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Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice

BACKGROUND: Protein structure prediction is an important but unsolved problem in biological science. Predicted structures vary much with energy functions and structure-mapping spaces. In our simplified ab initio protein structure prediction methods, we use hydrophobic-polar (HP) energy model for str...

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Autores principales: Rashid, Mahmood A, Newton, MA Hakim, Hoque, Md Tamjidul, Shatabda, Swakkhar, Pham, Duc Nghia, Sattar, Abdul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3549848/
https://www.ncbi.nlm.nih.gov/pubmed/23368706
http://dx.doi.org/10.1186/1471-2105-14-S2-S16
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author Rashid, Mahmood A
Newton, MA Hakim
Hoque, Md Tamjidul
Shatabda, Swakkhar
Pham, Duc Nghia
Sattar, Abdul
author_facet Rashid, Mahmood A
Newton, MA Hakim
Hoque, Md Tamjidul
Shatabda, Swakkhar
Pham, Duc Nghia
Sattar, Abdul
author_sort Rashid, Mahmood A
collection PubMed
description BACKGROUND: Protein structure prediction is an important but unsolved problem in biological science. Predicted structures vary much with energy functions and structure-mapping spaces. In our simplified ab initio protein structure prediction methods, we use hydrophobic-polar (HP) energy model for structure evaluation, and 3-dimensional face-centred-cubic lattice for structure mapping. For HP energy model, developing a compact hydrophobic-core (H-core) is essential for the progress of the search. The H-core helps find a stable structure with the lowest possible free energy. RESULTS: In order to build H-cores, we present a new Spiral Search algorithm based on tabu-guided local search. Our algorithm uses a novel H-core directed guidance heuristic that squeezes the structure around a dynamic hydrophobic-core centre. We applied random walks to break premature H-cores and thus to avoid early convergence. We also used a novel relay-restart technique to handle stagnation. CONCLUSIONS: We have tested our algorithms on a set of benchmark protein sequences. The experimental results show that our spiral search algorithm outperforms the state-of-the-art local search algorithms for simplified protein structure prediction. We also experimentally show the effectiveness of the relay-restart.
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spelling pubmed-35498482013-01-23 Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice Rashid, Mahmood A Newton, MA Hakim Hoque, Md Tamjidul Shatabda, Swakkhar Pham, Duc Nghia Sattar, Abdul BMC Bioinformatics Proceedings BACKGROUND: Protein structure prediction is an important but unsolved problem in biological science. Predicted structures vary much with energy functions and structure-mapping spaces. In our simplified ab initio protein structure prediction methods, we use hydrophobic-polar (HP) energy model for structure evaluation, and 3-dimensional face-centred-cubic lattice for structure mapping. For HP energy model, developing a compact hydrophobic-core (H-core) is essential for the progress of the search. The H-core helps find a stable structure with the lowest possible free energy. RESULTS: In order to build H-cores, we present a new Spiral Search algorithm based on tabu-guided local search. Our algorithm uses a novel H-core directed guidance heuristic that squeezes the structure around a dynamic hydrophobic-core centre. We applied random walks to break premature H-cores and thus to avoid early convergence. We also used a novel relay-restart technique to handle stagnation. CONCLUSIONS: We have tested our algorithms on a set of benchmark protein sequences. The experimental results show that our spiral search algorithm outperforms the state-of-the-art local search algorithms for simplified protein structure prediction. We also experimentally show the effectiveness of the relay-restart. BioMed Central 2013-01-21 /pmc/articles/PMC3549848/ /pubmed/23368706 http://dx.doi.org/10.1186/1471-2105-14-S2-S16 Text en Copyright ©2013 Rashid et al.; licensee BioMed Central Ltd. http://creativecommons.org/licenses/by/2.0 This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Proceedings
Rashid, Mahmood A
Newton, MA Hakim
Hoque, Md Tamjidul
Shatabda, Swakkhar
Pham, Duc Nghia
Sattar, Abdul
Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice
title Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice
title_full Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice
title_fullStr Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice
title_full_unstemmed Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice
title_short Spiral search: a hydrophobic-core directed local search for simplified PSP on 3D FCC lattice
title_sort spiral search: a hydrophobic-core directed local search for simplified psp on 3d fcc lattice
topic Proceedings
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3549848/
https://www.ncbi.nlm.nih.gov/pubmed/23368706
http://dx.doi.org/10.1186/1471-2105-14-S2-S16
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