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Conformational structures of a decapeptide validated by first principles calculations and cold ion spectroscopy.
Roy, Tapta Kanchan; Kopysov, Vladimir; Nagornova, Natalia S; Rizzo, Thomas R; Boyarkin, Oleg V; Gerber, R Benny.
Afiliación
  • Roy TK; Institute of Chemistry, The Hebrew University Jerusalem 91904 (Israel).
  • Kopysov V; Laboratoire de Chimie Physique Molèculaire, École Polytechnique Fèdèrale de Lausanne, 1015 Lausanne (Switzerland).
  • Nagornova NS; Laboratoire de Chimie Physique Molèculaire, École Polytechnique Fèdèrale de Lausanne, 1015 Lausanne (Switzerland).
  • Rizzo TR; Laboratoire de Chimie Physique Molèculaire, École Polytechnique Fèdèrale de Lausanne, 1015 Lausanne (Switzerland).
  • Boyarkin OV; Laboratoire de Chimie Physique Molèculaire, École Polytechnique Fèdèrale de Lausanne, 1015 Lausanne (Switzerland).
  • Gerber RB; Institute of Chemistry, The Hebrew University Jerusalem 91904 (Israel). benny@fh.huji.ac.il.
Chemphyschem ; 16(7): 1374-8, 2015 May 18.
Article en En | MEDLINE | ID: mdl-25721337
Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculated from first- principles and measured in a wide spectral range using infrared (IR)-UV double resonance cold ion spectroscopy. All the 522 vibrational modes of each conformer were calculated quantum mechanically and compared with the experiment without any recourse to an empirical scaling. The study demonstrates that first-principles calculations, when accounting for vibrational anharmonicity, can reproduce high-resolution experimental spectra well enough for validating structures of molecules as large as of 200 atoms. The validated accurate structures of the peptide may serve as templates for in silico drug design and absolute calibration of ion mobility measurements.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Gramicidina Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2015 Tipo del documento: Article Pais de publicación: Alemania
Texto completo
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Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Gramicidina Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2015 Tipo del documento: Article Pais de publicación: Alemania