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Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water

Spectroscopy in the terahertz frequency regime is a sensitive tool to probe solvation-induced effects in aqueous solutions. Yet, a systematic understanding of spectral lineshapes as a result of distinct solvation contributions remains terra incognita. We demonstrate that modularization of amino acids in terms of functional groups allows us to compute their distinct contributions to the total terahertz response. Introducing the molecular cross-correlation analysis method provides unique access to these site-specific contributions. Equivalent groups in different amino acids lead to look-alike spectral contributions, whereas side chains cause characteristic but additive complexities. Specifically, hydrophilic solvation of the zwitterionic groups in valine and glycine leads to similar terahertz responses which are fully decoupled from the side chain. The terahertz response due to H-bonding within the large hydrophobic solvation shell of valine turns out to be nearly indistinguishable from that in bulk water i...

Autoren:   Alexander Esser; Harald Forbert; Federico Sebastiani; Gerhard Schwaab; Martina Havenith; Dominik Marx
Journal:   Journal of Physical Chemistry B
Jahrgang:   2018
DOI:   10.1021/acs.jpcb.7b08563
Erscheinungsdatum:   18.01.2018
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