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Simulation and Analysis of Antibody Aggregation on Cell Surfaces Using Motion Planning and Graph Analysis by Kasra Manavi; Bridget S. Wilson; Lydia Tapia is a scholarly article available to read on EtoBox.

What is Simulation and Analysis of Antibody Aggregation on Cell Surfaces Using Motion Planning and Graph Analysis about?

IgE antibodies bound to cell-surface receptors, Fc RI, crosslink through the binding of antigens on the cell surface. This formation of aggregates is what simulates mast cells and basophils in order to initiate an allergic response. Experimental studies have shown that the spatial organization of aggregated IgE-Fc RI complexes affect transmembrane signaling that initiate these responses. About 1,500 Americans die each year from anaphylatic shock caused by these aggregations.The methods we present in this paper address modeling and analyzing this critical molecular data. First, we developed 3D models of a trivalent antigen and IgE-Fc RI complex binding using relaxed constraints. Simplified models were generated from all-atom structures to reduce the complexity of the geometry and are simulated on a plane to capture movement of antibodies on the cell surface. This reduces the computational complexity of the simulation to a rigid body problem, often addressed in motion planning. Motions and resulting aggregations are extracted from Monte Carlo simulations with kinetic rates derived from experiments. In order to analyze the resulting structures, we introduce techniques to map 3D molecu

Author

Kasra Manavi; Bridget S. Wilson; Lydia Tapia

Publisher

ACM

Published

2012

Language

EN