title: Variational particle number approach for rational compound design.
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.
authors.affiliation: Laboratoire de Chimie et Biochimie Computationelle, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
authors.forename: O Anatole
authors.initials: OA
authors.lastname: von Lilienfeld
authors.forename: Roberto D
authors.initials: RD
authors.lastname: Lins
authors.forename: Ursula
authors.initials: U
authors.lastname: Rothlisberger