Figure 6.

Enriched barcodes focusing on electrostatic interactions. a, b, and c: Enriched barcodes for electrostatic interaction strengths (quantified using absolute values of Coulomb potentials) generated by computing persistent cohomology with alpha complex filtration on all heavy atoms, all carbon atoms, and nitrogen and oxygen atoms, respectively. d: The ligand (as van der Waals spheres) and the surrounding protein atoms (within 12 Å of ligand as thick sticks) of PDB entry 1a94. The color reflects the strength of electrostatic interactions. e: The Wasserstein distance curves for the comparison of the enriched barcodes. We computed for a grid of γ values from 0 to 1 with a step size of 0.02.