Day: January 12, 2026

Efficient Protein–Ligand Binding Free Energy Estimation with Coarse-Grained Funnel Metadynamics

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Grazzi, A., Brown, C. M., Sironi, M., Marrink, S. J., & Pieraccini, S. Journal of Chemical Theory and Computation, 2026 – https://doi.org/10.1021/acs.jctc.5c01785 Despite considerable advances in computational chemistry, bridging the gap between the accuracy of all-atom molecular dynamics (AA-MD) and the high-throughput capabilities of docking remains an unsolved problem in protein–ligand binding free energy predictions. … Read more