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000599503 1001_ $$0P:(DE-H253)PIP1081973$$aHe, Lanhai$$b0
000599503 245__ $$aSpecific versus Nonspecific Solvent Interactions of a Biomolecule in Water
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000599503 520__ $$aSolvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems reveal microscopic details of such interactions. We uncover a specific hydrogen-bonding motif of the biomolecular building block indole (C8H7N), tryptophan’s chromophore, in water: a strong localized N–H···OH2 hydrogen bond, alongside unstructured solvent interactions. This insight is revealed from a combined experimental and theoretical analysis of the electronic structure of indole in aqueous solution. We recorded the complete X-ray photoemission and Auger spectrum of aqueous-phase indole, quantitatively explaining all peaks through ab initio modeling. The efficient and accurate technique for modeling valence and core photoemission spectra involves the maximum-overlap method and the nonequilibrium polarizable-continuum model. A two-hole electron-population analysis quantitatively describes the Auger spectra. Core–electron binding energies for nitrogen and carbon highlight the specific interaction with a hydrogen-bonded water molecule at the N–H group and otherwisenonspecific solvent interactions.
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000599503 7001_ $$0P:(DE-HGF)0$$aTomaník, Lukáš$$b1
000599503 7001_ $$0P:(DE-H253)PIP1086917$$aMalerz, Sebastian$$b2
000599503 7001_ $$0P:(DE-H253)PIP1017364$$aTrinter, Florian$$b3
000599503 7001_ $$0P:(DE-H253)PIP1013309$$aTrippel, Sebastian$$b4
000599503 7001_ $$0P:(DE-HGF)0$$aBelina, Michal$$b5
000599503 7001_ $$0P:(DE-H253)PIP1102083$$aSlavicek, Petr$$b6$$eCorresponding author
000599503 7001_ $$0P:(DE-H253)PIP1023483$$aWinter, Bernd$$b7$$eCorresponding author
000599503 7001_ $$0P:(DE-H253)PIP1012175$$aKüpper, Jochen$$b8$$eCorresponding author$$udesy
000599503 773__ $$0PERI:(DE-600)2522838-9$$a10.1021/acs.jpclett.3c01763$$gVol. 14, no. 46, p. 10499 - 10508$$n46$$p10499 - 10508$$tThe journal of physical chemistry letters$$v14$$x1948-7185$$y2023
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