title: Stable conformations of a single stranded deprotonated DNA i-motif.
abstract: 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 with experimental results.
authors: Institut für Physikalische Chemie, Universität Münster, D-48149 Münster, Germany. jens.smiatek@uni-muenster.de
authors: Jens
authors: J
authors: Smiatek
authors: Chun
authors: C
authors: Chen
authors: Dongsheng
authors: D
authors: Liu
authors: Andreas
authors: A
authors: Heuer
mesh_terms: D002942:Circular Dichroism; D004277:DNA, Single-Stranded / Q000737:chemistry*; D006358:Hot Temperature; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D009690:Nucleic Acid Conformation; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D004277:DNA, Single-Stranded; D012997:Solvents