High Temperature Unfolding Simulations of a Single-stranded DNA i-Motif

Title: High Temperature Unfolding Simulations of a Single-stranded DNA i-Motif

Volume: 2 Issue: 1

Author(s): Jens Smiatek, Dongsheng Liu and Andreas Heuer

Affiliation:

Keywords: DNA i-motif, Molecular Dynamics, Metadynamics, High temperature unfolding, trajectories, eigenvectors, square deviation, applied methods, Nose-Hoover, equilibrium

Abstract: We present the results of high temperature 500 K Molecular Dynamics simulations of a single-stranded DNA i-motif. The unfolding pathways are compared to a biased metadynamics simulation at 300 K. Our results indicate a remarkable agreement between the trajectories. We found that the unfolding process can be described by two main mechanisms with a small number of eigenvectors.

Cite this article as:

Smiatek Jens, Liu Dongsheng and Heuer Andreas, High Temperature Unfolding Simulations of a Single-stranded DNA i-Motif, Current Physical Chemistry 2012; 2 (1) . https://dx.doi.org/10.2174/1877946811202010115