Variational Particle Number Approach for Rational Compound Design

Within 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)]


Published in:
Physical Review Letters, 95, 15, 153002/1-153002/4
Year:
2005
Laboratories:




 Record created 2006-02-27, last modified 2018-03-17


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