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タイトル: Binding free energy calculation and structural analysis for antigen-antibody complex
著者: Takamatsu, Yuichiro
Sugiyama, Ayumu
Purqon, Acep
Nagao, Hidemi link image link image
Nishikawa, Kiyoshi link image
長尾, 秀実
西川, 清
発行日: 2006年 5月
出版社(者): American Institute of Physics
引用: AIP Conference Proceedings 832(5),pp. 566-569
雑誌名: AIP Conference Proceedings
ISSN: 0094-243X
巻: 832
号: 5
開始ページ: 566
終了ページ: 569
抄録: Recently, much attention has been directed to calculational prediction for binding free energy and structural analysis for biomolecule complex in solvate state. We investigated Influenza Hemagglutinin (wild type HA), mutated HA and its neutralize antibody Fab fragment complex in explicit solvent water molecules by molecular dynamics simulation(MD). B-factor and binding free energy of loop structures in the complex structure are calculated. The calculation result supports the experimental result in a qualitative tendency. MD calculation also shows that hydrogen bond distance differs between wild type HA and mutated HA, which contributes to the difference of binding free energy and structural stability. These result suggests that pattern of making hydrogen bonds in crystal structure are almost kept even in solvate state. © 2006 American Institute of Physics.
URI: http://hdl.handle.net/2297/3449
資料種別: Journal Article
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/2297/3449



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