Abstract
Flexible structures of small isolated biomolecules of pharmaceutical interest can be investigated by means of infrared spectroscopy coupled to mass spectrometry, spectroscopy and quantum calculations. Gas-phase studies then offer the possibility of scrutinizing weak interactions established between molecular partners in the absence of any competition with a surrounding solvent. The introduction of pharmacophoric parameters makes it possible to connect structure and bioactivity. In order to come closer to realistic biological conditions, it is possible to link gas-phase properties to those in an aqueous environment at room temperature.
Published Version
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