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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)(2) and TLK(H+)(2) fragmentation dynamics, and with thermal simulations
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Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)(2) and TLK(H+)(2) fragmentation dynamics, and with thermal simulations

机译：肽离子CID的化学动力学模拟：TIK（H +）（2）和TLK（H +）（2）碎片动力学和热模拟的比较

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Gas phase unimolecular fragmentation of the two model doubly protonated tripeptides threonine-isoleucine-lysine (TIK) and threonine-leucine-lysine (TLK) is studied using chemical dynamics simulations. Attention is focused on different aspects of collision induced dissociation (CID): fragmentation pathways, energy transfer, theoretical mass spectra, fragmentation mechanisms, and the possibility of distinguishing isoleucine (I) and leucine (L). Furthermore, discussion is given regarding the differences between single collision CID activation, which results from a localized impact between the ions and a colliding molecule N-2, and previous thermal activation simulation results; Z. Homayoon, S. Pratihar, E. Dratz, R. Snider, R. Spezia, G. L. Barnes, V. Macaluso, A. Martin-Somer and W. L. Hase, J. Phys. Chem. A, 2016, 120, 8211-8227. Upon thermal activation unimolecular fragmentation is statistical and in accord with RRKM unimolecular rate theory. Simulations show that in collisional activation some non-statistical fragmentation occurs, including shattering, which is not present when the ions dissociate statistically. Products formed by non-statistical shattering mechanisms may be related to characteristic mass spectrometry peaks which distinguish the two isomers I and L.
机译：使用化学动力学模拟研究了两种模型两种模型的气相单分子破碎的三肽苏氨酸 - 异氨酸赖氨酸（TIK）和苏氨酸 - 亮氨酸 - 赖氨酸（TLK）。注意力集中在碰撞诱导的解离（CID）的不同方面：碎片途径，能量转移，理论质谱，碎裂机制以及区分异亮氨酸（I）和亮氨酸（L）的可能性。此外，对单次碰撞CID激活之间的差异进行了讨论，这是由离子和碰撞分子N-2之间的局部冲击产生的，以及先前的热活化模拟结果; Z. Homayoon，S.Pratihar，E.Dratz，R. Snider，R.Spezia，G.L.L.Barnes，V. Macaluso，A. Martin-Somer和W.L.Lase，J.Male。化学。 A，2016,120,8211-8227。在热激活后，单分子碎片是统计的，符合RRKM单分子率理论。模拟表明，在碰撞激活中，发生一些非统计碎片，包括破碎，当离子在统计上消失时不存在。由非统计破碎机制形成的产品可能与特征质谱峰有关，其区分两种异构体I和L.

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