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首页> 外文期刊>The Analyst: The Analytical Journal of the Royal Society of Chemistry: A Monthly International Publication Dealing with All Branches of Analytical Chemistry >Effects of charge states, charge sites and side chain interactions on conformational preferences of a series of model peptide ions
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Effects of charge states, charge sites and side chain interactions on conformational preferences of a series of model peptide ions

机译：电荷状态，电荷位点和侧链相互作用对一系列模型肽离子构象偏好的影响

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摘要

The effects of charge states, charge sites and side chain interactions on conformational preferences of gas-phase peptide ions are examined by ion mobility-mass spectrometry (IM-MS) and molecular dynamics (MD) simulations. Collision cross sections (CCS) of [M + 2H](2+) and [M + 3H](3+) ions for a series of model peptides, viz. Ac-(AAKAA)(n)Y-NH2 (AK(n), n = 3-5) and Ac-Y(AEAAKA)(n)F-NH2 (AEK(n), n = 2-5) are measured by using IM-MS and compared with calculated CCS for candidate ions generated by MD simulations. The results show that charge states, charge sites and intramolecular charge solvation are important determinants of conformer preference for AK(n) and AEK(n) ions. For AK(n) ions, there is a strong preference for helical conformations near the N-terminus and charge-solvated conformations near the C-terminus. For [AEK(n) + 2H](2+) ions, conformer preferences appear to be driven by charge solvation, whereas [AEK(n) + 3H](3+) ions favor more extended coil-type conformations.
机译：通过离子迁移质谱（IM-MS）和分子动力学（MD）模拟，检查了电荷状态，电荷位点和侧链相互作用对气相肽离子构象偏好的影响。一系列模型肽的[M + 2H]（2+）和[M + 3H]（3+）离子的碰撞截面（CCS）。测量了Ac-（AAKAA）（n）Y-NH2（AK（n），n = 3-5）和Ac-Y（AEAAKA）（n）F-NH2（AEK（n），n = 2-5）通过使用IM-MS并与通过MD模拟生成的候选离子的计算出的CCS进行比较。结果表明，电荷状态，电荷位点和分子内电荷溶剂化是决定AK（n）和AEK（n）离子构象异构体偏好的重要因素。对于AK（n）离子，强烈希望靠近N端的螺旋构象和靠近C端的电荷溶剂化构象。对于[AEK（n）+ 2H]（2+）离子，构象异构体偏好似乎是由电荷溶剂化驱动的，而[AEK（n）+ 3H]（3+）离子则倾向于更扩展的线圈型构象。

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