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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design

Vytautas Gapsys1, David F Hahn2, Gary Tresadern2

  • 1Computational Biomolecular Dynamics Group, Max-Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.

Journal of Chemical Information and Modeling
|February 22, 2022
PubMed

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