期刊
PHYSICAL REVIEW LETTERS
卷 95, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.95.153002
关键词
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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.
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