Ph.D Poster Presentation at The American Indian and Engineering Society National Conference Winner

It is estimated than up to 40% of the world's population suffers from allergies. A primary mediator for allergies is the aggregation of antigens and IgE antibodies bound to cell surface receptor FceRI. Antibody/antigen aggregate formation causes stimulation of mast cells and basophils, initiating degranulation and releasing immune mediators that produce an allergic response. Understanding the shape and structure of aggregates can provide critical insights into allergic response. We have developed methods to geometrically model, simulate and analyze antibody aggregation that are inspired by rigid body robotic motion simulations. Our method is based on 3D models of allergens and IgE-FceRI complexes and simulates the aggregation process using biological constraints. Our technique can handle the large size and number of molecules involved in aggregation, providing an advantage over traditional simulations such as molecular dynamics and coarse grained energetic models. We simulated a variety of antigens and focused our analysis on binding probability and correlations resulting from steric hindrances. We are currently working on comparing those results to experimental data. We are able to show that the model is well suited to study real world allergen/receptor aggregate structures. The use of 3D geometry allows us to simulate a vast array of allergen structures and include relevant structural data, increasing the accuracy of our simulation.