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Back Cover: Gas‐Phase Peptide Structures Unraveled by Far‐IR Spectroscopy: Combining IR‐UV Ion‐Dip Experiments with Born–Oppenheimer Molecular Dynamics Simulations (Angew. Chem. Int. Ed. 14/2014)
Author(s) -
Jaeqx Sander,
Oomens Jos,
Cimas Alvaro,
Gaigeot MariePierre,
Rijs Anouk M.
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201401109
Subject(s) - delocalized electron , molecular dynamics , chemistry , gas phase , spectroscopy , infrared spectroscopy , born–oppenheimer approximation , cover (algebra) , chemical physics , molecule , ion , far infrared , infrared , computational chemistry , physics , optics , mechanical engineering , organic chemistry , quantum mechanics , engineering
Soft vibrational modes are typically delocalized over the entire molecule. A far‐infrared spectrum is therefore expected to contain detailed information on the global conformational structure of peptides. In their Communication on page 3663 ff., M.‐P. Gaigeot, A. M. Rijs, and co‐workers show that conformation‐selective far‐IR spectroscopic experiments combined with Born–Oppenheimer molecular dynamics (BOMD) simulations provide an alternative approach to decipher this information.