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Simulation-experiment material design paradigm flow-chart. Sequences of the form [(GVGVP)(GXGVP)(GVGVP)]n are simulated with extensive Replica Exchange Molecular Dynamics simulations to identify molecular mechanisms of structural transitions. This yields a basis for a library of available sequences to instruct experimental design. Recombinant DNA technology is used to synthesize proteins in vitro, feeding back into the simulation-experiment design loop.
