Group theory of electrostatic potentials: A tool for quantum chemical drug design
Paul G. Mezey · International Journal of Quantum Chemistry · 2009
A group theoretical framework is proposed for the characterization of the shapes of electrostatic potentials charge densities, and individual MO's of similar but, in general, asymmetric biomolecules. The homology groups and cohomology groups of contour surfaces of the electrostatic potential are independent of the symmetry properties of the molecules and giye a concise description of the dominant shape characteristics.