Repository: Freie Universit├Ąt Berlin, Math Department

The Vibrational Spectrum of the hydrated Alanine-Leucine Peptide in the Amide region from IR experiments and First Principles Calculation

Hassan, I. and Donati, L. and Stensitzki, T. and Keller, B. and Heyne, K. and Imhof, P. (2018) The Vibrational Spectrum of the hydrated Alanine-Leucine Peptide in the Amide region from IR experiments and First Principles Calculation. Chem. Phys. Lett. . pp. 1-26. ISSN 0009-2614

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Official URL: http://dx.doi.org/10.1016/j.cplett.2018.03.026

Abstract

We have combined infrared (IR) experiments with molecular dynamics (MD) simulations in solution at finite temperature to analyse the vibrational signature of the small floppy peptide Alanine-Leucine. IR spectra computed from first- principles MD simulations exhibit no distinct differences between conformational clusters of alpha-helix/beta-sheet-like folds with different orientations of the bulky leucine side chain. All computed spectra show two prominent bands, in good agreement with the experiment, that are assigned to the stretch vibrations of the carbonyl and carboxyl group, respectively. Variations in band widths and exact maxima are likely due to small fluctuations in the backbone torsion angles.

Item Type:Article
Additional Information:SFB 1114 Preprint 12/2017
Subjects:Physical Sciences > Physics
ID Code:2149
Deposited By: Silvia Hoemke
Deposited On:07 Dec 2017 13:46
Last Modified:11 Jan 2019 12:32

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