12 May 2017
In this publication, an extensive evaluation of hydrogen bond interaction geometries within protein-ligand complexes is presented. Based on the vast amount of protein structures nowadays available in the Brookhaven Protein Data Bank, interaction preferences were analyzed for 21 functional groups. Their preferences were compared to the theoretical VSEPR model observing both similarities as well as differences. Especially the deviations were analyzed in detail. For more information see http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.7b00101.