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Protein electrospray ionization(ESI)mass spectrometry(MS)-based techniques are widely used in structural prot eomics and pharmacokinetics.However,mass spectrometry cannot provide high-resolution structural determinants of proteins in atomistic level.In my talk,I will show you how molecular simulation-based techniques can help on the structural prediction of proteins in MS,and on the multi-scale understanding of the structural and dynamic features of proteins in the gas phase.