Hydrogen bonding properties of water directly influence the structure(s) of bulk water, water clusters, and water molecules trapped in confined environments. Ions formed by electrospray ionization experience transitions from bulk water, water clusters and confined environments; consequently, the structure(s)/conformation(s) of hydrated biomolecule ions generated by ESI are strongly influenced by H-bond interactions (both donor and acceptor types). The question becomes---how do these transitions affect the structure/conformational of the biomolecule, and how do these same transitions affect the structure of water? Here, we present results from a series of cryo-ion mobility-mass spectrometry (c-IMMS) studies that provide new insights regarding these questions. The experimental studies focus on small molecules, model peptides and proteins solvated by limited numbers (fewer than &lt;200) of water molecules. The experimental studies are compared to molecular dynamics simulations for peptide ions trapped in evaporating nano-droplets transitioning from several thousand water molecules to dry gas-phase ions.

Ions from solution to the gas phase: Effects of solvent on the final structure

2019 Fall National Meeting

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