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The role of electrostatics and packing in protein folding and molecular association was assessed in different biomolecular systems. A continuum electrostatic model was applied to long-range electrostatic effects in the binding of human carbonic anhydrase II to a sulfonamide inhibitor. The effect of chemically modifying lysine e-amino groups was computed, and the average calculated value showed good agreement with experimental results determined by capillary electrophoresis. In a second study, the continuum model was used to analyze all the electrostatic interactions in the Zif268 protein-DNA complex. The net electrostatic effect was unfavorable to binding, although many individual groups or group pairs had a favorable effect, and the residues most unfavorable to binding correspond to those thought to be important for specificity. Also,...
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1994.
This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.