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

Abstract:

: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 extended 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.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Feig M,Zacharias M,Pettitt BM

doi

10.1016/S0006-3495(01)75705-0

subject

Has Abstract

pub_date

2001-07-01 00:00:00

pages

352-70

issue

1

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(01)75705-0

journal_volume

81

pub_type

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