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Dr. Ashley McDonald



Theoretical and Computational Chemistry


B.S. Chemistry, Mississippi College 2004
Ph.D. Georgia Institute of Technology 2009
Post-doctoral School of Pharmacy, U of Maryland, Baltimore 2009-11

Office: Frost Center - Bldg 181 - 409

Phone: (805) 756-7536


Research Website:

Research Interests

  • Using computational chemistry to study noncovalent interactions in complex biophysical systems, particularly nucleic acids
    • Studying the effects of pi stacking between bases in nucleic acids
    • Developing computational tools (computer programming) to examine the effects of geometry on pi stacking in nucleic acids
  • Computational analysis of naphthalquinoline geometries to understand their binding affinity and specificity for triplex DNA
  • Calculating interaction energies between DNA aptamers and ligands, to understand mechanisms for riboswitches and potential nucleic acid therapeutics
  • Broad interest in computational drug design


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