NDLI: Reaction path ensemble of the B–Z-DNA transition: a comprehensive atomistic study

Content Provider	PubMed Central
Author	Moradi, Mahmoud Babin, Volodymyr Roland, Christopher Celeste, Sagui
Copyright Year	2012
Abstract	Since its discovery in 1979, left-handed Z-DNA has evolved from an in vitro curiosity to a challenging DNA structure with crucial roles in gene expression, regulation and recombination. A fundamental question that has puzzled researchers for decades is how the transition from B-DNA, the prevalent right-handed form of DNA, to Z-DNA is accomplished. Due to the complexity of the B–Z-DNA transition, experimental and computational studies have resulted in several different, apparently contradictory models. Here, we use molecular dynamics simulations coupled with state-of-the-art enhanced sampling techniques operating through non-conventional reaction coordinates, to investigate the B–Z-DNA transition at the atomic level. Our results show a complex free energy landscape, where several phenomena such as over-stretching, unpeeling, base pair extrusion and base pair flipping are observed resulting in interconversions between different DNA conformations such as B-DNA, Z-DNA and S-DNA. In particular, different minimum free energy paths allow for the coexistence of different mechanisms (such as zipper and stretch–collapse mechanisms) that previously had been proposed as independent, disconnected models. We find that the B–Z-DNA transition—in absence of other molecular partners—can encompass more than one mechanism of comparable free energy, and is therefore better described in terms of a reaction path ensemble.
Related Links	http://dx.doi.org/10.1093/nar/gks1003
Ending Page	43
Page Count	11
Starting Page	33
File Format	PDF
ISSN	13624962
e-ISSN	13624962
Journal	Nucleic Acids Research
Issue Number	1
Volume Number	41
Language	English
Publisher	Oxford University Press
Publisher Date	2013-01-01
Access Restriction	Open
Rights Holder	Oxford University Press
Subject Keyword	Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Genetics

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Reaction path ensemble of the B–Z-DNA transition: a comprehensive atomistic study

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Reaction path ensemble of the B–Z-DNA transition: a comprehensive atomistic study

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