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Molecular Modelling Software Development Team

  People Research Projects Publications Contact Support UNB Faculty of Computer Science

The Molecular Modelling Software Development Team consists of faculty and graduate students in the Faculty of Computer Science and the Department of Chemistry at the University of New Brunswick who are doing research in the area of rational drug design. Our members have interests in such diverse fields as: Information Systems, Software Engineering, Visual Programming, Molecular Modelling and Computational Chemistry.

Members of this team normally are working towards undergraduate and graduate degrees in Computer Science, Chemistry or Biochemistry, and all research projects are interdisciplinary.

People


  • Graduate Students:
    • Eric Tucker, MCS Candidate

  • Alumni:
    • Mathieu Castonguay, BSc., currently attending medical school at Dalhousie University.
    • David Norman, BSc., currently pursuing a graduate degree at UNB.
    • Stephen Vaughan, BSc., currently attending medical school at Memorial University.
    • Jamie Gamble, BCS, currently pursuing an economics degree at Memorial University.
    • John T.C. O'Neill, BCS MCS, currently a software architect in private industry.
    • Olivier Spet, MCS, currently a software engineer in Nice, France.

Research Projects


  1. We are currently developing a visual programming tool, Apt Apprentice, that is designed to aid end-user programmers learn computer programming with a particular focus on students taking interdisciplinary studies. This is an area of growing concern as the number of end-user programmers is expected to outstrip professionals 26:1 by the year 2010. A proof of concept implementation has been developed and the research team is currently working on developing a full-fledged prototype in order to conduct formal usability studies.

Papers, Presentations, Posters and other Publications


  1. Andrews, C., Cooper, R., Visual algorithm development for chemistry. Pacifichem Symposium on Visualization in Chemistry for the Major and the Non-Science, Waikiki, HO, December 15-22, 2005.

  2. Andrews, C., Cooper R., A student programming tool. Proceedings of the 29th APICS conference, Acadia, NS, 2005

  3. Andrews, C., Cooper, R., Algorithmic Development In Apt Apprentice. Gordon Research Conference: "Visualization in Science & Education", Queen's College, EN, July 3-8, 2005 (Accepted but not presented)

  4. Cooper, R., Andrews, C., Chemistry/Computer Science Interdisciplinary Studies. Information Technology Center Research Exposition, July 2005.

  5. Andrews, C., Cooper, R., Deslongchamps, G., Spet, O., The Visualization of Linear Algebra Algorithms In Apt Apprentice. Proceedings of ICCS 2005 , V.S. Sunderam et al. (Eds.), LNCS , Vol 3514, pp. 1011-1018, Springer-Verlag, Berlin, 2005.

  6. Spet, O., Development of an Object-Oriented Vector Machine. MCS Thesis, Univeristy of New Brunswick, April 2005

  7. Andrews C., Cooper R., Anderson T., Spet O., QSAR Model Building in the Elucidation of Structural Requirements for Thrombin Inhibitors. Information Technology Center Research Exposition, Fredericton, June 2004

  8. Andrews, C.G., Cooper, R.H., Implementing Complex Modules in MOE. Chemical Modeling UGM, Montreal Que., May 2004

  9. Andrews, C., SVL as a Software Development Environment in QSAR Studies. MCS Thesis, University of New Brunswick, May 2003

  10. O'Neill, John, T.C., Building modules in the molecular operating environment with SVL. MCS Thesis, University of New Brunswick, May 2003

  11. Andrews C., Deschenes A., Cooper R. and Deslongchamps G., Biocomputing in Drug Design: Bridging the Disciplinary Gap with Web-Based Interactive Multimedia Courseware. Gordon Research Conference: "Computational Chemistry", Colby College, NH, June30-July 5, 2002

  12. Andrews C., Deschenes A., Cooper R., and Deslongchamps G., Biocomputing in Drug Design: Visualization of cross-disciplinary topics with web-based Flash multimedia courseware. Abstract, 85th CSC Conference, Vancouver, BC, June 1-5, 2002

  13. Andrews, C., Castonguay, M., Deschenes, A., Norman, D., Deslongchamps, G. and Cooper, R., "Biocomputing in Drug Design": Bridging the Disciplinary Gap with MOE and Web-Based Interactive Multimedia Courseware. Cambridge Healthtech Institute's Second Annual Conference On Structure-Based Drug Design, April 2002

  14. Andrews, C., Cooper, R., Deslongchamps, G. and O'Neill, C., Software Design Strategies For Computer-Assisted Drug Design In MOE. Cambridge Healthtech Institute's Second Annual Conference On Structure-Based Drug Design, April 2002

  15. Deslongchamps,G., Cooper, R., Biocomputing in Drug Design I: Bridging two disciplines with MOE, Flash and Maple. Gordon Research Conference: "Science Education and Visualization: International", Mt-Holyoke College, MA, Aug 5-10, 2001

Contact Us


Faculty of Computer Science University of New Brunswick
P.O. Box 4400
Fredericton, NB Canada
E3B 5A3

Office: ITB217
Phone:(506) 458-7721
E-mail: c.andrews@unb.ca or cooper@unb.ca


Support

Research and Software Support From:


Partial Student Support Provided By:

 


Last updated January 16, 2006 by C Andrews