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Updated: Feb 13, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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柔軟な多極モデルのためのシャドウ分子ダイナミクス

Rae A Corrigan Grove1, Robert Stanton1, Michael E Wall2

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

The Journal of chemical physics
|February 12, 2026
PubMed
まとめ

影の分子ダイナミクスは,現在,柔軟な多極モデルを効率的にシミュレートし,原子学的シミュレーションにおける正確な長距離静電相互作用に不可欠です. この進歩は,複雑な分子システムの安定性と計算効率を高めます.

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