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Updated: Feb 14, 2026

Spatial Separation of Molecular Conformers and Clusters
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Published on: January 9, 2014

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結晶学的にアクセシブルな形状空間を用いて分子柔軟性を定量化する

Patrick McCabe1, Jason C Cole1

  • 1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.

Journal of chemical information and modeling
|February 13, 2026
PubMed
まとめ

新しい計算手法では,結晶構造データを用いて分子柔軟性を定量化しています. これらの新しい記述者は,小有機分子のためのアクセシブルな構成空間を継続的に測定します.

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