title: Molecular mechanics parameterization of thionucleoside disulfides for modeling cross-linked duplex DNA.
abstract: We describe a solution to a molecular mechanics parameterization problem involving disulfide bonds between thionucleosides. Key torsional and bending parameters developed from ab initio calculations were incorporated into the AMBER* force-field in order to accurately represent the disulfide linkage in DNA cross-linked via this bond.
authors.affiliation: Department of Chemistry, Ohio State University, Columbus 43210, USA.
authors.forename: R S
authors.initials: RS
authors.lastname: Coleman
authors.forename: J L
authors.initials: JL
authors.lastname: McCary
mesh_terms: D004247:DNA / Q000737:chemistry*; D004220:Disulfides / Q000737:chemistry; D008958:Models, Molecular; D013872:Thionucleosides / Q000737:chemistry*
chemical_list: D004220:Disulfides; D013872:Thionucleosides; D004247:DNA