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Docking, Triggering, and Biological Activity of Dynemicin A in DNA: A Computational Study.

The triggering and biological activity of the naturally occurring enediyne dynemicin A (1) was investigated, both inside and outside the minor groove of the duplex 10-mer B-DNA sequence d(CTACTACTGG)·d(CCAGTAGTAG), using density functional theory (B3LYP with the 3-21 G and 6-31G- (d) basis set), BD(...

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Published in:Journal of the American Chemical Society Vol. 127; no. 26; pp. 9469 - 9485
Main Authors: Tuttle, Tell, Kraka, Elfi, Cremer, Dieter
Format: Article
Published: American Chemical Society 7/6/2005
Subjects:
Density functionals
Thermodynamics
Nuclear energy
Enthalpy
Nucleotide sequence
Nucleic acids
Online Access:View this record in EBSCOhost