The XED molecular mechanics force field is unique in providing off-atom centered charges that enable studying complex charge distributions in ligands and proteins alike. We have previously described the use of the molecular interaction potentials derived from the XED force field for ligand similarity calculations which have, in turn, enabled virtual screening, scaffold hopping and SAR analysis to be performed using these effective and meaningful descriptors.<br/><br/>In this talk we will describe in detail our application of the XED force field to proteins. We will focus on the calculation of protein interaction potentials showing how protein electrostatics provide deep insights into ligand binding that would otherwise be missed. In parallel to the calculation of the protein interaction potentials we describe using XED to minimize protein-ligand complexes and demonstrate the synergy between these methods.

Combining protein interaction potentials with water analysis in structure-based design

253rd National Meeting (2017)

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