ArticleJournal of chemical information and modeling2025
Evaluation of the ABCG2 Charge Model in Protein-Ligand Binding Free-Energy Calculations.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- One Blob to Rule Them All: A Universal Dual-Topology Nonequilibrium Framework for Relative and Absolute Binding Free Energies via a Lennard-Jones Blob Reference.Journal of chemical theory and computation · 2026Article
- PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications.Journal of computational chemistry · 2026Article
- Computing Solvation Free Energies of Small Molecules with Experimental Accuracy.Journal of the American Chemical Society · 2026Article
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3 authors.
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Abstract
Accurate binding free energy prediction is vital for drug design, motivating the assessment of new force field models. Here, we evaluate the ABCG2 charge model with nonequilibrium alchemical free-energy simulations. GAFF2/ABCG2 achieves higher hydration free energy accuracy but does not outperform GAFF2/AM1-BCC for protein-ligand binding free energy. Both charge models exhibit comparable accuracy and compound ranking across targets, indicating that property-specific force field optimization does not guarantee improved related-property performance.
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