SODA '97 Proceedings of the eighth annual ACM-SIAM symposium on Discrete algorithms
A complete and effective move set for simplified protein folding
RECOMB '03 Proceedings of the seventh annual international conference on Research in computational molecular biology
Protein folding in the HP model on grid lattices with diagonals
Discrete Applied Mathematics
Stochastic protein folding simulation in the d-dimensional HP-model
BIRD'07 Proceedings of the 1st international conference on Bioinformatics research and development
AI'06 Proceedings of the 19th Australian joint conference on Artificial Intelligence: advances in Artificial Intelligence
A memetic approach to protein structure prediction in triangular lattices
ICONIP'11 Proceedings of the 18th international conference on Neural Information Processing - Volume Part I
"Pull Moves” for Rectangular Lattice Polymer Models Are Not Fully Reversible
IEEE/ACM Transactions on Computational Biology and Bioinformatics (TCBB)
A new genetic algorithm for simplified protein structure prediction
AI'12 Proceedings of the 25th Australasian joint conference on Advances in Artificial Intelligence
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The HP model is one of the most popular discretized models for the protein folding problem, i.e., for computationally predicting the three-dimensional structure of a protein from its amino acid sequence. This model considers the interactions between hydrophobic amino acids to be the driving force in the folding process. Thus, it distinguishes between polar and hydrophobic amino acids only and asks for an embedding of the amino acid sequence into a rectangular grid lattice which maximizes the number of neighboring pairs (contacts) of hydrophobic amino acids in the lattice.In this paper, we consider an HP-like model which uses a more appropriate grid structure, namely the 2D triangular grid and the face-centered cubic lattice in 3D. We consider a local-search approach for finding an optimal embedding. For defining the local-search neighborhood, we design a move set, the so-called pull moves, and prove its reversibility and completeness. We then use these moves for a tabu search algorithm which is experimentally shown to lead into optimum energy configurations and improve the current best results for several sequences in 2D and 3D.