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Updated: Jun 20, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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計算型酵素設計の成功に対するタンパク質ダイナミクスの影響

Jory Z Ruscio1, Jonathan E Kohn, K Aurelia Ball

  • 1Department of Bioengineering, Graduate Group in Biophysics, University of California, Berkeley, Berkeley, California 94720, USA.

Journal of the American Chemical Society
|October 1, 2009
PubMed
まとめ

計算型酵素設計は,タンパク質動力学からの課題に直面しています. 分子動力学シミュレーションは,生理学的条件が活性部位の幾何学を歪め,触媒を制限し,酵素最適化における動的変動を考慮する必要性を強調することを明らかにします.

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