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Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases.

Candide ChampionRené GallBenjamin RiesSalomé RiederEmília P. BarrosSereina Riniker
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • objective function
  • pairwise
  • similarity measure
  • dynamic programming
  • segmentation method
  • closed form