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Updated: Aug 16, 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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Advances in computational methods for ligand binding kinetics

Farzin Sohraby1, Ariane Nunes-Alves1

  • 1Institute of Chemistry, Technische Universität Berlin, 10623 Berlin, Germany.

Trends in Biochemical Sciences
|December 24, 2022
PubMed

Keywords:
binding pathwaysdrug binding kineticsenhanced samplingkinasemolecular dynamics simulationstrypsin

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