Factors resisting protein adsorption on hydrophilic/hydrophobic self-assembled monolayers terminated with hydrophilic hydroxyl groups

doi:10.1088/1674-1056/ad39ca

Abstract The hydroxyl-terminated self-assembled monolayer (OH-SAM), as a surface resistant to protein adsorption, exhibits substantial potential in applications such as ship navigation and medical implants, and the appropriate strategies for designing anti-fouling surfaces are crucial. Here, we employ molecular dynamics simulations and alchemical free energy calculations to systematically analyze the factors influencing resistance to protein adsorption on the SAMs terminated with single or double OH groups at three packing densities ($\varSigma = 2.0 $nm$^{-2}$, 4.5nm$^{-2}$, and 6.5nm$^{-2}$), respectively. For the first time, we observed that the compactness and order of interfacial water enhance its physical barrier effect, subsequently enhancing the resistance of SAM to protein adsorption. Notably, the spatial hindrance effect of SAM leads to the embedding of protein into SAM, resulting in a lack of resistance of SAM towards protein. Furthermore, the number of hydroxyl groups per unit area of double OH-terminated SAM at $\varSigma = 6.5 $nm$^{-2}$ is approximately 2 to 3 times that of single OH-terminated SAM at $\varSigma = 6.5 $nm$^{-2}$ and 4.5nm$^{-2}$, consequently yielding a weaker resistance of double OH-terminated SAM towards protein. Meanwhile, due to the structure of SAM itself, i.e., the formation of a nearly perfect ice-like hydrogen bond structure, the SAM exhibits the weakest resistance towards protein. This study will complement and improve the mechanism of OH-SAM resistance to protein adsorption, especially the traditional barrier effect of interfacial water.

Keywords: molecular dynamics simulation self-assembled monolayer resistance to protein adsorption hydrogen bond interfacial water

Received: 21 February 2024
Revised: 16 March 2024
Accepted manuscript online: 03 April 2024

PACS:	87.10.Tf	(Molecular dynamics simulation)
	64.75.Yz	(Self-assembly)
	87.15.K-	(Molecular interactions; membrane-protein interactions)
	68.08.-p	(Liquid-solid interfaces)

Fund: Project supported by the National Natural Science Foundation of China (Grants No. 12075201), the Science and Technology Planning Project of Jiangsu Province, China (Grant No. BK20201428), the Postgraduate Research & Practice Innovation Program of Jiangsu Province, China (Grant No. KYCX21 3193), and the Special Program for Applied Research on Supercomputation of the NSFC-Guangdong Joint Fund (the second phase).

Corresponding Authors: Yuan-Yan Wu, Yusong Tu
E-mail: yywu@yzu.edu.cn;ystu@yzu.edu.cn

Cite this article:

Dangxin Mao(毛党新), Yuan-Yan Wu(吴园燕), and Yusong Tu(涂育松) Factors resisting protein adsorption on hydrophilic/hydrophobic self-assembled monolayers terminated with hydrophilic hydroxyl groups 2024 Chin. Phys. B 33 068701

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Factors resisting protein adsorption on hydrophilic/hydrophobic self-assembled monolayers terminated with hydrophilic hydroxyl groups

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