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Updated: May 31, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

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

Published on: June 20, 2025

Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities

Katie L Whalen1, Kevin M Chang, M Ashley Spies

  • 1Roger Adams Laboratory, Department of Biochemistry, University of Illinois, 600 S. Mathews Ave., Urbana, IL 61801, USA.

Molecular Informatics
|July 9, 2011
PubMed

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