Conformational Search and Analysis of β-hairpin Formation by High-Speed Exhaustive Tree Search

概要

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We investigate the stability of a conformational motif called tyrosine corner, which is a conformational feature found in most Greek key β-barrel proteins, by using an exhaustive conformational search. Our conformational search model is based on an exhaustive tree search that can be performed on a massively parallel computer, and the strong point is that it can rapidly generate feasible conformations of the target peptide depending solely on steric clash detection and distance/angle constraints on the atoms of the target peptide. The proposed method has a great potential to help us understanding the mechanism of folding of a protein, which we could not realize by other methods such as a molecular dynamics or a Monte Carlo simulated annealing.
一般社団法人情報処理学会の論文
2002-09-20