Analyzing Disease-Associated Protein Structures with Visual Analytics

Protein function is related to protein structure, and understanding disease-associated structural changes is critical both to understanding protein-mediated illness and to developing clinical therapies. We have developed a visual analytics tool called ContactWalker that uses molecular dynamics simulations to investigate the structural and physical differences between wild type and disease-associated protein structures. This tool has been used successfully to characterize the effects of the disease ataxia with vitamin E deficiency (AVED). We are now beginning to investigate mutations to other disease-associated proteins including the tumor suppressor protein p53.