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Dr. Victor Padilla-Sanchez (Washington Metropolitan University)
Structural analysis of proteins has been facilitated by the Protein Data Bank which stores protein structures obtained by X-rays and other methods. Nevertheless, analysis of macromolecular complexes has been hampered by the lack of computational power and structural information about big conglomerates of proteins like entire viruses or infection processes because regular computers do not have enough power to handle these complexes. I am using XSEDE (Extreme Science and Engineering Discovery Environment) resources to achieve these goals including the use of supercomputers like Frontera and Bridges-2 EM. These supercomputers have opened the way for structure-function analysis of macromolecular complexes including the first bacteriophage t4 structural model at atomic resolution built with pdb files, t4 virus infection structural model (~ 1 billion atoms), phi29 virus structural model, SARS-CoV-2 virus and COVID19 infection model at atomic resolution. These macromolecular complexes structures are extremely useful to study biomedical applications e.g vaccine development where studies are using bacteriophage t4 display to produce vaccines against COVID19.