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Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and

Lorenzo Casbarra1, Piero Procacci2

  • 1University of Florence, Department of Chemistry, Via Lastruccia n. 3, I-50019, Sesto Fiorentino, FI, Italy.

Journal of Computer-Aided Molecular Design
|May 24, 2021
PubMed

Keywords:
Binding free energyCrooks theoremFast switchingHREXHamiltonian replica exchangeNon-equilibriumSAMPL7Solute temperingTorsional tempering

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