Group theory of shapes of asymmetric biomolecules
Paul G. Mezey · International Journal of Quantum Chemistry · 1987
Most of the important conformations of biomolecules possess only trivial symmetry. Consequently, symmetry groups have no roles in the characterization of the shapes of such conformations. However, an alternative group theoretical model, based on homology groups of algebraic topology, provides a detailed description of shapes for all conformations. These shape groups are useful for precise comparison of molecular shapes and are proposed as a computational tool for QSAR. A new computational method for the determination of various shape groups is described which is suitable for the simultaneous analysis of a pair or a family of molecular properties. In this note a general method is described and applied to the shape of electronic charge distribution along van der Waals surfaces.