%0 Journal Article
%A He, Lanhai
%A Tomaník, Lukáš
%A Malerz, Sebastian
%A Trinter, Florian
%A Trippel, Sebastian
%A Belina, Michal
%A Slavicek, Petr
%A Winter, Bernd
%A Küpper, Jochen
%T Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water
%J The journal of physical chemistry letters
%V 14
%N 46
%@ 1948-7185
%C Washington, DC
%I ACS
%M PUBDB-2023-07453
%P 10499 - 10508
%D 2023
%X Solvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems reveal microscopic details of such interactions. We uncover a specific hydrogen-bonding motif of the biomolecular building block indole (C8H7N), tryptophan’s chromophore, in water: a strong localized N–H···OH2 hydrogen bond, alongside unstructured solvent interactions. This insight is revealed from a combined experimental and theoretical analysis of the electronic structure of indole in aqueous solution. We recorded the complete X-ray photoemission and Auger spectrum of aqueous-phase indole, quantitatively explaining all peaks through ab initio modeling. The efficient and accurate technique for modeling valence and core photoemission spectra involves the maximum-overlap method and the nonequilibrium polarizable-continuum model. A two-hole electron-population analysis quantitatively describes the Auger spectra. Core–electron binding energies for nitrogen and carbon highlight the specific interaction with a hydrogen-bonded water molecule at the N–H group and otherwisenonspecific solvent interactions.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 37970807
%U <Go to ISI:>//WOS:001141297100001
%R 10.1021/acs.jpclett.3c01763
%U https://bib-pubdb1.desy.de/record/599503