... model-ling of enzyme–substrate interactions in the enzyme activesite shows that in the case of substrates lacking local sym-metry, the productive binding implies two nonsymmetricalarrangements ... residues in the immediate vicinity of the substrate in order to estimate the contribution of eachprotein fragment to the interaction energy of the complex.Then, the resulting ÔsupermoleculeÕ was ... from the viewpoint of required computing power. Second, and more important,is that the optimization of substrate position within the catalytic cavity of PA encounters multiple energy minima.Therefore,...