{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["He L"],"funding":["Deutsche Forschungsgemeinschaft","European Research Council","National Natural Science Foundation of China","Seventh Framework Programme","Max-Planck-Gesellschaft","Grantov? Agentura Cesk? Republiky"],"pagination":["10499-10508"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10683073"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["14(46)"],"pubmed_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 (C<sub>8</sub>H<sub>7</sub>N), tryptophan's chromophore, in water: a strong localized N-H···OH<sub>2</sub> 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 <i>ab initio</i> 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 otherwise nonspecific solvent interactions."],"journal":["The journal of physical chemistry letters"],"pubmed_title":["Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water."],"pmcid":["PMC10683073"],"funding_grant_id":["614507","92261201","883759","21-26601X","EXC 2056 - 390715994","11704147"],"pubmed_authors":["Slavicek P","Trinter F","Trippel S","Kupper J","Belina M","He L","Winter B","Tomanik L","Malerz S"],"additional_accession":[]},"is_claimable":false,"name":"Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water.","description":"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 (C<sub>8</sub>H<sub>7</sub>N), tryptophan's chromophore, in water: a strong localized N-H···OH<sub>2</sub> 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 <i>ab initio</i> 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 otherwise nonspecific solvent interactions.","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Nov","modification":"2025-04-22T08:11:03.35Z","creation":"2025-02-19T04:44:02.578Z"},"accession":"S-EPMC10683073","cross_references":{"pubmed":["37970807"],"doi":["10.1021/acs.jpclett.3c01763"]}}