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Cooperativity in drug-DNA recognition: a molecular dynamics study.

S A Harris1, E Gavathiotis, M S Searle

  • 1School of Pharmaceutical Sciences, University Park, Nottingham NG7 2RD, UK.

Journal of the American Chemical Society
|December 14, 2001
PubMed
Summary

Molecular dynamics simulations reveal that while structural and energetic factors alone do not explain Hoechst 33258 binding cooperativity to DNA, incorporating configurational entropy accurately predicts the observed experimental results.

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