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Free keywords:
biomolecules, peptides, first-principles electronic structure, vibrational
spectroscopy, gas phase
Abstract:
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.
