-dimensional models, which can be treated analytically, as well as for the alanine dipeptide, that the broad-tailed weight distribution observed in their networks originates from free-energy basins with mainly enthalpic character.

Year of Publication
2007
Journal
Proceedings of the National Academy of Sciences of the United States of America
Volume
104
Issue
6
Number of Pages
1817-1822
Date Published
2007 Feb 6
Type of Article
Research Article
ISSN Number
0027-8424
DOI
10.1073/pnas.0608099104
Alternate Journal
Proc. Natl. Acad. Sci. U.S.A.
PMCID
PMC1794291
PMID
17267610
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