How Can We Describe the Conformational Change of Proteins?―Advances in Path Sampling Techniques for Biomolecules

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  • タンパク質の構造変化をどのように記述するか――生体分子におけるパスサンプリング手法の発展
  • タンパクシツ ノ コウゾウ ヘンカ オ ドノ ヨウ ニ キジュツ スル カ : セイタイ ブンシ ニ オケル パスサンプリング シュホウ ノ ハッテン

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Abstract

<p>Conformational change of biomolecules is essential to understand the fundamental properties of biology such as enzymatic properties, and its molecular detail should be addressed. Molecular dynamics simulations are an indispensable tool to investigate this problem, but conformational change is a “rare event” in a molecular sense because it accompanies activation processes, and conventional MD simulations are not feasible. To attack this problem, we introduce some of path sampling methods including Onsager-Machlup action method, string method, and weighted ensemble method, and illustrate some molecular examples.</p>

Journal

  • Butsuri

    Butsuri 76 (11), 714-722, 2021-11-05

    The Physical Society of Japan

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