Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

The Journal of Physical Chemistry. B
Jakob SeibertMarc de Wergifosse

Abstract

Peptide chains can model endogenous biotags for applications in second-harmonic imaging microscopy. Such structures are flexible which may strongly affect their structure-property relationship. Here, we explore quantum-mechanically the conformational space of a set of tryptophan-rich model peptides. This has become feasible because of the recently proposed meta-dynamics method based on efficient tight-binding (TB) calculations. The TB version of the simplified time-dependent density functional theory (sTD-DFT-xTB) method is used to evaluate the first hyperpolarizability (β). These new tools enable us to calculate nonlinear optical properties for systems with several thousand atoms and/or to screen large structure ensembles. First, we show that the indole chromophore in tryptophan residues dominates the β response of these systems. Their relative orientation mostly determines the global β tensor and affects the static β response. The results underline the importance of finding low-energy conformers for modeling β of flexible molecules. Additionally, we compare calculated and extrapolated experimental static β. The sTD-DFT-xTB method is capable of providing reliable second-harmonic generation values for tryptophan-rich systems at...Continue Reading

References

Jan 31, 2009·Chemistry : a European Journal·Fabien MançoisBenoît Champagne
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Aug 10, 2015·The Journal of Chemical Physics·Stefan GrimmeAndreas Hansen
May 21, 2016·The Journal of Physical Chemistry Letters·Ignat HarczukHans Ågren
Aug 12, 2017·Journal of the American Chemical Society·Jakob SeibertStefan Grimme
Nov 15, 2017·The Journal of Physical Chemistry. B·Miguel Ponce-VargasBoris Le Guennic
Apr 21, 2018·The Journal of Physical Chemistry. B·Marc de WergifosseBenoît Champagne
Feb 20, 2020·Physical Chemistry Chemical Physics : PCCP·Philipp PrachtStefan Grimme

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Citations

Sep 3, 2020·The Journal of Chemical Physics·Marc de WergifosseStefan Grimme
May 1, 2021·The Journal of Physical Chemistry. a·Marc de Wergifosse, Stefan Grimme
Oct 1, 2021·The Journal of Physical Chemistry Letters·Pierre BeaujeanMarc de Wergifosse

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