Journal of the American Society for Mass Spectrometry ( IF 3.1 ) Pub Date : 2018-07-24 , DOI: 10.1007/s13361-018-2025-8 Karen C. B. De Freitas 1, 2
Starting with the Rayleigh charge limiting model, a slightly different approach is used to account for the well-known discrepancy that exists between the said model and experimental ESI MS data for globular proteins. It is shown using published datasets that for globular proteins, the mass density ρ exhibits a weak second-order dependence on its mass M, according to ρ(M)∝ M-α, α ~ 0.14. A direct equivalence established between ESI MS and x-ray techniques suggests a minimum but critical surface tension of 15.6 ± 5.2 mN/m for the droplet at the liquid-to-gas phase transition point. The packing density factor η for globular proteins is believed to lie between 1 (very tightly packed) and 4.6 (less tight, natively packed). While the Rayleigh charge limiting model has been linked historically to the CRM (J. Chem. Phys. 49:2240–2249, 1968; Anal. Chim. Acta 406:93–104, 2000), this paper does not expressly seek to justify the CRM, but rather uses empirical data and existing knowledge across subfields to help build a consistent picture of ESI MS phenomena that might be difficult to explain otherwise. These results would be useful in molecular dynamics (MD) simulations, understanding liquid-to-gas phase transitions and in opening up new routes for cross-calibration between ESI MS, IM MS, NMR and x-ray crystallography studies.
中文翻译:
解决球状蛋白质的经验模型和瑞利电荷限制模型之间的差异
从瑞利电荷限制模型开始,使用略有不同的方法来解释所述模型与球蛋白的实验ESI MS数据之间存在的众所周知的差异。使用已发布的数据集表明,对于球形蛋白质,质量密度ρ根据其质量M表现出较弱的二阶依赖性,根据ρ(M)∝ M- α,α〜0.14。在ESI MS和X射线技术之间建立的直接等效性表明,液滴在液相到气相的过渡点的最小但临界表面张力为15.6±5.2 mN / m。据信球状蛋白的堆积密度因子η在1(非常紧密堆积)和4.6(较不紧密,自然堆积)之间。虽然瑞利电荷限制模型已经历史链接到CRM(J.化学物理49:2240至2249年,。。1968 ;分析詹ACTA 406:93-104,2000),本文并没有明确地证明CRM的合理性,而是使用经验数据和跨子领域的现有知识来帮助建立ESI MS现象的一致图景,否则可能难以解释。这些结果将对分子动力学(MD)模拟,理解液相到气相的相变以及为ESI MS,IM MS,NMR和X射线晶体学研究之间的交叉校准开辟新途径提供有用的信息。