• Corpus ID: 11544030

Alchemical Response Parameters from an Analytical Model of Molecular Binding

  title={Alchemical Response Parameters from an Analytical Model of Molecular Binding},
  author={Emilio Gallicchio},
  journal={arXiv: Biomolecules},
  • E. Gallicchio
  • Published 3 July 2017
  • Physics, Chemistry
  • arXiv: Biomolecules
We present a parameterized analytical model of alchemical molecular binding. The model describes accurately the free energy profiles of linear single-decoupling alchemical binding free energy calculations. The parameters of the model, which are physically motivated, are obtained by fitting model predictions to numerical simulations. The validity of the model has been assessed on a set of host-guest complexes. The model faithfully reproduces both the binding free energy profiles and the… 

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