Energy Landscape and Global Optimization for a Frustrated Model Protein

Mark Oakley, DJ Wales, Roy Johnston

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)
140 Downloads (Pure)


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.
Original languageEnglish
Pages (from-to)11525-11529
Number of pages5
JournalThe Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
Issue number39
Publication statusPublished - 1 Oct 2011


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