1. Computational Modeling of DNA Binding Molecules
Heather Hill
Department of Chemistry and Biochemistry
University of North Carolina at Wilmington
Wilmington, NC 28403
**Senior
**Doing DIS, that will continue into an Honors beginning in the next semester

2. Molecules being constructed in our lab:
** Molecules being made so that this section (POINT TO ME-LEX) will bind to and damage DNA (useful to kill cancer cells)
** PROBLEM: This needs to go to specific cells so that it does not kill unaffected cells

3. This molecule binds in the groove of DNA

4. Crystal Structure of DNA with molecule (modified in Titan)

5. DNA with molecule and an attached linker and
glucose ring (modified in Insight II)

6. Methods
Build/model molecules with two different targeting molecules and several different linkers
Submit for calculations
Compare to lab results

7. Benefits of Project Save time Save money
Identify possible candidates and eliminate those that do not work

8. References
Zhang, Y., Chen, F.-X., Mehta, P., and Gold, B. (1993) Biochemistry 32,
Varadarajan, S., Dharini, S., Dande, P., Settles, S., Chen, F.-X., Gilberto, F., and Gold, B. (2003) Biochemistry 42,

9. Acknowledgements Dr. Varadarajan Dr. Martin
Dr. Bartolotti ( East Carolina University)