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• W2143102920 endingPage "3666" @default.
• W2143102920 startingPage "3663" @default.
• W2143102920 abstract "Vibrational spectroscopy provides an important probe of the three-dimensional structures of peptides. With increasing size, these IR spectra become very complex and to extract structural information, comparison with theoretical spectra is essential. Harmonic DFT calculations have become a common workhorse for predicting vibrational frequencies of small neutral and ionized gaseous peptides.1 Although the far-IR region (<500 cm−1) may contain a wealth of structural information, as recognized in condensed phase studies,2 DFT often performs poorly in predicting the far-IR spectra of peptides. Here, Born–Oppenheimer molecular dynamics (BOMD) is applied to predict the far-IR signatures of two γ-turn peptides. Combining experiments and simulations, far-IR spectra can provide structural information on gas-phase peptides superior to that extracted from mid-IR and amide A features." @default.
• W2143102920 created "2016-06-24" @default.
• W2143102920 creator A5027945682 @default.
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• W2143102920 creator A5074865903 @default.
• W2143102920 date "2014-02-26" @default.
• W2143102920 modified "2023-10-10" @default.
• W2143102920 title "Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations" @default.
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• W2143102920 doi "https://doi.org/10.1002/anie.201311189" @default.
• W2143102920 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24574197" @default.
• W2143102920 hasPublicationYear "2014" @default.
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