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Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties
Journal of computational chemistry, 2018-08, Vol.39 (22), p.1747-1756
Del Galdo, Sara
Mancini, Giordano
Daidone, Isabella
Zanetti Polzi, Laura
Amadei, Andrea
Barone, Vincenzo
2018
Volltextzugriff (PDF)
Details
Autor(en) / Beteiligte
Del Galdo, Sara
Mancini, Giordano
Daidone, Isabella
Zanetti Polzi, Laura
Amadei, Andrea
Barone, Vincenzo
Titel
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties
Ist Teil von
Journal of computational chemistry, 2018-08, Vol.39 (22), p.1747-1756
Ort / Verlag
United States: Wiley Subscription Services, Inc
Erscheinungsjahr
2018
Quelle
Wiley-Blackwell Journals
Beschreibungen/Notizen
The UV–vis spectrum of Tyrosine and its response to different backbone protonation states have been studied by applying the Perturbed Matrix Method (PMM) in conjunction with molecular dynamics (MD) simulations. Herein, we theoretically reproduce the UV–vis absorption spectrum of aqueous solution of Tyrosine in its zwitterionic, anionic and cationic forms, as well as of aqua‐p‐Cresol (i.e., the moiety that constitutes the side chain portion of Tyrosine). To achieve a better accuracy in the MD sampling, the Tyrosine Force Field (FF) parameters were derived de novo via quantum mechanical calculations. The UV–vis absorption spectra are computed considering the occurring electronic transitions in the vertical approximation for each of the chromophore configurations sampled by the classical MD simulations, thus including the effects of the chromophore semiclassical structural fluctuations. Finally, the explicit treatment of the perturbing effect of the embedding environment permits to fully model the inhomogeneous bandwidth of the electronic spectra. Comparison between our theoretical–computational results and experimental data shows that the used model captures the essential features of the spectroscopic process, thus allowing to perform further analysis on the strict relationship between the quantum properties of the chromophore and the different embedding environments. © 2018 Wiley Periodicals, Inc. Tyrosine UV–vis spectroscopy is an important tool to study protein response to environmental changes. Thus, a deep understanding of the effects of the embedding environment on the Quantum properties of the chromophore is crucial. These effects may be described using Perturbed Matrix Method (PMM). Herein, we theoretically reproduce the absorption spectrum of aqueous solution of Tyrosine in its zwitterionic, anionic and cationic conditions by applying the PMM procedure in conjunction with molecular dynamics simulations.
Sprache
Englisch
Identifikatoren
ISSN: 0192-8651
eISSN: 1096-987X
DOI: 10.1002/jcc.25351
Titel-ID: cdi_proquest_miscellaneous_2038705174
Format
–
Schlagworte
Absorption spectra
,
Absorption spectroscopy
,
Backbone
,
Chains
,
Chromophores
,
Computer simulation
,
Electronic spectra
,
Embedding
,
Environmental effects
,
force field refinement
,
Molecular dynamics
,
Perturbed Matrix Method
,
Protonation
,
Quantum mechanics
,
semiclassical computational spectroscopy
,
Spectrum analysis
,
Tyrosine
,
Variations
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