title: Helix morphology changes in B-DNA induced by spontaneous B(I)<==>B(II) substrate interconversion.
abstract: Investigations of spontaneous, i.e. not forced, B-DNA's B(I)<==>B(II) substate transitions are carried out on the d(CGCGAATTCGCG)2 EcoRI dodecamer sequence using Molecular Dynamics Simulations. Analysis of the resulting transition processes with respect to the backbone angles reveals concerted changes not only for backbone angles epsilon, zeta, and beta, but also for the 5'-delta and 5'-chi angles. For alpha and delta inside the interconverting base step, a change is seen in short lived B(II) conformers. With respect to base morphology distinct changes are observed for buckle, propeller twist, shift, roll and twist, as well as x-displacement and tip. The base mainly involved in the changes is identified as the base preceding the interconverting phosphate. Altogether single B(I)<==>B(II) interconversions result only in local distortions represented by the larger spread of most parameters. Comparison of the atomic positional fluctuations derived from the simulation with those obtained from the static X-ray structure results in striking similarities.
authors.affiliation: Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Austria.
authors.forename: R H
authors.initials: RH
authors.lastname: Winger
authors.forename: K R
authors.initials: KR
authors.lastname: Liedl
authors.forename: A
authors.initials: A
authors.lastname: Pichler
authors.forename: A
authors.initials: A
authors.lastname: Hallbrucker
authors.forename: E
authors.initials: E
authors.lastname: Mayer
mesh_terms: D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry*; D008958:Models, Molecular; D009010:Monte Carlo Method; D009690:Nucleic Acid Conformation; D013379:Substrate Specificity
chemical_list: D004247:DNA