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research article
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)]
Type
research article
Web of Science ID
WOS:000232443400024
Authors
Publication date
2005
Published in
Volume
95
Issue
15
Start page
153002/1
End page
153002/4
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
February 27, 2006
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