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@ARTICLE{Kotobi:491686,
      author       = {Kotobi, Amir and Schwob, Lucas and Vonbun-Feldbauer, Gregor
                      B. and Rossi, Mariana and Piero, Gasparotto and Feiler,
                      Christian and Berden, Giel and Oomens, Jos and Oostenrijk,
                      Bart Hendrik and Scuderi, Debora and Bari, Sadia and
                      Meißner, Robert H.},
      title        = {{R}econstructing the infrared spectrum of a peptide from
                      representative conformers of the full canonical ensemble},
      journal      = {Communications chemistry},
      volume       = {6},
      number       = {1},
      issn         = {2399-3669},
      address      = {[London]},
      publisher    = {Macmillan Publishers Limited, part of Springer Nature},
      reportid     = {PUBDB-2023-00346},
      pages        = {46},
      year         = {2023},
      abstract     = {Leucine enkephalin (LeuEnk), a biologically active
                      endogenous opioid pentapeptide, has been under intense
                      investigation because it is small enough to allow efficient
                      use of sophisticated computational methods and large enough
                      to provide insights into low-lying minima of its
                      conformational space. Here, we reproduce and interpret
                      experimental infrared (IR) spectra of this model peptide in
                      gas phase using a combination of replica-exchange molecular
                      dynamics simulations, machine learning, and ab initio
                      calculations. In particular, we evaluate the possibility of
                      averaging representative structural contributions to obtain
                      an accurate computed spectrum that accounts for the
                      corresponding canonical ensemble of the real experimental
                      situation. Representative conformers are identified by
                      partitioning the conformational phase space into
                      subensembles of similar conformers. The IR contribution of
                      each representative conformer is calculated from ab initio
                      and weighted according to the population of each cluster.
                      Convergence of the averaged IR signal is rationalized by
                      merging contributions in a hierarchical clustering and the
                      comparison to IR multiple photon dissociation experiments.
                      The improvements achieved by decomposing clusters containing
                      similar conformations into even smaller subensembles is
                      strong evidence that a thorough assessment of the
                      conformational landscape and the associated hydrogen bonding
                      is a prerequisite for deciphering important fingerprints in
                      experimental spectroscopic data.},
      cin          = {FS-BIG},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-BIG-20220318},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633) / HIDSS-0002 - DASHH: Data Science
                      in Hamburg - Helmholtz Graduate School for the Structure of
                      Matter $(2019_IVF-HIDSS-0002)$ / DFG project 390715994 - EXC
                      2056: CUI: Advanced Imaging of Matter (390715994) / DFG
                      project 194651731 - EXC 1074: Hamburger Zentrum für
                      ultraschnelle Beobachtung (CUI): Struktur, Dynamik und
                      Kontrolle von Materie auf atomarer Skala (194651731)},
      pid          = {G:(DE-HGF)POF4-633 / $G:(DE-HGF)2019_IVF-HIDSS-0002$ /
                      G:(GEPRIS)390715994 / G:(GEPRIS)194651731},
      experiment   = {EXP:(DE-MLZ)External-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36869192},
      UT           = {WOS:000943127000001},
      doi          = {10.1038/s42004-023-00835-3},
      url          = {https://bib-pubdb1.desy.de/record/491686},
}