Maria Milletti

A photo of Maria Milletti



503A Science Complex


[email protected]


  • Ph.D., Inorganic Chemistry, University of Wisconsin

Interests and Expertise

My general area of research is the study of the electronic structure and reactivity of molecules using density functional theory. We use molecular modeling methods to examine a wide variety of systems, from small organic compounds to organometallic complexes to the active sites of proteins. My research group usually includes several undergraduate students and the occasional graduate student. Most of the undergraduate students start their independent projects in their sophomore year.


  • CHEM 121–126 General Chemistry
  • CHEM 432 Advanced Inorganic Chemistry
  • CHEM 561 Quantum Chemistry

Publications and Presentations

  • Hector Figueroa, Durgaprasad Peddi, Joshua Osborne, Brenan Wilson, Ranadheer Pesaru, Balakrishna Kurva, Swathi Ramaraju, Maria C. Milletti, Deborah Heyl 'Modeling the interface between islet amyloid polypeptide and insulin-based aggregation inhibitors: Correlation to aggregation kinetics and membrane damage' Journal of Chemical Information and Modeling, 2012, 52, 1298–1307.
  • Andrew J. Livingston, Harriet A. Lindsay and Maria Clelia Milletti, 'A density functional study of the relative stability of intermediates in a McMurry coupling reaction' J. Coo. Chem., 2012, 65, 14841492.
  • Claire E. Tornow, Betsy Lau, Maria C. Milletti, 'Thermodynamic and Kinetic Aspects of the Lipid Peroxidation of Arachidonic Acid' Letters in Drug Design and Discovery, 2011, 8, 390400.
  • Deborah L. Heyl,Joshua M. Osborne, Sarika Pamarthy, Shyamprasad Samisetti, Andrew W. Gray, Anitha Jayaprakash, Srikanth Konda, Dorothy J. Brown, Samuel R. Miller, Reza Eizadkhah, Maria C. Milletti, 'Liposome Damage and Modeling of Fragments of Human Islet Amyloid Polypeptide (IAPP) Support a Two-Step Model of Membrane Destruction" International Journal of Peptide Research and Therapeutics, 2010, 16, 4354.
  • Mark A. Lukowski, Dae Jin Choi and M.C. Milletti ' Substrate Binding and Kinetic Aspects of the Peroxidation Reaction of Four Polyunsaturated Fatty Acids in the COX Active Site of PGHS-1' Letters in Drug Design and Discovery, 2010, 7, 8897.
  • Mark Lukowski, Kathryn Jacobs, Powen Hsueh, Harriet A. Lindsay and M.C. Milletti 'Thermodynamic and kinetic factors in the aza-Cope rearrangement of a series of iminium cations' Tetrahedron 2009, 65, 1031110316.

Professional Affiliations

  • American Chemical Society
  • American Association for the Advancement of Science
  • Council on Undergraduate Research