| Item type |
紀要論文(ELS) / Departmental Bulletin Paper(1) |
| 公開日 |
2009-12-01 |
| タイトル |
|
|
タイトル |
ブラウン動力学法によるタンパク質-リガンド複合体予測構造の評価.インフルエンザノイラミニターゼと阻害剤の複合体のシュミレーション |
|
言語 |
ja |
| タイトル |
|
|
タイトル |
Evaluation of Predicted Structure of Protein-Ligand Complex by Brownian.Dynamics Simulation.Simulation of a Neuraminidase-Inhibitor Complex |
|
言語 |
en |
| 言語 |
|
|
言語 |
jpn |
| キーワード |
|
|
言語 |
en |
|
主題Scheme |
Other |
|
主題 |
protein-ligand complex; Brownian dynamics;computational docking |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
departmental bulletin paper |
| 著者名 |
小田, 彰史
小林, 佳奈
高橋, 央宜
山乙, 教之
広野, 修一
|
| 抄録 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
The prediction of protein-ligand complex structures plays an important role in structures based drug design.In this study,evaluations of predicted protein-ligand structures by using Brownian dynamics simulations were carried out.The complex strycture were generated by computational docking trials,which were frequently used in actual drug design.From the obtained complex structures,"correct answer"which reproduced the experimental structure and"incorrent answers"which were different from crystal structure were selected,and simulations of them were carried out.The complex between influenza A virus neuraminidase and its inhibitor was used as test set for the test calculations. For"incorret answers",the 3D structures were broken by the simulations,and the results seem to be caused by instabilities of the predicted structures. |
|
言語 |
en |
| 書誌情報 |
ja : 東北薬科大学研究誌
en : Journal of Tohoku Pharmaceutical University
号 56,
p. 75-80,
発行日 2009-12
|
| 雑誌書誌ID |
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|
収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA1149311X |
KJ00007288879 (949.8 kB)
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