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The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.

Andrea RizziTravis JensenDavid R. SlochowerMatteo AldeghiVytautas GapsysDimitris NtekoumesStefano BosisioMichail PapadourakisNiel M. HenriksenBert L. de GrootZoe CourniaAlex DicksonJulien MichelMichael K. GilsonMichael R. ShirtsDavid L. MobleyJohn D. Chodera
Published in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
  • free energy
  • fixed point
  • upper bound
  • belief propagation
  • computer vision
  • graphical models
  • approximate inference
  • image processing
  • image segmentation
  • similarity measure
  • random sampling
  • posterior distribution