Molecular mechanics parameterization of thionucleoside disulfides for modeling cross-linked duplex DNA.
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.
Coleman
R S
RS
Department of Chemistry, Ohio State University, Columbus 43210, USA.
McCary
J L
JL
D004247:DNA / Q000737:chemistry*; D004220:Disulfides / Q000737:chemistry; D008958:Models, Molecular; D013872:Thionucleosides / Q000737:chemistry*
D004220:Disulfides; D013872:Thionucleosides; D004247:DNA