Refinement of the NMR Structures of α-Conotoxin MI Using Molecular Dynamics Simulation with Explicit Solvent Water and a Full Molecular Force Field

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概要

• 論文の詳細を見る

• 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.

• 公益社団法人日本薬学会の論文
• 2001-03-01

著者

• Yamazaki Ken-ichi

  Developmental Research Institute Daiichi Pharmaceutical Co. Ltd.

• Hirono Shuichi

  School Of Pharmaceutical Sciences Kitasato University

• GOUDA Hiroaki

  School of Pharmaceutical Sciences, Kitasato University

• HASEGAWA Jun

  Developmental Research Institute, Daiichi Pharmaceutical Co., Ltd.

• Gouda H

  School Of Pharmaceutical Sciences Kitasato University

• Gouda Hiroaki

  School Of Pharmaceutical Sciences Kitasato University

• Hasegawa Jun

  Developmental Research Institute Daiichi Pharmaceutical Co. Ltd.

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