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Updated: Jul 30, 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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Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design

Ke Zuo1,2,3,4, Agata Kranjc1, Riccardo Capelli5

  • 1Computational Biomedicine, Institute of Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52425, Germany. p.carloni@fz-juelich.de.

Physical Chemistry Chemical Physics : PCCP
|May 15, 2023
PubMed

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