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Molecular mechanics parameterization of thionucleoside disulfides for modeling cross-linked duplex DNA
1Department of Chemistry, Ohio State University, Columbus 43210, USA.
Bioorganic & Medicinal Chemistry Letters
|January 5, 1999
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.