Computational investigations of folded self-avoiding walks related to protein folding

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• 作者：Jacques M. Bahi ; Christophe Guyeux ; Kamel Mazouzi ; Laurent Philippe
• 关键词：Self avoiding walks ; Protein folding ; Protein structure prediction
• 刊名：Computational Biology and Chemistry
• 出版年：December, 2013
• 年：2013
• 卷：47
• 期：Complete
• 页码：246-256
• 全文大小：2179 K

文摘

Various subsets of self-avoiding walks naturally appear when investigating existing methods designed to predict the 3D conformation of a protein of interest. Two such subsets, namely the folded and the unfoldable self-avoiding walks, are studied computationally in this article. We show that these two sets are equal and correspond to the whole n-step self-avoiding walks for n 鈮?#xA0;14, but that they are different for numerous n 鈮?#xA0;108, which are common protein lengths. Concrete counterexamples are provided and the computational methods used to discover them are completely detailed. A tool for studying these subsets of walks related to both pivot moves and protein conformations is finally presented.