Variational Particle Number Approach for Rational Compound Design
O. Anatole von Lilienfeld, Roberto Dias Lins, Ursula Röthlisberger · Physical Review Letters · 2005
Within density functional theory, a variational particle number approach for rational compound 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 chemical potential. Using combined quantum and molecular mechanics, a nonpeptidic anticancer drug candidate is designed.