GBP Binding Selectivity

While I was at Brown, I devised a new curriculum in Molecular Modeling, a curriculum that fused various aspects of computer science, computer graphics, biochemistry, physics and mathematics. This went on to serve as the model for the first undergraduate program in Computational Chemistry and Molecular Modeling in the nation, at Brown University under the supervision of William Suggs, my former adviser, and Franco Preparata, a CS Professor.

This was my senior honors project in molecular modeling. I worked with Dr. David Busath, who used to be a professor in the Physiology Department at Brown, but now calls Brigham Young University home. What my project does is use current computational chemistry software, such as Charmm 2.3 and Quanta 4.0, to attempt to model the interaction between the Ca++ specific binding site of Galactose Binding Protein and various charged ions, in order to make some hypotheses about why the site is specific for Ca++. Almost all of the computations were done on a SGI Indy workstation.

  • 3D Modeling of the systems using VRML
  • Some rendered stills of the systems
  • Some Sample Scripts that did the computations
  • Multimedia animations and movies
  • My undergraduate thesis