High temperature unfolding simulations of a single stranded DNA i-motif

Jens Smiatek; Dongsheng Liu; Andreas Heuer

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arXiv · 1103.5932

High temperature unfolding simulations of a single stranded DNA i-motif

Jens Smiatek·Dongsheng Liu·Andreas Heuer

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Abstract

We present the results of high temperature 500 K Molecular Dynamics simulations of the DNA i-motif. The essential dynamics and the main unfolding pathways are compared to a biased metadynamics simulation at 300 K. Our results indicate a remarkable agreement of the concerted motion at both temperatures. The transition can be described by a few number of eigenvectors indicating a simple unfolding process. Two main mechanisms for the unfolding pathway at 500 K can be detected which are in good agreement to the results of the biased simulation at 300 K.

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Jens Smiatek, Dongsheng Liu, Andreas Heuer. 2011-03-30. High temperature unfolding simulations of a single stranded DNA i-motif. https://arxiv.org/abs/1103.5932

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