期刊
JOURNAL OF MEDICINAL CHEMISTRY
卷 43, 期 15, 页码 2783-2788出版社
AMER CHEMICAL SOC
DOI: 10.1021/jm990362l
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资金
- NCI NIH HHS [CA 65875] Funding Source: Medline
A computational model for the covalent interstrand DNA cross-linking of the antitumor agent azinomycin B is reported and is based on Monte Carlo simulations of the four possible monoalkylation species and an examination of the low energy conformations of the cross-linked agent. The model was developed using a suitably modified version of the AMBER* force field with the experimentally determined triplet DNA target sequence 5'-d(GCT)-3' in both the native B-form and containing a preformed intercalation site.
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