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 de-signing 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(Σ=2.0 nm-2,4.5 nm-2,and 6.5 nm-2),respectively.For the first time,we observed that the compactness and order of interfacial water enhance its physical barrier effect,subsequently en-hancing 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 Σ=6.5 nm-2 is approximately 2 to 3 times that of single OH-terminated SAM at Σ=6.5 nm-2 and 4.5 nm-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 struc-ture,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.
基金项目
国家自然科学基金(12075201)
Science and Technology Planning Project of Jiangsu Province,China(BK20201428)
Postgraduate Research & Practice Innovation Program of Jiangsu Province,China(KYCX21_3193)
Special Program for Applied Research on Supercomputation of the NSFC-Guangdong Joint Fund(the second phase)()
NETL
NSTL
万方数据