TY  - JOUR
AU  - He, Lanhai
AU  - Tomaník, Lukáš
AU  - Malerz, Sebastian
AU  - Trinter, Florian
AU  - Trippel, Sebastian
AU  - Belina, Michal
AU  - Slavicek, Petr
AU  - Winter, Bernd
AU  - Küpper, Jochen
TI  - Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water
JO  - The journal of physical chemistry letters
VL  - 14
IS  - 46
SN  - 1948-7185
CY  - Washington, DC
PB  - ACS
M1  - PUBDB-2023-07453
SP  - 10499 - 10508
PY  - 2023
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 37970807
UR  - <Go to ISI:>//WOS:001141297100001
DO  - DOI:10.1021/acs.jpclett.3c01763
UR  - https://bib-pubdb1.desy.de/record/599503
ER  -