Variational Particle Number Approach for Rational Compound Design

Within d. functional theory, a variational particle no. approach for rational compd. design (RCD) is presented. An expression for RCD is obtained in terms of minimization of a suitably defined energy penalty functional whose gradients are the nuclear and the electronic chem. potential. Using combined quantum and mol. mechanics, a nonpeptidic anticancer drug candidate is designed. [on SciFinder (R)]