QUANTUM-CHEMISTRY OF MACROMOLECULAR SHAPE

Some of the new developments in the quantum-chemical study of macromol ecular shapes are reviewed, with special emphasis on the additive fuzz y electron density fragmentation methods and on the algebraic-topologi cal shape group analysis of global and local shape features of fuzzy t hree-dimensional bodies of electron densities of macromolecules. Earli er applications of these methods to actual macromolecules are reviewed , including studies on the anticancer drug taxol, the proteins bovine insulin and HIV protease, and other macromolecules. The results of tes t calculations establishing the accuracy of these methods are also rev iewed. The spherically weighted affine transformation technique is des cribed and proposed for the deformation of electron densities approxim ating the changes occurring in small conformational displacements of a tomic nuclei in macromolecules.