Variational Particle Number Approach for Rational Compound Design

von Lilienfeld, O. AnatoleLins, Roberto D.Rothlisberger, Ursula2006-02-272006-02-272006-02-27200510.1103/PhysRevLett.95.153002https://infoscience.epfl.ch/handle/20.500.14299/226225WOS:000232443400024Within d. functional theory, a variational particle no. approach for rational compd. 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 chem. potential. Using combined quantum and mol. mechanics, a nonpeptidic anticancer drug candidate is designed. [on SciFinder (R)]Variational Particle Number Approach for Rational Compound Designtext::journal::journal article::research article