Phys. Rev. Lett. 95, 153002 (2005) [4 pages]Variational Particle Number Approach for Rational Compound DesignReceived 1 April 2005; published 7 October 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. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.95.153002
DOI:
10.1103/PhysRevLett.95.153002
PACS:
31.15.Ew, 71.15.Pd, 81.05.Zx, 87.15.Aa
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