We recently participated in the SAMPL5 Host-Guest binding blinded challenge. It was an interesting experience and the results are reassuring that our model is physically reasonable. In this edition we partnered with the Kurtzman's lab at Lehman College and Lauren Wickstrom at BMCC to improve the description of enclosed water molecules that get expelled from the host cavity upon ligand binding. Here is the presentation at the recent D3R/SAMPL5 workshop at UCSD: pdf. The movie in the presentation is shown below.
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