<?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%">Zhu, H.</style></author><author><style face="normal" font="default" size="100%">Blom, M.</style></author><author><style face="normal" font="default" size="100%">Compagnon, I.</style></author><author><style face="normal" font="default" size="100%">Rijs, A. M.</style></author><author><style face="normal" font="default" size="100%">Roy, S.</style></author><author><style face="normal" font="default" size="100%">von Helden, G.</style></author><author><style face="normal" font="default" size="100%">Schmidt, B.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Conformations and vibrational spectra of a model tripeptide: change of secondary structure upon micro-solvation</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Chemistry Chemical Physics</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Chem. Chem. Phys.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ALPHA-AMINOISOBUTYRIC-ACID</style></keyword><keyword><style  face="normal" font="default" size="100%">AMINO-ACID</style></keyword><keyword><style  face="normal" font="default" size="100%">BETA-BEND RIBBON</style></keyword><keyword><style  face="normal" font="default" size="100%">DOUBLE-RESONANCE</style></keyword><keyword><style  face="normal" font="default" size="100%">GAS-PHASE</style></keyword><keyword><style  face="normal" font="default" size="100%">GAUSSIAN-BASIS SETS</style></keyword><keyword><style  face="normal" font="default" size="100%">INFRARED-SPECTROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">MIDINFRARED SPECTROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">MOLECULAR-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">ZWITTERIONIC STRUCTURES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://000275938200009 </style></url></web-urls></urls><number><style face="normal" font="default" size="100%">14</style></number><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">3415-3425</style></pages><isbn><style face="normal" font="default" size="100%">1463-9076</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">Mid-infrared (IR) hole burning spectra of the model tripeptide Z-Aib-Pro-NHMe (Z = benzyloxycarbonyl) in gas phase and its micro-clusters with one and two methanol molecules are presented. To establish a relation between experimental spectra and the underlying conformations, calculations at the DFT [B3LYP/6-311++G(d,p)] level of theory are performed. In particular, the intra-peptide and the peptide-methanol hydrogen bonds can be identified from spectral shifts in the amide I, II, and III regions. While the unsolvated tripeptide as well as its one-methanol cluster prefer a gamma-turn structure, a beta-turn structure is found for the two-methanol cluster, in agreement with previous condensed phase studies. Comparison of measured and simulated spectra reveals that the favorable methanol binding sites are at the head and tail parts of the tripeptide. The interconversions between gamma-turn and beta-turn structures are governed by potential barriers below 10 kJ mol(-1) inside one of the low energy basins of the potential energy surface.</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">ISI:000275938200009</style></accession-num><notes><style face="normal" font="default" size="100%">ISI Document Delivery No.: 573TQTimes Cited: 0Cited Reference Count: 65</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%">[Zhu, Hui; Schmidt, Burkhard] Free Univ Berlin, Inst Math, D-14195 Berlin, Germany. [Blom, Martine; Compagnon, Isabel; Rijs, Anouk M.] FOM Inst Plasma Phys Rijnhuizen, NL-3439 Nieuwegein, Netherlands. [Roy, Santanu] Univ Groningen, Ctr Theoret Phys, NL-9747 AG Groningen, Netherlands. [Roy, Santanu] Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands. [von Helden, Gert] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany.Zhu, H, Free Univ Berlin, Inst Math, Arnimallee 6, D-14195 Berlin, Germany.hui.zhu@fu-berlin.de helden@fhi-berlin.mpg.de burkhard.schmidt@fu-berlin.de</style></auth-address></record></records></xml>