A Molecular Theory of Polypeptide Adsorption at Inorganic Surfaces
A Molecular Theory of Polypeptide Adsorption at Inorganic Surfaces
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无机表面多肽吸附的分子理论
DOI：
10.1021/acs.jpcb.2c06607
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Wu, Jianzhong
中科院分区：
文献类型：
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作者：
Gallegos, Alejandro;Wu, Jianzhong
由于局部热力学非理想性和吸附物和基质的电离对溶液条件如pH值、离子价态和盐浓度敏感，因此从分子角度忠实地描述多肽在可电离表面的吸附仍然是一个理论挑战。基于最近开发的天然氨基酸在散装电解质溶液中的粗粒度模型，在这里，我们报告了一个分子理论适用于多肽吸附在可电离的无机表面在广泛的非均匀条件。我们的热力学模型是能够解释不同的解决方案的影响，以及多肽吸附和表面缔合，如氢键或双齿配位的氨基酸序列。理论预测已得到验证，通过广泛的比较与实验数据的三个代表性的多肽在钛表面的吸附等温线。
A faithful description of polypeptide adsorption at ionizable surfaces remains a theoretical challenge from a molecular perspective due to the strong coupling of local thermodynamic nonideality and ionizations of both the adsorbate and substrate that are sensitive to the solution condition such as pH, ion valence, and salt concentration. Building upon a recently developed coarse-grained model for natural amino acids in bulk electrolyte solutions, here we report a molecular theory applicable to polypeptide adsorption on ionizable inorganic surfaces over a broad range of inhomogeneous conditions. Our thermodynamic model is able to account for diverse solution effects as well as the amino-acid sequence on polypeptide adsorption and surface association such as hydrogen bonding or bidentate coordination. The theoretical predictions have been validated by extensive comparison with experimental data for the adsorption isotherms of three representative polypeptides at a titanium surface.