Updated: Jun 8, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Behnaz Hashemi1, Elham Assadpour2, Chen Tan3
1Department of Food Materials and Process Design Engineering, Gorgan University of Agricultural Sciences and Natural Resources, Gorgan, Iran.
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Molecular docking (MD) and molecular dynamics simulation (MDS) are crucial for understanding food gel properties. These methods analyze molecular interactions, aiding in the development of advanced food gels with improved characteristics.
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