Home > Publications database > Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water > print

001     599503
005     20250715173152.0
024 7 _ |a 10.1021/acs.jpclett.3c01763
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100 1 _ |a He, Lanhai
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245 _ _ |a Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water
260 _ _ |a Washington, DC
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520 _ _ |a 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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700 1 _ |a Tomaník, Lukáš
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700 1 _ |a Malerz, Sebastian
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700 1 _ |a Trinter, Florian
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700 1 _ |a Trippel, Sebastian
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700 1 _ |a Belina, Michal
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700 1 _ |a Slavicek, Petr
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700 1 _ |a Winter, Bernd
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700 1 _ |a Küpper, Jochen
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773 _ _ |a 10.1021/acs.jpclett.3c01763
|g Vol. 14, no. 46, p. 10499 - 10508
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856 4 _ |u https://pubs.acs.org/doi/full/10.1021/acs.jpclett.3c01763
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