title: Agreement between single crystal X-ray and molecular mechanical sugar ring conformations.
abstract: We have calculated the deoxyribose sugar energy for a wide range of puckering parameters, (q, W), using different force fields. The intra-ring bond lengths, bond angles, and dihedral angles are calculated for every energy minimized structure and compared with 224 sugar ring structures available from DNA single crystal x-ray data. A modified Weiner's force field yields an excellent agreement with x-ray data. The calculated energy surface shows a variable amplitude repuckering path, with an average distortion of 0.42 A. Most of the experimental values of (q, W) fall within 1.0 Kcal/mol from the calculated minimum.
authors.affiliation: Los Alamos National Laboratory, NM 87545.
authors.forename: A E
authors.initials: AE
authors.lastname: Garcia
authors.forename: J A
authors.initials: JA
authors.lastname: Krumhansl
mesh_terms: D002236:Carbohydrate Conformation; D004247:DNA; D008956:Models, Chemical; D009690:Nucleic Acid Conformation; D013816:Thermodynamics; D014961:X-Ray Diffraction
chemical_list: D004247:DNA