Despite growing accessibility due to advances in computing power, ligand-protein Relative Binding Free Energy (RBFE) calculation remains a resource-intensive activity, which limits its practical application. Improved computational efficiency via bespoke sampling of the alchemical transformation coordinate, λ, is under-explored. We show here that a simple approach for on-the-fly bespoke λ scheduling, named Adaptive Lambda Scheduling (ALS), yields significant reduction in computational cost whilst retaining predictive performance.
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Midgley et al. (2024) studied this question.
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