Berlin 2012 – scientific programme
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BP: Fachverband Biologische Physik
BP 24: Posters: DNA/RNA and Related Enzymes
BP 24.2: Poster
Thursday, March 29, 2012, 17:30–19:30, Poster A
Stable conformations of a single stranded deprotonated DNA i-motif — •Jens Smiatek1, Dongsheng Liu2, and Andreas Heuer1 — 1Institut für Physikalische Chemie, WWU Münster, D-48149 Münster, Germany — 2Department of Chemistry, Tsinghua University, Beijing 100190, P. R. China
We present Molecular Dynamics simulations of a single stranded deprotonated DNA i-motif in explicit solvent. Our results indicate that hairpin structures are stable equilibrium conformations at 300 K. The entropic preference of these configurations is explained by strong water ordering effects due to the present number of hydrogen bonds. We observe a full unfolding at higher temperatures in good agreement to experimental results.