T-hull relations for shape envelopes of molecular contours

Abstract

Electron density T-hulls have been proposed earlier for the analysis of various molecular shape constraints in solvent-solute interactions and in biomolecular complementarity. Some relations between T-hulls have been applied to relative shape analysis of molecular electron density contour surfaces (MIDCOs). In this contribution, theorems on several additional properties of T-hulls are proven. The results are suitable for comparisons between shape analysis results obtained using different reference molecules, for example, if shape comparisons are carried out using different solvent molecules as shape reference.