関連する実験動画

Updated: May 12, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

NMR誘導リスコアリングによるタンパク質-リガンドドッキングにおける構成的変動を考慮する

Lars Skjærven1, Luca Codutti, Andrea Angelini

  • 1EMBL, Structural and Computational Biology Unit, Meyerhofstrasse 1, D-69117 Heidelberg, Germany.

Journal of the American Chemical Society
|April 10, 2013
PubMed
まとめ

この研究は,タンパク質-リガンドドッキングの精度を向上させるために,核磁気共鳴 (NMR) によるNOEを用いた新しいスコアリングプロトコルを導入しています. この方法は,信頼性の高い相互作用予測のために,実験データをコンピューティングモデリングと統合することにより,構造ベースの薬物設計を強化します.

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Conserved Binding Sites01:49

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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...