| Abstract
| - Molecular dynamics simulations of zwitterions of the Trp-cage protein in the gas phase show that the moststable ion in vacuo has preserved the charge locations acquired in solution. A direct comparison of the gasand solution-phase structures reveals that, despite the similarity in charge location, there is significant differencein the structures, with a substantial increase in hydrogen bonds and exposure of hydrophobic parts in the gasphase. The structure of the salt bridge in the gas phase is also much more stable than in the (experimental)solution structure.
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