PEG Equilibrium Partitioning in the α-Hemolysin Channel: Neutral Polymer Interaction with Channel Charges,Biomacromolecules

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PEG Equilibrium Partitioning in the α-Hemolysin Channel: Neutral Polymer Interaction with Channel Charges
Biomacromolecules ( IF 5.5 ) Pub Date : 2020-12-18 , DOI: 10.1021/acs.biomac.0c01286
Marcel Aguilella-Arzo ₁ , Vicente M Aguilella ₁

Affiliation

We study the interaction of neutral polyethylene glycol (PEG) molecules of different molecular weights (MWs) with the charged residues of the α-hemolysin channel secreted by Staphylococcus aureus. Previously reported experiments of PEG equilibrium partitioning into this nanopore show that the charge state of the channel changes the ability of PEG entry in an MW-dependent manner. We explain such an effect by parameter-free calculations of the PEG self-energy from the channel 3D atomic structure that include repulsive dielectrophoretic and hydrostatic forces on the polymer. We found that the pH-induced shift in the measured free energy of partitioning ΔΔG_exp from single-channel conductance measurements agrees with calculated energy changes ΔΔE_calc. Our results show that the PEG-sizing technique may need corrections in the case of charged biological pores.

中文翻译：

α-溶血素通道中的PEG平衡分配：中性聚合物与通道电荷的相互作用

我们研究了不同分子量（MWs）的中性聚乙二醇（PEG）分子与金黄色葡萄球菌分泌的α-溶血素通道带电残基的相互作用。先前报道的PEG平衡分配进入该纳米孔的实验表明，该通道的电荷状态以MW依赖性方式改变PEG进入的能力。我们通过来自通道3D原子结构的PEG自能的无参数计算来解释这种效应，其中包括对聚合物的排斥性介电电泳和静水力。我们发现，在分隔ΔΔ的测量自由能的pH值引起的偏移ģ _EXP从单通道电导测量与计算出的能量变化一致ΔΔ ë_计算值。我们的结果表明，在带电的生物孔中，PEG上浆技术可能需要校正。

更新日期：2021-02-08

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