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Updated: Jun 21, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

分子ダイナミクスとベイジアン分析を組み合わせて,インフルエンザヘマグルーチニンのリガンド結合変異を予測し,評価する

Peter M Kasson1, Daniel L Ensign, Vijay S Pande

  • 1Department of Chemistry, Stanford University, Stanford, California 94305, USA.

Journal of the American Chemical Society
|July 30, 2009
PubMed
まとめ

インフルエンザウイルスの変異を予測することは,パンデミック監視の鍵です. 分子ダイナミクスシミュレーションにより,ヘマグルーチニンに影響を与える突然変異を特定することができます.

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Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
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