Complexation of Green and Red Kaede Fluorescent Protein Chromophores by a Zwitterion to Probe Electrostatic and Induction Field Effects

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Fältnamn	Indikatorer	Metadata
000		03228naa a2200397 4500
001		oai:DiVA.org:su-203504
003		SwePub
008		220404s2022 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-2035042 URI
024	7	a https://doi.org/10.1021/acs.jpca.1c106282 DOI
040		a (SwePub)su
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Ashworth, Eleanor K.4 aut
245	1 0	a Complexation of Green and Red Kaede Fluorescent Protein Chromophores by a Zwitterion to Probe Electrostatic and Induction Field Effects
264		c 2022-02-09
264	1	b American Chemical Society (ACS),c 2022
338		a print2 rdacarrier
520		a The photophysics of green fluorescent protein (GFP) and red Kaede fluorescent protein (rKFP) are defined by the intrinsic properties of the light-absorbing chromophore and its interaction with the protein binding pocket. This work deploys photodissociation action spectroscopy to probe the absorption profiles for a series of synthetic GFP and rKFP chromophores as the bare anions and as complexes with the betaine zwitterion, which is assumed as a model for dipole microsolvation. Electronic structure calculations and energy decomposition analysis using Symmetry-Adapted Perturbation Theory are used to characterize gas-phase structures and complex cohesion forces. The calculations reveal a preponderance for coordination of betaine to the phenoxide deprotonation site predominantly through electrostatic forces. Calculations using the STEOM-DLPNO-CCSD method are able to reproduce absolute and relative vertical excitation energies for the bare anions and anion–betaine complexes. On the other hand, treatment of the betaine molecule with a point-charge model, in which the charges are computed from some common electron density population analysis schemes, show that just electrostatic and point-charge induction interactions are unable to account for the betaine-induced spectral shift. The present methodology could be applied to investigate cluster forces and optical properties in other gas-phase ion–zwitterion complexes.
650	7	a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe
650	7	a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng
650	7	a NATURVETENSKAPx Fysikx Atom- och molekylfysik och optik0 (SwePub)103022 hsv//swe
650	7	a NATURAL SCIENCESx Physical Sciencesx Atom and Molecular Physics and Optics0 (SwePub)103022 hsv//eng
700	1	a Stockett, Mark H.u Stockholms universitet,Fysikum4 aut0 (Swepub:su)mstoc
700	1	a Kjaer, Christina4 aut
700	1	a Page, Philip C. Bulman4 aut
700	1	a Meech, Stephen R.4 aut
700	1	a Nielsen, Steen Brondsted4 aut
700	1	a Bull, James N.4 aut
710	2	a Stockholms universitetb Fysikum4 org
773	0	t Journal of Physical Chemistry Ad : American Chemical Society (ACS)g 126:7, s. 1158-1167q 126:7<1158-1167x 1089-5639x 1520-5215
856	4	u https://doi.org/10.1021/acs.jpca.1c10628y Fulltext
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-203504
856	4 8	u https://doi.org/10.1021/acs.jpca.1c10628

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Av författaren/redakt...: Ashworth, Eleano ...; Stockett, Mark H ...; Kjaer, Christina; Page, Philip C. ...; Meech, Stephen R ...; Nielsen, Steen B ...; visa fler...; Bull, James N.; visa färre...

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