title: Conformational states of a TT mismatch from molecular dynamics simulation of duplex d (CGCGATTCGCG).
abstract: The TT mismatch region in duplex d (CGCGATTCGCG) was studied using a 500-ps molecular dynamics (MD) simulation in water, and a series of 1-ps MD simulations and energy minimizations in vacuum. The DNA maintained its duplex structure, although the mismatch region showed significantly higher flexibility than the GC regions. The predominant conformation in the 500-ps MD simulation involved an average -42 degrees propeller twist between T6 and T'6, and a -22 degree buckle between A5 and T'7. One hydrogen bond was formed between T6 and T'6, and another between T6 and the O2 of T'7, with both Watson-Crick hydrogen bonds between A5 and T'7 remaining intact. The minimizations resulted in conformations with the equivalent hydrogen-bonding pattern, as well as ones with "wobble pair" hydrogen bonds between T6 and T'6. However, the wobble pair conformation was found to be unstable in the water simulation.
authors.affiliation: Biophysics Laboratory, Food and Drug Administration, Bethesda, Maryland 20892.
authors.forename: R M
authors.initials: RM
authors.lastname: Venable
authors.forename: G
authors.initials: G
authors.lastname: Widmalm
authors.forename: B R
authors.initials: BR
authors.lastname: Brooks
authors.forename: W
authors.initials: W
authors.lastname: Egan
authors.forename: R W
authors.initials: RW
authors.lastname: Pastor
mesh_terms: D001483:Base Sequence; D004247:DNA / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009690:Nucleic Acid Conformation; D009838:Oligodeoxyribonucleotides / Q000737:chemistry*
chemical_list: D009838:Oligodeoxyribonucleotides; D004247:DNA