Conformations of an adenine bulge in a DNA octamer and its influence on DNA structure from molecular dynamics simulations

Michael Feig, Martin Zacharias, Bernard Pettitt

Research output: Contribution to journalArticle

28 Scopus citations


Molecular dynamics simulations have been applied to the DNA octamer d(GCGCA-GAAC) · d(GTTCGCGC), which has an adenine bulge at the center to determine the pathway for interconversion between the stacked and extended forms. These forms are known to be important in the molecular recognition of bulges. From a total of ∼35 ns of simulation time with the most recent CHARMM27 force field a variety of distinct conformations and subconformations are found. Stacked and fully looped-out forms are in excellent agreement with experimental data from NMR and x-ray crystallography. Furthermore, in a number of conformations the bulge base associates with the minor groove to varying degrees. Transitions between many of the conformations are observed in the simulations and used to propose a complete transition pathway between the stacked and fully conformations. The effect on the surrounding DNA sequence is investigated and biological implications of the accessible conformational space and the suggested transition pathway are discussed, in particular for the interaction of the MS2 replicase operator RNA with its coat protein.

Original languageEnglish (US)
Pages (from-to)352-370
Number of pages19
JournalBiophysical Journal
Issue number1
StatePublished - 2001
Externally publishedYes


ASJC Scopus subject areas

  • Biophysics

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