SAMPL7 paper published in ChemSci

A new paper featuring octa acid and novel exo-octa acid was published in the Royal Society of Chemistry’s flagship journal Chemical Science. The paper discusses the effects on pocket binding by proximal and distal charged groups. In a collaboration with the Ashbaugh group at Tulane’s Chemical and Biomedical Engineering Department, this paper is a data set contribution for the 7th Statistical Assessment of Modeling of Proteins and Ligands, and part of the themed collection “The Mechanics of Supramolecular Chemistry” dedicated in honour of Eric Anslyn’s 60th birthday. Congratulations to Paolo, Tom, Nick, Yang, Jake, Corinne, Hank, and Bruce!

Proximal charge effects on guest binding to a non-polar pocket