Refinement of the NMR Structures of .ALPHA.-Conotoxin MI Using Molecular Dynamics Simulation with Explicit Solvent Water and a Full Molecular Force Field.
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- GOUDA Hiroaki
- School of Pharmaceutical Sciences, Kitasato University
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- YAMAZAKI Ken-ichi
- Development Research Institute, Daiichi Pharmaceutical Co., Ltd.
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- HASEGAWA Jun
- Development Research Institute, Daiichi Pharmaceutical Co., Ltd.
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- HIRONO Shuichi
- School of Pharmaceutical Sciences, Kitasato University
Bibliographic Information
- Other Title
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- Refinement of the NMR Structures of α-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
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Abstract
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.
Journal
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- Chemical and Pharmaceutical Bulletin
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Chemical and Pharmaceutical Bulletin 49 (3), 249-252, 2001
The Pharmaceutical Society of Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390001204160792064
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- NII Article ID
- 110003615883
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- NII Book ID
- AA00602100
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- COI
- 1:CAS:528:DC%2BD3MXhs1Ohs7s%3D
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- ISSN
- 13475223
- 00092363
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- NDL BIB ID
- 5682763
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- PubMed
- 11253912
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- PubMed
- CiNii Articles
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- Abstract License Flag
- Disallowed