Faculty Directory

Dr.  Mary McCourt

Dr. Mary McCourt

Professor of Chemistry

Office Location:
Golisano Center, room 248


Dr. McCourt is a senior scientist with extensive experience in the implementation of new laboratories, management of  technical, professional, faculty, research, legal, architectural and administrative staff. Her critical expert areas include computational chemistry and molecular modeling, cancer-targeted drug design and structural biology with emphasis on lipids.

  • Research experience in integration of computational techniques and experimental methods for product design.
  • Experience in individualized lipid delivery for tissue culture.
  • Experience in small molecule drug design including thyromimetics, substituted hydroxyurea analogs and cantharidin.
  • Experience in developing NMR for matabonomic markers.
  • Technical expertise in SYBYL, DSC, X-ray structure determination using SnB as well as other direct methods and development of 2-D electron diffraction data into 3-D direct methods.
  • Designed nanoscale non-liposomal stealth vehicle, implemented proof of principle experiments using breast cancer cell lines. Vehicle applicability is wide ranging.
  • Designed structural biology and chemistry laboratories from scratch. Proposed vision, obtained funding, developed, designed and implemented from the ground up a computational drug design laboratory and analytical instrumentation laboratory (NMR, DSC, HP-LC, AA, TGA, Uv-Vis).
  • Management efficiency having turned around a non profitable department into one of the largest and most profitable on campus.


  • Consultant, Paramount Bioscience, 3/07-present
  • President and CSO, MMC Lipid Bioservices, 5/06-present
  • Senior Co-Director Academic Center, Niagara University, 5/06-present
  • Consultant, Invitrogen Corporation, 4/05-present
  • Faculty Member, Niagara University, 1999-present
  • Post Doctoral Research Scientist, Roswell Park Cancer Institute, 1988–1989

Fellowships and Grants

  • Post-doctoral training Fellowship, NASA, Roswell Park Cancer Institute. 1988-1989
  • Molecular Biophysics Department, NIH Fellowship, Hauptman-Woodward. 1989-1993
  • Electron Diffraction Department NSF Grants/Fellowship. 1993-1999 GeNYsis (2.5 million). 2001
  • NSF; CRI: A Western New York Computational and Data Science Grid. 2004
  • CAT Funding (graduate student, supplies, instrument). 2006
  • James Cummings Foundation, Proteomics Equipment. 2007


  1. McCourt, M.P. and McIver, Jr., J.W., On the SCF Calculation of Excited States: Singlet States in the Two Electron Problem, J. Comp. Chem. 8,454-458 (1987).
  1. McCourt, M.P. and McIver, J., Symbolic Algebra Software, A Useful Tool for Code Developers, QCPE Bulletin 7, 69-72 (1987).
  1. McCourt, M.P. and McIver, J., New Formula Integrals in Semiempirical Molecular Orbital Methods I. General Theory and Results for Two Center Overlap Integrals and Their First andSecond Derivatives with Respect to Cartesian Displacements, J. Mol Structure (Theochem) 163, 343-354 (1988).
  1. Denton, J., McCourt, M.P. and McIver, J., New Formulas for Integrals in Semiempirical Molecular Orbital Methods II. Coulomb Integrals and Their First and Second Cartesian Derivatives in the MNDO Theory, J. Mol. Structure (Theochem) 163, 355-388 (1988).
  1. McCourt, M.P., Shibata, M., McIver, J. and Rein, R., A Molecular Orbital Study of a Model of the Mg+2 Coordination Complex of the Self Splicing Reaction of Ribosomal RNA, J. Mol.Structure (Theochem) 179, 145-152 (1988).
  1. McCourt, M.P., Shibata, M., McIver, J., An Alternative Parameterization of Electron Repulsion in MNDO and AM1, Tetrahedon 44, 7509-7515 (1988).
  1. McCourt, M.P. and Cody, V., Conformational Analysis of Lipophilic Antifolates: Crystal Structure of 2-Amino-4-oxo-6-adamantylpteridine and A comparison of Its Binding to Bacterial and Avian Dihydrofolate Reductase, J. Amer. Chem. Soc., 113, 6634-6639 (1991).
  1. Cody, V., Luft, J., Mcourt, M.P., and Irmscher, K., Conformational Analysis of Flavonoids: Crystal and Molecular Structure of 3’,5’-Dibromo-3-methyl-6,4’- dihydroxyflavone (1:2) Triphenylphosphine Oxide Complex, Struct. Chem., 2. 601-606 (1991).
  1. Tivol, W.F., Dorset, D.L., McCourt, M.P., and Turner, J.N., Voltage-Dependent Effects on Dynamical Scattering and the Electron Diffraction Structure Analysis of Organic Crystals: Copper Perchlorophthalocyanine, MSA Bulletin 23, 91-98 (1993).
  1. Dorset, D.L. and McCourt, M.P., Electron Crystallographic Analysis of a Polysaccharide Structure – Direct Phase Determination and Model Refinement for Manna I, J. Structural Biology, 111, 118-124 (1993).
  1. Dorset, D. L., McCourt, M.P., Tivol, W.F. and Turner, J.N., Electron Diffraction from Phospholipids-Correction for Dynamical Scattering and Tests for a Correct Phase Determination, J. Appl. Cryst., 26, 778-786 (1993).
  1. Dorset, D.L., McCourt, M.P., Fryer, J. R., Tivol, W.F. and Turner, J.N., The Tangent Formulas in Electron Crystallography – Phase Determination of Copper Perchlorophthalocyanine, MSA Bulletin, 24, 398-404 (1994).
  1. Dorset, D.L., McCourt, M.P., Kopp, S., Wittman, J.C. and Lotz, B., Direct Determination of Polymer Crystal Structures by Electron Crystallography – Isotatic Poly(butene-1), Form III, Acta Cryst., B50, 201-208 (1994).
  1. McCourt, M.P., Strong, P., Pangborn, W. and Dorset, D.L., Structural Determination and Packing Analysis of a Cholesteryl Caprate/Cholesteryl Laurate Solid Solution, J. Lipid Research, 35, 583-591 (1994).
  1. Kragie, L, Forrester M.L., Cody, V., and McCourt, M.P., Computer Assisted Molecular Modeling of Benzodiazepine and Thryomimetic Inhibitors of the HepG2 Iodothyronine Membrane Transporter, J. Mol., Endo., 8, 382-391 (1994).
  1. Dorset, D.L., and McCourt, M.P., Automoated Structure Analysis in Electron Crystallography: Phase Determination with the Tangent Formula and Least-Squares Refinement, Acta Cryst., A50, 287-292 (1994).

  2. Dorset, D.L., and McCourt, M.P., Disorder and the Molecular Packing of C60 Buckminsterfullerene: A Direct Electron Crystallographic Analysis, Acta Cryst, A50, 344-351 (1994).
  1. McCourt, M.P., Li, N., Pangborn, W., Miller, R., Weeks, C.M. and Dorset, D.L., Crystallography of Linear Molecular Binary Solids. X-Ray Crystal Structure of A Cholesteryl Myristate/Cholesteryl Pendadecanoate Solid Solution, Journal of Physical Chemistry, 100, 23, 9842-9847 (1996).

  2. McCourt, M.P., Ashraf, K., Miller, R., Weeks, C.M. Pangborn, W., and Dorset, D.L., X-Ray Crystal Structures of Angiotoxic Oxidized Cholesterols: 7-Ketocholesterol and 25-Hydroxycholesterol, J. Lipid Res. 38, 47-54 (1997).
  1. McCourt, M.P., Miller, R. Weeks, C.M. Hauptman, H., and Dorset, D.L., Ab Initio Structure Determination of Poly (1-butene) and Poly (Y-caprolactone) from Electron Diffraction Data Using the Minimal Principle, in preparation.
  1. McCourt, M.P. and Jacyno, J., Molecular Modelilng Studies of the Nicotinic Pharmacophore, MLA, Tubocurarine at the AchR receptor, SUNY AB Med. Chem. Symposium, (1997).
  1. McCourt, M.P., Lakshaman, M., Liu, Y., and Kragie, L., Computer Graphics Modeling of the Iodothyronine and Amino Acid Transport Site in Mouse Neuroblastoma Cells, Molecular Endocrinology Society Publications (1997).
  1. McCourt, M.P., and Dorset, D.L., Structural Determination of C37 Paraffin from Electron Diffraction Data Using the Minimal Principle (1997).
  1. McCourt, M.P. and Dorset, D.L., Adapting DIRDIF to solve polymer structures using electron diffraction data, Ultramicroscopy, (1997).

  2. McCourt, M.P., Computational Studies of Oxysterols: Development of an Electrostatic Pharmacophore Model for Oxysterol Inhibition of HMG-CoA Reductase, Theochem, ACA Meeting publication, (1997).
  1. McCourt, M.P. and Dorset, D.L., Phase extension of data sets using the Sayre Equation, Ultramicroscopy, (1997).
  1. Dorset, D.L., and McCourt, M.P., Prospects for the direct Electron Crystallograplhic Determination of Zeolite Structures, Microsc. Res. Techn. 36, 212-223 (1997).
  1. Dorset D.L. and McCourt, M.P., Fiber Diffraction as a Useful Supplement to Single Crystal Electron Diffraction Data in the Direct Three-Dimensional Structure Analysis of Polymers, J. Macromol. Sci.-Phys., B36, 301-313 (1997).
  1. Dorset, D.L., and McCourt, M.P., Direct Phase Determination for Polymer Fiber X-Ray Data  the Structure of Poly (tetramethyl-p-silphenylene siloxane) Polymer 38, 1985-1988 (1997).
  1. McCourt, M.P., and Dorset, D.L., The Utility of Molecular Modeling as a Criterion for Polymer Structure Determination in Conjunction with Direct Methods, ACS, Div. Polym. Chem, Inc., Polymer Preprints 38 (2), 66. (Invited)
  1. Dorset, D.L., McCourt, M.P., Li, G. and Voight-Martin, I.G., Electron Crystallography of Small Organic Molecules – Criteria for Data Collection and Strategies for Structure Solution, J. Appl. Cryst. 31, 544-553 (1998).
  1. Dorset, D.L., McCourt, M.P., Kopp, S., Schumacher, M., Ohihara, T., and Lotz, B. Isotatctic Polypropylene, B-Phase: A Study in Frustration, Polymer, 39, 6331-6337 (1998).

  2. Dorset, D.L. and McCourt, M.P., Direct Methods of Structure Analysis in Polymer Crystallography, Advances in X-ray Analysis, Vol. 41, 1999.
  1. Dorset, D.L., and McCourt, M.P., Phase Determination in Protein X-ray Crystallography at Low Resolution- 6.0  A Data from Rubredoxin Via the Pseudoatom Glob Approximation.  Z. Krist., 214, 735-738 (1999).
  1. Dorset, D.L. and McCourt, M.P., Predicting the Missing Cone in Protein Crystallography Amplitudes From a Structure with High Density Solvent.  Z. Krist., 214, 735-739 (1999).
  1. Dorset, D.L. and McCourt, M.P., Restoration of the Missing Cone Protein Electron Crystallography by Direct Methods: Bacteriorhodopsin. Z. Krist, 214, 803-807 (1999).
  1. McCourt, M.P. and Jordan, M.J., Computational and Crystallographic Analysis of N’ and N’N’ Substituted Hydroxyureas; ECSC 2000, Award in Biochemistry.

  2. McCourt, M.P., Starowitz, J. and Pangborn, W., Crystallographic Analysis of 19-Beta-Hydroxy, ECSC 2000.

  3. McCourt, M.P., and Killion, J., Santher, S. and Green R., Use of Modified Cantharadin Analogues as a Probe for Specific Design of HEP-G2 Targeted Anti-Cancer Agent. ECSC 2001.
  1. McCourt, M.P., Hominik, D. and  Koyack, M., Design of New MTT Assay for the Direct Measurement of Cantharadin Effectiveness in HEP-G2 and HL-60 Cell Lines. ECSC 2002.
  1. Aricidiacano, C and Mc Court, MP., Computational Studies of Plant GrowthStimulator Molecule., North East regional ACs Meeting, Fall 2004.
  1. Switala,B., King, J., Mack, K., Ashby, J and McCourt, M.P., Computational Studiesof Cantharidin Analogs Targeting Hep-G2 Cell Lines: Defining the ElectrostaticPharmacophore. North East regional ACS Meeting, Fall 2004.
  1. Nethercott, MJ, McCourt, MP, Binary Phase Behavior and Co-Solubility Studies of7-beta hydroxycholesterol/cholesterol, 20-alpha hydroxycholesterol/cholesterol and20-alpha hydroxycholesterol/7beta hydroxycholesterol. Submitted BBA. (2006)
  1. Netherocott, MJ, Mc Court, MP, Binary Phase behavior of Cytotoxic Oxysterols,7-beta hydroxycholesterol, 20 alpha hydroxyl cholesterol, cholestane triol,7-ketocholesterol and 25 hydroxycholesterol in binary combinations of co-solubilityStudies  using DSC to predict structure and packing activity as a function ofConcentration. Submitted J. Lipid Research. (2006)
  1. Nethercott, MJ and McCourt, MP, Cosolubility studies of binary combinations ofSaturated cholesteryl esters. (in preparation).
  1. Nethercott, MJ and McCourt, MP.  Cosolubility studies of binary combinations ofUnsaturated cholesteryl esters (in preparation)
  1. Mietlicki, E and McCourt, MP, Modeling the Lipoprotein Lipase and Apo-CIIBinding Site. (in preparation)

Presentations, Chapters, and Abstracts

  1. Cody, V., Luft, J. and McCourt, M.P., Hydrogen Bonding and Crystal Packing Interactions of Triphenylphosphine Oxide-flavonoid 2:1 Co-crystal Complexes, American Crystallographic Association meeting, New Orleans, LA, April (1990).

  2. McCourt, M.P. and Cody, V., Comparison of the Active Site Interactions of Two Lipophilic Adamantyl Antifoliates with Bacterial and Avian Dihydrofolate Reductase, American Association for Cancer Research Symposium, Washington, DC, May (1990).

  3. McCourt, M.P. and Cody, V., A Molecular Mechanics and Graphics Modeling Study Comparing the Binding of Two Lipophilic Antifoliates in the Active Sites of Bacterial and Avian Dihydrofolate Reductase, 31st Annual Medicinal Chemistry Symposium, SUNYAB, Buffalo, NY, June (1990).

  4. McCourt, M.P. and Cody, V., Optimization of Two Lipophilic Antifoliates as an Active Site Probe of Binding in Dihydrofolate Reductase from Two Species, Second World Congress of Theoretical Organic Chemistry, Toronto, Canada, July (1990).

  5. McCourt, M.P., Jensen, E., and Cody, V., Conformational Analysis of a Series of Cardioactive Inotropic Bipyridines, Workshop of Desktop Molecular Visualization, Bethesda, MD, August (1990). 

  6. McCourt, M.P., Cody, V. and Kalman, T.I., Probing the Active Site Channel of the Human Dihydrofolate Reductase Ternary Complex Using Novel Aminopterin and Methotextrate Analogues, American Association of Cancer Research Meeting, Houston, Texas, May (1991).

  7. Cody, V. and McCourt, M.P., Probing Active Site Surfaces: Comparison of Molecular Mechanics Modeling Studies Using Force feedback, American Crystallographic Association Meeting, Toledo, Ohio, July (1991).

  8. McCourt, M.P. and Cody, V., Computational Studies of an Arg-70 to Lys-70 Mutation in Human Dihydrofolate Reductase, 83rd Annual Meeting of the American Assn. For Cancer Research, San Diego, CA, May (1992).

  9. McCourt, M.P, and Dorset, D.L., Dynamical Scattering and the Direct Phasing Electron Diffraction Intensities, American Crystallographic Association Meeting, Pittsburgh, PA, August (1992) (Invited).

  10. McCourt, M.P., Strong, P., Pangborn, W., and Dorset, D.L., Structural Determination and Packing analysis of a Cholesteryl Caprate/Cholesteryl Laurate Solid Solution, Biophysical Society Annual Meeting, Washington, D.C., February (1993).

  11. Dorset, D.L. and McCourt, M.P., Direct Phase Determination and Refinement in the Electron Crystallography of Small Structures, Microscopy Society of America 51st Annual Meeting, Cincinnati, OH, August (1993) (Invited).

  12. Tivol, W.F., Turner, J.N., McCourt, M.P., and Dorset, D.L., Electron Diffraction of Copper Phthalocyanine on the HJEM, MSA Meeting, Cincinnati, OH, August (1993).

  13. Dorset, D.L., and McCourt, M.P., Direct Phasing in Electron Crystallography, XVI International Congress and General Assembly, International Union of Crystallography, Beijing, China, August (1993).

  14. Dorset, D.L., McCourt, M.P., and Kopp, S., Direct Three-Dimensional Electron Crystallographic Determination of Polymer Structure, American Physical Society Meeting, Pittsburgh, PA, March (1994).

  15. McCourt, M.P., Li, N., Pangborn, W., Miller, R., Weeks, C.M. and Dorset, D.L., Shake-and-Bake A Initio Structure Determination and Packing Analysis of a Cholesteryl Myristate/Cholesteryl Pentadecanoate Solid Solution, American Crystallographic Association Meeting, Atlanta, GA, June (1994).

  16. McCourt, M.P., Jacyno, J.M. and Benn, M.H., Studies of the Nicotonic Pharmacophore: Molecular Modeling Study of Metyhllcaconitine, Tubucurarine and DMAC, Med. Chem.Symposium, SUNY at Buffalo, May (1994).

  17. McCourt, M.P., Lakshmanan, M. and Kragie L., Thyroid Hormones and Bensodiazepin Structural Homology and Binding Site Interactions, Med. Chem. Symposium, SUNY at Buffalo, May (1994).

  18. Lakshmanan, M., McCourt, M.P., Lui, Y. and Kragie, L., Thyroid Hormone Plasma Membrane Transport; Strucutural Homology and Binding Site Interactions with Amino Acids and Benzodiazepines, American Thyroid Association, Chicago, IL, September (1994).

  19. McCourt, M.P., Kragie, L. and Lakshmanan, M., Drug Design of Inhibitors of the Iodothyronine Transport Site, Invited Speaker Canisius College, February (1995).

  20. Kragie, L., McCourt, M.P., Lakshmanan, M., and Lui, Y., Modeling the Iodothyronine and Amino Acid Transport Sites in Mouse Neuroblastoma Cells, Endocrine Society, Washington, D.C., June (1995).

  21. McCourt, M.P., Li, N., Pangborn, W., Ashraf, K., Miller, R., Weeks, C.M. and Dorset, D.L., Crystal Structures of Oxysterols: A Basis for Their Cytotoxicity, American Crystallographic Association Meeting, Montreal, Quebec, Canada, July (1995).

  22. Graham, W.A., Britten, A. and McCourt, M.P., Crystal Structure Analysis and Molecular Modeling of Oxysterols and Cholesterol: Relevance to Membrane Integrity and Sickle Cell Disease, Sigma Xi Student Research Competition, SUNYAB, April (1996).

  23. McCourt, M.P., Model Fitting: A Criterion for Polymer Structure Identification after Direct Methods, International Union of Crystallography Meeting (Invited), Seattle, WA, August(1996).

  24. McCourt, M.P., The Utility of Molecular Modelling as a Criterion for Polymer Structure determination in Conduction with Direct Methods, ACS Meeting, Las Vegas, NE (Invited), September (1997).

  25. McCourt, M.P., The Pseudoatom Approach to Protein Structure Determination, IUCR Meeting, Glasgow, Scotland, (Invited), August (1999).

  26. Starowitz, J. and McCourt, M.P., Molecular Modeling and X-Ray Crystallography of Cholesteryl Ester Binary Solid Solutions, ACA Meeting, Buffalo, NY, May (1999).

  27. Chlebowski, M., Holovics, T., Killion, J., Krause, J. and McCourt, M.P., The Acid Catalyzed Dehydration of 2-Methylcyclohexanol: A Re-examination, ECSC, March (2000).

  28. Jordan, M. and McCourt, M.P., Development of a Pharmacophore for Substituted Hydroxyureas. ECSC, March (2000).

  29. Starowitz, J. and McCourt, M.P., Computational and Crystallographic Studies of Oxysterols.  ECSC, March (2000).

  30. Killion, J., Santher, S., Green, R. and McCourt, M.P.,  Effects of Cantharadin Analogues on Cancer Cells as Measured by the MTT Assay, ECSC, March (2001).

  31. Hominik, D., Koyack,M. and McCourt, M.P., Newly Designated MTT Assay for Measuring Cantharadin Activity, ECSC, March (2002).

  32. Bowman, A., Haedicke, I., Lechanski, J., Turnball, A. and McCourt, M.P., Comparative Computational Analysis of Dihydrofolate Reductase Inhibitors Targeting pcDHFR, ECSC, March (2003).

  33. Ashby, J. Mack, K, Pallone, S, Lindeman, L., Switala, B., and McCourt, MP,  Structural Modification of Cantharadin Analogs and the Impact on Optimization Geometry, ACS Rochester Meeting April 2004.

  34. Mack, K., Ashby, J., King, J., Switala, B., McCourt, MP, Calculation of the Charge Differences as a result of Structural Modifications, ECSC, Manhattan College, March 2004.

  35. Aricidiacano, C. and McCourt, MP., Molecular Modeling of Auxin and Auxin Like Molecules: Development of a Plant Growth Stimulator.  ECSC, April 2005

  36. Ashby, J., Mack, K., Switala, B., Pallone, S. and McCourt, MP., The role of the Bridgehead Atom in Defining the Electrostatic Pharmacophore of Cantharadin Analogs.  ECSC.  April 2005.

  37. McCourt, MP.  Towards a new direction for the AIDS Cocktail.  Development of a synthetic pathway for d-substituted hydroxyureas. Structure Based Drug Design. Boston, MA. March 2005.

  38. McCourt, MP and Nethercott, MJ, Structural Studies of Atherosclerotic Plaque. Cheminformatics. Philadelphia, Pa. May 2006.

  39. McCourt, MP (Invited) Participant in pre-seed Business development Conference at Cornell, April 2006.

  40. Nethercott, MJ and McCourt, MP. Thermodynamic Studies of Binary Combinations of Oxysterols. ACS MARM, Hershey Pa. June 2006

  41. Mietlicki, E and McCourt, MP, Lipoprotein Lipase and binding interactions with its cofactorApo-CII. ACS MARM, Hershey, Pa June 2006.

Current Research

  • Computational Drug Design
  • Inhibitors of PP2A
  • AIDS disubstituted hydroxy ureas
  • Structural Studies of lipids, oxidized cholesterols and cholesterol esters

Educational Background

  • Ph.D., Chemistry (1988). SUNY at Buffalo.
    The thesis concerned writing integrals for semi-empirical programs that were rotationally invariant.
  • M.A., History (1984). SUNY at Buffalo.
    The thesis studied technology transfer to the Soviet Union and the impact on cultural issues.
  • B.A/B.S., Chemistry/History (1983). SUNY at Buffalo.