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P. Hünenberger

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Open access Jul 2026

Smoother Alchemical Transformations via Enveloping Distribution Sampling for Free-Energy Estimation

EDS consistently yields more accurate and statistically robust free-energy estimates compared to the conventional EI scheme for the model system calculations, while a clear advantage is observed for AHFE in the NEQ regime, where less dissipative transitions lead to more reliable free-energy estimates.

Shu-Yu Chen, Enrico Ruijsenaars, P. Hünenberger et al. · 0 citations

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