Length Dependence of Polyglycine Conformations in Vacuum
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概要
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We performed replica-exchange molecular dynamics simulations of polyglycines in vacuum to investigate their conformational difference due to different numbers of residues. We employed the polyglycines of which the numbers of residues are 1 (PG1), 5 (PG5), 10 (PG10), and 15 (PG15). We show and discuss the conformations of the polyglycine molecules, which have the lowest potential energies in local minimum states. The polyglycines PG5 and PG10 often have helical structures. The helical structures of the polyglycine PG10 are \beta-helix structures. The PG15 have complicated tertiary structures. The tertiary structures have two \beta-hairpins in the N- and C-terminal regions. A parallel \beta-sheet structure is also formed between the N-terminal side of the N-terminal \beta-hairpin and the C-terminal side of the C-terminal \beta-hairpin.
- 2011-09-15
著者
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Itoh Satoru
Department Of Applied Physics Hokkaido University
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Okumura Hisashi
Department Of Physics Keio University
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Okumura Hisashi
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585, Japan
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