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SC-PR-HIWATARI-Y-PhysRevE_67_011912.pdf88.57 kBAdobe PDF
タイトル: Glass transition in an off-lattice protein model studied by molecular dynamics simulations.
著者: Baumketner, A.
Shea, J.E.
Hiwatari, Yasuaki link image
樋渡, 保秋
発行日: 2003年 1月
出版社(者): The American Physical Society
引用: PHYSICAL REVIEW E,67(11),pp.0119121-119126
雑誌名: PHYSICAL REVIEW E,67(11),pp.0119121-119126
ISSN: 15393755
巻: 67
号: 11
開始ページ: 0119121
終了ページ: 119126
抄録: In this paper we report the results of a numerical investigation of the glass transition phenomenon in a minimalist protein model. The inherent structure theory of Stillinger and Weber was applied to an off-lattice protein model with a native state b-sheet motif. By using molecular dynamics simulations and the steepest descent method, sets of local potential energy minima were generated for the model over a range of temperatures. The mean potential energy of the inherent structures allowed to make rough estimates of the glasstransition temperature TK . More accurately TK was computed by direct evaluations of the total and vibrational entropies. It is found that for the present model the thermodynamic ratio of the folding and glass-transition temperatures is 1.7 which is in good agreement with experimental observations.
その他の番号: AA11558033
URI: http://hdl.handle.net/2297/1683
関連URI: http://dx.doi.org/10.1103/PhysRevE.67.011912
資料種別: Journal Article
権利関係: © 2003 The American Physical Society
版表示: publisher

このアイテムを引用あるいはリンクする場合は次の識別子を使用してください。 http://hdl.handle.net/2297/1683



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