Structure and dynamics of molecules of pharmaceutical interest in gas phase and in aqueous phase

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.