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Evaluation of the ABCG2 Charge Model in Protein-Ligand Binding Free-Energy Calculations

Sudarshan Behera1, Vytautas Gapsys2, Bert L de Groot1

  • 1Computational Biomolecular Dynamics Group, Max Planck Institute for Multidisciplinary Sciences, Göttingen 37077, Germany.

Journal of Chemical Information and Modeling
|October 30, 2025
PubMed
Abstract

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