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Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled

Jacqueline C Calderón1, Eva Plut2, Max Keller3

  • 1Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstr. 25, Erlangen 91052, Germany.

Journal of Chemical Information and Modeling
|December 27, 2023
PubMed

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