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2000 | 47 | 1 | 1-9
Article title

A simple model for predicting the free energy of binding between anthracycline antibiotics and DNA.

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Abstracts
EN
A theoretical model for predicting the free energy of binding between anthracycline antibiotics and DNA was developed using the electron density functional (DFT) and molecular mechanics (MM) methods. Partial DFT-ESP charges were used in calculating the MM binding energies for complexes formed between anthracycline antibiotics and oligodeoxynucleotides. These energies were then compared with experimental binding free energies. The good correlation between the experimental and theoretical energies allowed us to propose a model for predicting the binding free energy for derivatives of anthracycline antibiotics and for quickly screening new anthracycline derivatives.
Keywords
Year
Volume
47
Issue
1
Pages
1-9
Physical description
Dates
published
2000
received
1999-10-25
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-abpv47i1p1kz
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