Date of Award

Spring 2015



First Advisor

Dr. Chrystal Bruce


Polyamide minor groove binders are known to disrupt cellular function when bound to DNA. In this project, the structural changes of the sequence 5'-TAGCTA-3', an important binding site for regulatory proteins in the EGFR pathway, were investigated when bound to f-IPP using molecular dynamics simulations. Changes in base-pair and base-pair-step parameters of slide, twist, and roll varied when f-IPP was added to the 5'-TAGCTA-3' system, causing the DNA backbone to stretch and increase in flexibility. Additionally, changes in dihedral angles of the DNA phosphate backbone upon binding impacted global features of the DNA in that the minor groove narrowed following f-IPP addition.

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Creative Commons Attribution 3.0 License
This work is licensed under a Creative Commons Attribution 3.0 License.

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