Base flipping in DNA: Pathways and energetics studied with molecular dynamic simulations

Varnai, Peter and Lavery, Richard (2002) Base flipping in DNA: Pathways and energetics studied with molecular dynamic simulations. Journal of the American Chemical Society, 124 (25). pp. 7272-7273. ISSN 0002-7863

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Abstract

Carrying out chemistry on the bases of DNA, necessary for biological processes such as methylation or repair, requires flipping the base into an accessible position. In this work, molecular dynamics simulations are used to generate a free energy profile for flipping a cytosine base out of its helical stack in double-stranded DNA. The results shed light on the mechanics of this process by comparing routes for base flipping via the minor and major grooves.

Item Type: Article
Additional Information: PV did most of the work and is principle author. First free energy description of a base flipping process in DNA, showing for the first time that flipping through minor groove is feasible. The energetics indicate spontaneous flipping before enzyme binding not a probable mechanism, cited 32 times.
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Peter Varnai
Date Deposited: 06 Feb 2012 21:07
Last Modified: 29 Mar 2012 08:34
URI: http://sro.sussex.ac.uk/id/eprint/29617
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