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Journal Article

Going clean: structure and dynamics of peptides in the gas phase and paths to solvation


Baldauf,  Carsten
Theory, Fritz Haber Institute, Max Planck Society;

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Baldauf, C., & Rossi, M. (2015). Going clean: structure and dynamics of peptides in the gas phase and paths to solvation. Journal of Physics: Condensed Matter, 27(49): 493002. doi:10.1088/0953-8984/27/49/493002.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-35B8-9
The gas phase is an artificial environment for biomolecules that has gained much attention both experimentally and theoretically due to its unique characteristic of providing a clean room environment for the comparison between theory and experiment. In this review we give an overview mainly on first-principles simulations of isolated peptides and the initial steps of their interactions with ions and solvent molecules: a bottom up approach to the complexity of biological environments. We focus on the accuracy of different methods to explore the conformational space, the connections between theory and experiment regarding collision cross section evaluations and (anharmonic) vibrational spectra, and the challenges faced in this field.