Abstract
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.
- Received 1 April 2005
DOI:https://doi.org/10.1103/PhysRevLett.95.153002
©2005 American Physical Society