期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 115, 期 17, 页码 4427-4435出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp110014j
关键词
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资金
- National Science Foundation [DBI-0821700, CHE-0541587]
- Robert A. Welch Foundation
- U.S. Department of Energy, Division of Chemical Sciences, BES [DE-FG02-04R15520]
Here, we explore the conformations of gas phase, protonated tryptophan zipper 1 (trpzip1) ions and its six derivatives by an enhanced sampling molecular dynamics, specially the integrated tempering sampling molecular dynamics simulation (ITS-MDS). The structural distributions obtained from ITS-MDS are compared with results obtained from matrix-assisted laser desorption ionization (MALDI)-ion mobility-mass spectrometry (IM-MS). The IM-MS measured collision cross-section (CCS) profiles compare well with the calculated CCS profiles obtained from ITS-MDS. Although beta-turn structures are preferred for solution phase species, the ITS-MDS and IM-MS structural analysis suggests that the gamma-turn structures are preferred for gas-phase, unsolvated trpzip1 [M + H](+) ions. In addition, the data suggests that the energy landscape of the gas phase peptide ions is sensitive to the site of protonation as well as intramolecular interactions involving the lysine side chain.
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