title: Discrimination between BI and BII conformational substates of B-DNA based on sugar-base interproton distances.
abstract: Molecular dynamics (MD) simulations of four water-solvated DNA duplexes were used to generate a database of approximately 27000 dinucleotide conformations. Analyzing this database, we investigated the relationship between so-called BI-BII transitions and short-range interproton distances. Four H-H distances were found particularly sensitive to BI-BII transitions: internucleotide H1'(n)-H68(n+1), H2'(n)-H68(n+1), and H2"(n)-H68(n+1), and intranucleotide H2"(n)-H68(n). Determination of these distances using classical NOESY spectroscopy can thus provide valuable indications on the existence of BII substates, complementing the existing method based on (31)P chemical shifts and (31)P-(1)H spin-spin coupling constants.
authors.affiliation: Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques, UMR 8601 CNRS, Universite Rene Descartes, 45, rue des Saints-Peres, 75270 Paris Cedex 06, France.
authors.forename: Stéphane
authors.initials: S
authors.lastname: Teletchea
authors.forename: Brigitte
authors.initials: B
authors.lastname: Hartmann
authors.forename: Jirí
authors.initials: J
authors.lastname: Kozelka
mesh_terms: D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry* / Q000145:classification; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D011522:Protons
chemical_list: D011522:Protons; D004247:DNA