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Energy Landscape and Global Optimization for a Frustrated Model Protein

Oakley, Mark T. and Wales, David J. and Johnston, Roy L. (2011) Energy Landscape and Global Optimization for a Frustrated Model Protein. The Journal of Physical Chemistry B, 115 (39). pp. 11525-11529. ISSN 1520-6106 (In Press)

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URL of Published Version: http://dx.doi.org/10.1021/jp207246m

Identification Number/DOI: doi:10.1021/jp207246m

The three-color (BLN) 69-residue model protein was designed to exhibit frustrated folding. We investigate the energy landscape of this protein using disconnectivity graphs and compare it to a Go model, which is designed to reduce the frustration by removing all non-native attractive interactions. Finding the global minimum on a frustrated energy landscape is a good test of global optimization techniques, and we present calculations evaluating the performance of basin-hopping and genetic algorithms for this system.Comparisons are made with the widely studied 46-residue BLN protein.We show that the energy landscape of the 69-residue BLN protein contains several deep funnels, each of which corresponds to a different β-barrel structure.

Type of Work:Article
Date:26 August 2011 (Publication)
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:School of Chemistry
Subjects:Q Science (General)
Institution:University of Birmingham
Copyright Holders:American Chemical Society
ID Code:1038
Refereed:YES
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