Computational Modeling of DNA Binding Molecules

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Computational Modeling of DNA Binding Molecules

Heather Hill

Department of Chemistry and Biochemistry

University of North Carolina at Wilmington

Wilmington, NC 28403

Molecules being constructed in our lab:

This molecule binds in the groove of DNA

Crystal Structure of DNA with molecule

(modified in Titan)

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

Methods

Build/model molecules with two different targeting molecules and several different linkers

Submit for calculations

Compare to lab results

Benefits of Project

Save time

Save money

Identify possible candidates and eliminate those that do not work

References

Zhang, Y., Chen, F.-X., Mehta, P., and

Gold, B. (1993)

Biochemistry

32, 7954-

7965.

Varadarajan, S., Dharini, S., Dande, P.,

Settles, S., Chen, F.-X., Gilberto, F., and

Gold, B. (2003)

Biochemistry

42,

14318-14327.

Acknowledgements

Dr. Varadarajan

Dr. Martin

Dr. Bartolotti ( East Carolina University)

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