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Bioorg Med Chem Lett ; 8(21): 3039-42, 1998 Nov 03.
Article in English | MEDLINE | ID: mdl-9873672

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.


Subject(s)
DNA/chemistry , Models, Molecular , Thionucleosides/chemistry , Disulfides/chemistry
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