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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >From Solution to Gas Phase: The Implications of Intramolecular Interactions on the Evaporative Dynamics of Substance P During Electrospray Ionization
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From Solution to Gas Phase: The Implications of Intramolecular Interactions on the Evaporative Dynamics of Substance P During Electrospray Ionization

机译：从溶液到气相：分子内相互作用对电喷雾电离过程中P物质蒸发动力学的影响

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摘要

Substance P (RPKPQQFFGLM-NH2) [M + 3H](3+) ions have been shown to occupy two distinct conformer states, a compact population of conformers that is formed by evaporation of hydrated ions, and an elongated population of conformers that is formed by collisional heating of the compact conformer. Molecular dynamics (MD) simulations and amino acid mutations revealed that the compact conformer is stabilized by intramolecular interactions between the localized charge-carrying sites, specifically the N-terminus, R(1), and K(3), with the side chains of glutamine and phenylalanine residues present in the peptide. Here, we employ amino acid mutations and cryogenic ion mobility-mass spectrometry (cryo-IM-MS) in an effort to understand how eliminating specific intramolecular interactions alters ion hydration, as well as the dehydration dynamics of substance P during the final stages of the electrospray process. The results clearly illustrate a direct link between the stabilizing effects of intramolecular self-solvation and the formation of substance P [M + 3H](3+) ions. Most notably, removal of these stabilizing interactions leads to a reduction in the abundances of [M + 3H](3+) ions induced by charge reduction reactions, i.e., loss of H+(H2O)(n) ions to form [M + 2H](2+) ions during the final stages of the electrospray process.
机译：P物质（RPKPQQFFGLM-NH2）[M + 3H]（3+）离子已显示出占据两个截然不同的构象态，一个紧凑的构象体群是由水合离子的蒸发形成的，而一个细长的构象体群则形成了通过紧凑型构象的碰撞加热。分子动力学（MD）模拟和氨基酸突变表明，紧凑的构象异构体通过局部电荷携带位点，特别是N端，R（1）和K（3）与侧链之间的分子内相互作用而稳定。肽中存在谷氨酰胺和苯丙氨酸残基。在这里，我们采用氨基酸突变和低温离子淌度质谱（cryo-IM-MS）来了解消除特定分子内相互作用如何改变离子水合作用以及P物质在最终阶段的脱水动力学。电喷涂工艺。结果清楚地说明了分子内自溶的稳定作用与物质P [M + 3H]（3+）离子形成之间的直接联系。最值得注意的是，消除这些稳定相互作用会导致电荷还原反应引起的[M + 3H]（3+）离子丰度降低，即H +（H2O）（n）离子损失而形成[M + 2H在电喷雾过程的最后阶段产生]（2+）离子。

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