Refinement of the NMR Structures of α-Conotoxin MI Using Molecular Dynamics Simulation with Explicit Solvent Water and a Full Molecular Force Field
-
- GOUDA Hiroaki
- School of Pharmaceutical Sciences, Kitasato University
-
- YAMAZAKI Ken-ichi
- Development Research Institute, Daiichi Pharmaceutical Co., Ltd.
-
- HASEGAWA Jun
- Development Research Institute, Daiichi Pharmaceutical Co., Ltd.
-
- HIRONO Shuichi
- School of Pharmaceutical Sciences, Kitasato University
書誌事項
- タイトル別名
-
- Refinement of the NMR Structures of .ALPHA.-Conotoxin MI Using Molecular Dynamics Simulation with Explicit Solvent Water and a Full Molecular Force Field.
- Refinement of the NMR Structures of アルファ Conotoxin MI Using Molecular Dynamics Simulation with Explicit Solvent Water and a Full Molecular Force Field
この論文をさがす
抄録
Three NMR structures of α-conotoxin MI, a potent antagonist of the nicotinic acetylcholine receptor, have been refined using molecular dynamics (MD) simulation with explicit water. Although the convergence of the NMR structures of α-conotoxin MI was not sufficient to provide detailed structural features, the average structures obtained from MD simulations converged to one conformation, providing structural characteristics. The resulting structure was also found to be consistent with the results of amide proton-exchange experiments. These results demonstrate that MD simulation with explicit solvent water is very useful in refining NMR structures.
収録刊行物
-
- CHEMICAL & PHARMACEUTICAL BULLETIN
-
CHEMICAL & PHARMACEUTICAL BULLETIN 49 (3), 249-252, 2001
公益社団法人 日本薬学会
- Tweet
キーワード
詳細情報 詳細情報について
-
- CRID
- 1390001204160792064
-
- NII論文ID
- 110003615883
-
- NII書誌ID
- AA00602100
-
- COI
- 1:CAS:528:DC%2BD3MXhs1Ohs7s%3D
-
- ISSN
- 13475223
- 00092363
-
- NDL書誌ID
- 5682763
-
- PubMed
- 11253912
-
- 本文言語コード
- en
-
- データソース種別
-
- JaLC
- NDL
- Crossref
- PubMed
- CiNii Articles
-
- 抄録ライセンスフラグ
- 使用不可