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Molecular mechanical calculations on the interaction of ethidium cation with double-helical DNA

✍ Scribed by Terry Lybrand; Peter Kollman

Publisher
Wiley (John Wiley & Sons)
Year
1985
Tongue
English
Weight
1014 KB
Volume
24
Category
Article
ISSN
0006-3525

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✦ Synopsis

Molecular mechanical calculations were done on complexes of ethidium cation with various base-paired deoxydinucleoside monophosphates [(APT),, (TpA),, (A, . TJ, (GpC),, (CpG),, and (G, . C,)] and deoxyhexanucleoside pentaphosphates [(ATATAT12, (TATA-TA),, (A,. T6), (GCGCGC),, (CGCGCG12, and G6. CJ. Relative binding energies, sequence preferences, and conformational aspects of the intercalation complexes were studied. The most detailed models used (an all-atom force field) gave results in good agreement with previous calculations and experimental work. Less-sophisticated models did not perform as well.

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