The origin and the magnitude of the charge in a macroion is a critical question in mass spectrometry coupled to electrospray ionization and other droplet-based ionization techniques.<br/>Molecular simulations have revealed the general solvation motifs of a macroion in a droplet. These motifs include a ``pearl-necklace'' solvent distribution along a linear macroion, extrusion of a linear  macroion from a droplet and ``thorny'' solvent distribution surrounding a macroion regardless of its globular or extended conformation. The conditions for the various solvation patterns will be presented using a computationally derived ``phase diagram'' of the interactions and the role of the solvation patterns in the charging mechanism of the macroions will be examined.<br/>

Role of macroion-droplet interactions in the charge state of macromolecules

2019 Fall National Meeting

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