Variational particle number approach for rational compound design |
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Authors: | von Lilienfeld O Anatole Lins Roberto D Rothlisberger Ursula |
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Institution: | Laboratoire de Chimie et Biochimie Computationelle, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland. |
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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. |
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