4.8 Article

Variational particle number approach for rational compound design

Journal

PHYSICAL REVIEW LETTERS
Volume 95, Issue 15, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.95.153002

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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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