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2009

Old Dominion University

Theses and Dissertations in Biomedical Sciences

Force fields

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Molecular Dynamics Study Of Single Stranded Peptide Nucleic Acids, Anna K. Manukyan Jan 2009

Molecular Dynamics Study Of Single Stranded Peptide Nucleic Acids, Anna K. Manukyan

Theses and Dissertations in Biomedical Sciences

A PNA molecule is a DNA strand where the sugar-phosphate backbone has been replaced by a structurally homomorphous pseudopeptide chain consisting of N(2-aminoethyl)-glycine units. PNA binds strongly to both DNA and RNA. However, an analysis of the X-ray and NMR data show that the dihedral angles of PNA/DNA or PNA/DNA complexes are very different from those of DNA:DNA or RNA:RNA complexes. In addition, the PNA strand is very flexible. One way to improve the binding affinity of PNA for DNA/RNA is to design a more pre-organized PNA structure. An effective way to rigidify the PNA strand is to introduce …