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README.md

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What's here

  • GDCC_and_guests: Files for the Gibb Deep Cavity Cavitand (GDCC) challenge, with two hosts sharing a set of guests
  • Isaacs_clip: Files for the TrimerTrip challenge, on a clip shaped host from Lyle Isaacs which binds a series of guests. The Isaacs' group's publication on this is in the New Journal of Chemistry, DOI 10.1039/C9NJ05336K.
  • cyclodextrin_derivative: Files for the Gilson lab's cyclodextrin derivative challenge, on a series of hosts binding two different guests.
  • scripts: Scripts used in preparing some of the files present here and doing other processing.
  • Analysis: Eventually will hold experimental results, and analysis of the host-guest challenges. Currently only TrimerTrip experimental results are available.

Note that we have typically selected reasonable protonation states and conformers of the hosts and guests, but these may be controversial, uncertain, or change upon binding, so participants are encouraged to exercise care in selecting which states are modeled.

We had a recent SAMPL7 host-guest virtual workshop and video is available online.