Abstract
In this study, we explored how the growth of peptide chains containing valines impacts nuclear magnetic resonance (NMR) and optical absorption spectra. Results stem from equilibrated configurations in water, reflecting solvent influence and valine vibration. Utilizing fully atomistic molecular dynamics (MD), simulations, and density functional theory (DFT) including TD-DFT, we observe a notable shift in optical absorption towards longer wavelengths with increased valine count. Additionally, carbon atom magnetic signatures unveil distinct peptide bond characteristics. This work sheds light on the spectroscopic behavior of valine-rich peptide chains, crucial for understanding structural and functional properties, particularly in biomolecular contexts.
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