<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Rijs, A. M.</style></author><author><style face="normal" font="default" size="100%">Kabelac, M.</style></author><author><style face="normal" font="default" size="100%">Abo-Riziq, A.</style></author><author><style face="normal" font="default" size="100%">Hobza, P.</style></author><author><style face="normal" font="default" size="100%">de Vries, M. S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Isolated Gramicidin Peptides Probed by IR Spectroscopy</style></title><secondary-title><style face="normal" font="default" size="100%">Chemphyschem</style></secondary-title><alt-title><style face="normal" font="default" size="100%">ChemPhysChem</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">CONFORMERS</style></keyword><keyword><style  face="normal" font="default" size="100%">density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">folding</style></keyword><keyword><style  face="normal" font="default" size="100%">GAS-PHASE</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAMICIDIN</style></keyword><keyword><style  face="normal" font="default" size="100%">IR spectroscopy</style></keyword><keyword><style  face="normal" font="default" size="100%">MIDINFRARED SPECTROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">MOLECULES</style></keyword><keyword><style  face="normal" font="default" size="100%">peptides</style></keyword><keyword><style  face="normal" font="default" size="100%">PROTEIN</style></keyword><keyword><style  face="normal" font="default" size="100%">SHEET MODEL SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">SPECTRA</style></keyword><keyword><style  face="normal" font="default" size="100%">structural analysis</style></keyword><keyword><style  face="normal" font="default" size="100%">TRYPTOPHAN</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">doi: 10.1002/cphc.201100212</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">10</style></number><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">1816-1821</style></pages><isbn><style face="normal" font="default" size="100%">1439-4235</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">We report double-resonant IR/UV ion-dip spectroscopy of neutral gramicidin peptides in the gas phase. The IR spectra of gramicidin A and C, recorded in both the 1000 cm(-1) to 1800 cm(-1) and the 2700 to 3750 cm(-1) region, allow structural analysis. By studying this broad IR range, various local intramolecular interactions are probed, and complementary IR modes can be accessed. Ab initio quantum chemical calculations are used to support the interpretation of the experimental IR spectra. The comparison of the calculated frequencies with the experimental IR spectrum probed via the strong infrared absorptions of all the amide groups (NH stretch, C=O stretch and NH bend), shows evidence for a helical structure in the gas phase, which is similar to that in the condensed phase. Additionally, we show that to improve the spectral resolution when studying large neutral molecular structures of the size of gramicidin, the use of heavier carrier gas could be advantageous.</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000293385000008</style></accession-num><notes><style face="normal" font="default" size="100%">ISI Document Delivery No.: 800RZTimes Cited: 0Cited Reference Count: 36SI</style></notes><custom1><style face="normal" font="default" size="100%">GUTHz</style></custom1><custom2><style face="normal" font="default" size="100%">Molecular Dynamics</style></custom2><auth-address><style face="normal" font="default" size="100%">[Rijs, AM] EURATOM, FOM, Inst Plasma Phys Rijnhuizen, NL-3439 MN Nieuwegein, Netherlands [Abo-Riziq, A; de Vries, MS] Univ Calif Santa Barbara, Dept Chem &amp; Biochem, Goleta, CA 93117 USA [Kabelac, M; Hobza, P] Acad Sci Czech Republic, Inst Organ Chem &amp; Biochem, CR-16610 Prague 6, Czech Republic [Kabelac, M] Univ S Bohemia, Fac Nat Sci, Ceske Budejovice 37005, Czech Republic [Abo-Riziq, A] Weizmann Inst Sci, Dept Environm Sci, IL-76100 Rehovot, IsraelRijs, AM (reprint author), EURATOM, FOM, Inst Plasma Phys Rijnhuizen, Edisonbaan 14, NL-3439 MN Nieuwegein, NetherlandsA.M.Rijs@Rijnhuizen.nl devries@chem.ucsb.edu</style></auth-address></record></records></xml>