A Dataset of Interaction Energies from FMO Calculations on Representative Protein Structures

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  • TAKAYA Daisuke
    Graduate School of Pharmaceutical Sciences, The University of Osaka

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Other Title
  • タンパク質の代表的な形を網羅したフラグメント分子軌道（FMO）計算による相互作用データセット
  • タンパクシツ ノ ダイヒョウテキ ナ カタチ オ モウラ シタ フラグメント ブンシ キドウ(FMO)ケイサン ニ ヨル ソウゴ サヨウ データセット

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Description

<p>The biological functions of macromolecules are closely associated with their three-dimensional structures and corresponding electronic states. Quantum chemical calculations are an approach that can determine electronic states from first principles without relying on empirical parameters. In this study, we present a quantum mechanics-based dataset derived from representative structures curated in SCOP2. The calculations were performed using the fragment molecular orbital（FMO）method, which is applicable to large biomolecules such as proteins. The dataset comprises total energies for approximately 5,000 structures and over 200 million inter-fragment interaction energies, including electrostatic and dispersion components. This resource is expected to support functional analyses based on electronic structure and to facilitate machine learning studies in biomolecular interaction studies.</p>

Journal

  • Nihon Kessho Gakkaishi

    Nihon Kessho Gakkaishi 67 (3), 183-188, 2025-08-31

    The Crystallographic Society of Japan

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