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

[1] Jain A and Bhosle N B 2009 Biofouling 25 13
[2] Ma C, Yang H, Zhou X, Wu B and Zhang G 2012 Colloid Surface B 100 31
[3] Li X, Li S, Huang X, Chen Y, Cheng J and Zhan A 2021 Mar. Environ. Res. 170 105409
[4] de Carvalho C C C R 2018 Front. Mar. Sci. 5 126
[5] Martins M C L, Fonseca C, Barbosa M A and Ratner B D 2003 Biomaterials 24 3697
[6] Choi S, Yang Y and Chae J 2008 Biosens. Bioelectron. 24 893
[7] Guo J, Zhang P, Chen Y, Shen Y, Hu X, Yan P, Yang J, Fang F, Li C, Gao X and Wang G 2015 Chem. Eng. J. 279 516
[8] Miyake T, Tanii T, Kato K, Zako T, Funatsu T and Ohdomari I 2007 Nanotechnology 18 305304
[9] Huang S, Hou Q, Guo D, Yang H, Chen T, Liu F, Hu G, Zhang M, Zhang J and Wang J 2017 RSC. Adv. 7 39530
[10] Zhao J, Wang Q, Liang G and Zheng J 2011 Langmuir 27 14876
[11] Wang Q, Zhao C, Zhao J, Wang J, Yang J C, Yu X and Zheng J 2010 Langmuir 26 3308
[12] Peng C, Liu J, Zhao D and Zhou J 2014 Langmuir 30 11401
[13] Li M, Xie Y, Lin F R, Li Z, Yang S and Jen A K 2023 Innovation 4 100369
[14] Wang Q, Zhao J, Yu X, Zhao C, Li L and Zheng J 2010 Langmuir 26 12722
[15] Mao D, Wang X, Wu Y, Gu Z, Wang C and Tu Y 2021 Nanoscale 13 19604
[16] Mao D, Wu Y Y and Tu Y 2023 Phys. Chem. Chem. Phys. 25 21376
[17] Zhang Z and Dai J 2024 Innovation 5 100595
[18] Shenogina N, Godawat R, Keblinski P and Garde S 2009 Phys. Rev. Lett. 102 156101
[19] Guo P, Tu Y, Yang J, Wang C, Sheng N and Fang H 2015 Phys. Rev. Lett. 115 186101
[20] Chen Z, Qi C, Teng X, Zhou B and Wang C 2021 Commun. Theor. Phys. 73 115501
[21] Qu M, Huang G, Liu X, Nie X, Qi C, Wang H, Hu J, Fang H, Gao Y, Liu W T, Francisco J S and Wang C 2022 Chem. Sci. 13 10546
[22] Miao W, Tian Y and Jiang L 2022 Acc. Chem. Res. 55 1467
[23] Tian Y and Jiang L 2013 Nat. Mater. 12 291
[24] Jakob M, Lubkowski J, O’Keefe B R and Wlodawer A 2015 Acta Crystallogr F. 71 1429
[25] He C, Zhang H, Lin C, Wang L and Yuan S 2017 Chem. Phys. Lett. 676 144
[26] Fan X, Fang Y, Zhou W, Yan L, Xu Y, Zhu H and Liu H 2021 Mater. Horiz. 8 997
[27] Ou X, Xue B, Lao Y, Wutthinitikornkit Y, Tian R, Zou A, Yang L, Wang W, Cao Y and Li J 2020 Sci. Adv. 6 eabb7620
[28] Xuan Z, Li J, Liu Q, Yi F, Wang S and Lu W 2021 Innovation 2 100081
[29] Berendsen H J C, Grigera J R and Straatsma T P 1987 J. Phys. Chem. 91 6269
[30] Azam F, Eid E E M and Almutairi A 2021 J. Mol. Struct. 1246 131124
[31] Van Der Spoel D, Lindahl E, Hess B, Groenhof G, Mark A E and Berendsen H J 2005 J. Comput. Chem. 26 1701
[32] Abraham M J, Murtola T, Schulz R, Páll S, Smith J C, Hess B and Lindahl E 2015 Software X 1-2 19
[33] Jorgensen W L, Maxwell D S and Tirado-Rives J 1996 J. Am. Chem. Soc. 118 11225
[34] Darden T, York D and Pedersen L 1993 J. Chem. Phys. 98 10089
[35] Essmann U, Perera L, Berkowitz M L, Darden T, Lee H and Pedersen L G 1995 J. Chem. Phys. 103 8577
[36] Hess B, Bekker H, Berendsen H J C and Fraaije J G E M 1997 J. Comput. Chem. 18 1463
[37] Aldeghi M, Heifetz A, Bodkin M J, Knapp S and Biggin P C 2016 Chem. Sci. 7 207
[38] Mobley D L, Chodera J D and Dill K A 2006 J. Chem. Phys. 125 084902
[39] Beutler T C, Mark A E, van Schaik R C, Gerber P R and van Gunsteren W F 1994 Chem. Phys. Lett. 222 529
[40] Pastor R W, Brooks B R and Szabo A 2006 Mol. Phys. 65 1409
[41] Shirts M R and Chodera J D 2008 J. Chem. Phys. 129 124105
[42] Luan B, Huynh T, Zhao L and Zhou R 2015 ACS Nano 9 663
[43] Ye R, Song W, Feng M and Zhou R 2021 Nanoscale 13 19255
[44] Feng M, Kang H, Yang Z, Luan B and Zhou R 2016 J. Chem. Phys. 144 225102
[45] Mao D, Wang X, Zhou G, Zeng S, Chen L, Chen J and Dai C 2019 Chin. Phys. Lett. 36 103101
[46] Tu Y, Lu H, Zhang Y, Huynh T and Zhou R 2013 J. Chem. Phys. 138 015104
[47] Tu Y, Zhou R and Fang H 2010 Nanoscale 2 1976
[48] Tu Y, Xiu P, Wan R, Hu J, Zhou R and Fang H 2009 Proc. Natl. Acad. Sci. USA 106 18120

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

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