Variational Particle Number Approach for Rational Compound Design

O. Anatole von Lilienfeld, Roberto D. Lins, and Ursula Rothlisberger
Phys. Rev. Lett. 95, 153002 – Published 7 October 2005

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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  • Received 1 April 2005

DOI:https://doi.org/10.1103/PhysRevLett.95.153002

©2005 American Physical Society

Authors & Affiliations

O. Anatole von Lilienfeld, Roberto D. Lins, and Ursula Rothlisberger

  • Laboratoire de Chimie et Biochimie Computationelle, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

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Issue

Vol. 95, Iss. 15 — 7 October 2005

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