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research article

Complex network analysis of free-energy landscapes

Gfeller, D.
•
De Los Rios, P.  
•
Caflisch, A.
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2007
Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS)

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 dipepticle 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 bionnolecule 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 dipepticle, that the broad-tailed weight distribution observed in their networks originates from freeenergy basins with mainly enthalpic character.

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Type
research article
DOI
10.1073/pnas.0608099104
Web of Science ID

WOS:000244127900018

Author(s)
Gfeller, D.
De Los Rios, P.  
Caflisch, A.
Rao, F.
Date Issued

2007

Publisher

National Academy of Sciences

Published in
Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS)
Volume

104

Start page

1817

End page

1822

Subjects

Protein

•

Transition

•

Dynamics

•

Surfaces

•

Liquids

•

Systems

•

Models

•

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Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
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Available on Infoscience
March 17, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/48235
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