Sheenam's self-RBFE Paper

Sheenam's recent publication, "What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling" explores the concept of self-RBFE tests to measure the intrinsic statistical fluctuations of relative binding free energy estimates. Using this approach, we find that RBFE estimates involving ligands that undergo conformational reorganization upon binding suffer the greatest uncertainties and that metadynamics sampling over the torsional degrees of freedom of the ligand significantly improves the reliability of the free energy predictions.

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