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Supercomputing Structures of Intrinsically Disordered Proteins

Researchers using the Titan supercomputer at ORNL have created the most accurate 3D model yet of an intrinsically disordered protein, revealing the ensemble of its atomic-level structures. The combination of neutron scattering experiments and simulation is very powerful,” Petridis said. “Validation of the simulations by comparison to neutron scattering experiments is essential to have confidence in the simulation results. The validated simulations can then provide detailed information that is not directly obtained by experiments.”