Journal Article

PUBDB-2023-07453

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water

He, L.CFEL*Extern*XFEL.EU* ; Tomaník, L. ; Malerz, S.Extern* ; Trinter, F.Extern*XFEL.EU* ; Trippel, S.CFEL*XFEL.EU*DESY* ; Belina, M. ; Slavicek, P. (Corresponding author)Extern*XFEL.EU* ; Winter, B. (Corresponding author)Extern* ; Küpper, J. (Corresponding author)CFEL*XFEL.EU*DESY*

2023
ACS Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jpclett.3c01763  doi:10.3204/PUBDB-2023-07453

Abstract: 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.

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Contributing Institute(s):

1. CFEL-CMI (FS-CFEL-CMI)
2. PETRA-S (FS-PETRA-S)
3. DOOR-User (DOOR ; HAS-User)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
4. COMOTION - Controlling the Motion of Complex Molecules and Particles (614507) (614507)
5. AQUACHIRAL - Chiral aqueous-phase chemistry (883759) (883759)
6. DFG project 194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)

Experiment(s):

1. PETRA Beamline P04 (PETRA III)

Appears in the scientific report 2023

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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