T-HULL RELATIONS FOR SHAPE ENVELOPES OF MOLECULAR CONTOURS

Electron density T-hulls have been proposed earlier for the analysis o f various molecular shape constraints in solvent-solute interactions a nd in biomolecular complementarity. Some relations between T-hulls hav e been applied to relative shape analysis of molecular electron densit y 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 differe nt reference molecules, for example, if shape comparisons are carried out using different solvent molecules as shape reference.