Modulation of solid-water-peptide interfacial properties towards surface adsorption/bioresistance
Modulation of solid-water-peptide interfacial properties towards surface adsorption/bioresistance
复制标题
调节固体-水-肽界面特性以实现表面吸附/生物抗性
DOI：
10.1016/j.apsusc.2019.03.317
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发表时间：
2019-07
影响因子：
6.7
通讯作者：
Xu Zhijun
中科院分区：
文献类型：
--
作者：
Wang Xiang;Wang Mingzhu;Wei Qichao;Yang Xiao;Yang Yang;Cui Beiliang;Yang Xiaoning;Xu Zhijun
蛋白质在固体上的可控吸附在许多现代技术应用中具有重要意义。然而，水相在介导蛋白质表面相互作用中的作用仍然知之甚少。在此，我们采用自由能计算系统地探讨了与界面水层相关的表面吸附/生物抗性机制。所研究的肽与疏水表面具有很强的结合亲和性，其自由能谱单调下降，无能垒。然而，表面生物抗性可以通过两种不同的方式触发，不仅通过增强地表水相互作用，而且通过增加水与吸附剂之间的相互作用。增强的地表水相互作用降低了表面脱水的趋势和随后的吸附质渗透到表面结合水层，从而导致表面生物抗性。另一方面，增强的水-吸附物相互作用可以促进吸附物在体溶液中的水稳定性，有效地防止肽的吸附。我们的研究结果进一步阐明了多肽尺寸的增加有利于其在疏水表面的吸附，而不利于其在亲水表面的吸附。本文揭示的机制可能有助于设计新的蛋白质/肽、材料和溶剂，以实现在固水界面上的可控吸附。
Controllable protein adsorption on solids is of great importance in many modern technological applications. The role of the water phase in mediating the protein-surface interactions, however, still remains poorly understood. Herein, we employ free energy calculations to systematically explore the mechanisms of the surface adsorption/bioresistance correlating with the interfacial water layers. The studied peptide shows strong binding affinity with the hydrophobic surface, as illustrated by a monotonic decrease in the free energy profile with no energy barriers. However, the surface bioresistance could be triggered in two distinct ways, by not only an enhancement of the surface-water interactions, but also increased interactions between the water and adsorbates. The enhanced surface-water interactions decrease the tendency of the surface dehydration and the subsequent adsorbate penetration into the surface-bound water layers, thus leading to the surface bioresistance. On the other hand, the enhanced water-adsorbate interactions could promote water stabilization of the adsorbate in the bulk solution, effectively preventing the peptide adsorption. Our results further elucidate that the increase in the peptide size favors its adsorption on the hydrophobic surface, but go against the adsorption on the hydrophilic surface. The mechanisms revealed here may facilitate the design of novel proteins/peptides, materials, and solvents for a controllable adsorption at a solid-water interface.
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影响因子：
5.5
作者：
Hess, Berk;Kutzner, Carsten;Lindahl, Erik
通讯作者：
Lindahl, Erik
DOI：
10.1021/acs.langmuir.6b01963
发表时间：
2016-12
期刊：
Langmuir : the ACS journal of surfaces and colloids
影响因子：
--
作者：
A. Ramazani;T. Mandal;R. Larson
通讯作者：
A. Ramazani;T. Mandal;R. Larson
影响因子：
4.9
作者：
K. Paluch;L. Tajber;Owen I. Corrigan;A. Healy
通讯作者：
K. Paluch;L. Tajber;Owen I. Corrigan;A. Healy
影响因子：
9.5
作者：
Ziqiu Wang;Zhijun Xu;Weilong Zhao;Wei Chen;Toshikazu Miyoshi;Nita Sahai
通讯作者：
Ziqiu Wang;Zhijun Xu;Weilong Zhao;Wei Chen;Toshikazu Miyoshi;Nita Sahai
DOI：
10.1021/jp8055009
发表时间：
2008-10
期刊：
The journal of physical chemistry. B
影响因子：
--
作者：
Zhijun Xu;Xiaoning Yang;Zhen Yang
通讯作者：
Zhijun Xu;Xiaoning Yang;Zhen Yang