Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 115, Issue 39, Pages 11525-11529Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp207246m
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Funding
- Engineering and Physical Sciences Research Council, U.K (EPSRC) [EP/I001352/1]
- University of Birmingham [HEFCE SRIF-3]
- Engineering and Physical Sciences Research Council [EP/I001352/1] Funding Source: researchfish
- EPSRC [EP/I001352/1] Funding Source: UKRI
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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 G (o) over bar 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 beta-barrel structure.
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