Uncertainty-Aware Ramachandran Plots

Abstract

Ramachandran Plots are an important tool for researchers in bio-chemistry to examine the stability of a molecule. In these plots, dihedral (torsion) angles of the protein's backbone are visualized ona plane, where different areas are known to be stable configurations. Unfortunately, the underlying atom positions are affected by uncer-tainty, which is usually captured and expressed using the b-value. For classic Ramachandran Plots, this uncertainty is not propagatedwhen computing the dihedral angles and neglected when visualizinga Ramachandran Plot. To solve this problem, this paper presentsan extended version of the Ramachandran Plot, which allows tocommunicate the uncertainty of atom positions along the compu-tation of dihedral angles and an intuitive visualization. We showthe effectiveness of the presented approach by examining differentRamachandran Plots for molecules and show how the inclusion ofuncertainty helps biochemistry researchers to determine the stabilityof a protein with higher accuracy.