Biomedical Research Foundation Academy Of AthensAcademy Of Athens
Scientific Personnel

Zoe Zoe Cournia, PhD
Researcher B'

Telephone : +30 210 6597 195
Fax : +30 210 6597 545
e-mail :

Center :

Clinical, Experimental Surgery & Translational Research

Lab Site :

Cournia Lab

Brief Bio

Zoe Cournia graduated from the Chemistry Department in the University of Athens and subsequently pursued doctoral studies in the University of Heidelberg, Germany, with Dr. Jeremy Smith. She obtained the Ph.D. degree in 2006 in the field of computational biophysical chemistry. Her thesis research examined structure-function relationships between three closely-related sterols (cholesterol, ergosterol, and lanosterol) and their effect on structural and dynamical membrane properties. For her thesis she used a combination of Molecular Dynamics (MD) simulations, Quantum Chemical, and Neutron Scattering calculations. These studies provided insights into why cholesterol is evolutionary preferred for mammalian plasma membranes. Cournia then joined Dr. Bill Jorgensen's lab in the Department of Chemistry, Yale University to perform post-doctoral studies in computer-aided drug design. At Yale, she focused on the design and discovery of novel anti-cancer agents and prediction of pharmacological properties using computational techniques. Her research, sponsored by the American Association for Cancer Research Fellowship in Angiogenesis, focused on the protein Macrophage Migration Inhibitory Factor (MIF), which has been recently identified as a pro-oncogenic and pro-inflammatory factor. Aided by state of the art computational methods, her work led to the discovery of several small-molecule inhibitors of MIF-receptor binding, which are now employed in pre-clinical studies at the Yale School of Medicine. In the same lab, Dr. Cournia also worked on the discovery of novel and selective inhibitors of the parasitic Leishmania Major and Ancylostoma Ceylanicum MIF orthologs. Dr. Cournia became a Lecturer in Yale College in 2009 where she taught the course "Computer Modeling of Biomoelcules". During 2007-2008 she served as a co-President of the Yale Pharmaceutical and Biotechnology Society and in 2009 she was also honored with the "Women of Innovation Award" from the Connecticut Technology Council. Since October 2009 she is a member of BRFAA, where as a researcher (Lecturer Level) she works on targeting the mutated cancerous PI3Kα protein with small molecule inhibitors, inhibition of the c-Myc-Max interaction with small molecule inhibitors, and the design of small molecule agonists for the RXRalpha-Nurr1 heterodimer as a means to treat Parkinson's disease. For these studies the Cournia lab employs a combination of MD simulations, virtual screening, de novo drug design, free energy perturbation calculations, pharmacological property prediction and Monte Carlo simulations.

Selected Publications

Z. Cournia, L. Leng, S. Gandavadi, X. Du, R. Bucala, and W. L. Jorgensen (2009) Discovery of Human Macrophage Migration Inhibitory Factor (MIF)-CD74 Inhibitors via Virtual Screening. J. Med. Chem., 52:416-24.

X. de Hatten, Z. Cournia, I. Huc, J. C. Smith, and N. Metzler-Nolte (2007) Force-Field Development and Molecular Dynamics Simulations of Ferrocene- Peptide conjugates as a Scaffold for Hydrogenase Mimics. Chem. Eur. J., 13:8139-8152.

Z. Cournia, J. C. Smith, and G. M. Ullmann (2007) Differential Effects of Cholesterol, Ergosterol and Lanosterol on a Dipalmitoyl Phosphatidylcholine (DPPC) membrane: A Molecular Dynamics Simulation Study. J. Phys. Chem. B, 111:1786-1801.

Z. Cournia, J. C. Smith, and G. M. Ullmann (2005) A molecular mechanics force-field for biologically-important sterols. J. Comp. Chem., 26:1383-1399.

A. C. Vaiana, Z. Cournia, I. B. Costescu, and J. C. Smith (2005) AFMM: A molecular mechanics force-field vibrational parametrization program. Comput. Phys. Commun., 167:34-42.

Z. Cournia, A. C. Vaiana, J. C. Smith, and G. M. Ullmann (2004) Derivation of a Molecular Mechanics Force-Field for Cholesterol. Pure Appl. Chem., 76:189-196.


PubMed Link