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