Our lab participated in the SAMPL5 host-guest blind challenge During September 2015 to February 2016. The challenge aimed at the use of computational methodologies to study and rank the binding of a set of guest molecules with three specific hosts. In this work, Hydration Site Analysis(Young et al., 2007; Lazaridis, T. 1998) was used to score the water sites within the binding pocket to favor the binding of the guests and the binding free energy was calculated using BEDAM(Gallicchio et al. 2010) with the incorporation of salt effects.
A summary of the final result was presented as a talk and also as a poster at the SAMPL5 workshop.