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Updated: Nov 15, 2025

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

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Protein flexibility reduces solvent-mediated friction barriers of ligand binding to a hydrophobic surface patch

Christopher Päslack1, Lars V Schäfer1, Matthias Heyden2

  • 1Theoretical Chemistry, Faculty of Chemistry and Biochemistry, Ruhr University Bochum, D-44780 Bochum, Germany. lars.schaefer@ruhr-uni-bochum.de.

Physical Chemistry Chemical Physics : PCCP
|March 3, 2021
PubMed

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