分子尺度下研究海洋污损生物的吸附机理  

Adsorption Mechanism of Marine Biofouling Under Atomic Scale

作　　者：施宏玉 邢冀琦 薛培宏 刘娟 SHI Hongyu;XING Jiqi;XUE Peihong;LIU Juan(College of Transportation Engineering,Dalian Maritime University,Dalian 116026,Liaoning,China;Department of Chemical and Biological Engineering,University of Colorado,Boulder 80309,USA)

机构地区：[1]大连海事大学交通运输工程学院,辽宁大连116026 [2]科罗拉多大学(博尔德)化学与生物工程系,美国博尔德80309

出　　处：《材料导报》2023年第7期220-226,共7页Materials Reports

基　　金：中央高校基本科研基金(3132021188);国家自然科学基金(21802014);中国博士后科学基金(2020M670718)。

摘　　要：防止生物污损是减少海洋装备的生物腐蚀、船舶航行阻力以及能源损耗的重要途径。研究污损生物粘附机制,对于海洋装备的表面处理工艺有重要的指导意义。本工作模拟研究了由藤壶粘附蛋白中高频出现的氨基酸构成的肽分子p5、p6、p13在船舶涂层材料-环氧树脂表面的吸附强度和吸附行为。计算结果表明,肽分子主要依靠-SH、-CH3和肽分子骨架吸附在环氧树脂表面。吸附强度与吸附位点的数量呈现正相关性,这与许多实验结论高度吻合。当吸附位点的数量相同时,吸附强度与肽分子构象有直接关系。肽分子中以聚丙烯螺旋(PPⅡ)为主的构象含量越多,则需要克服的二级结构中的分子内氢键势垒越高,导致吸附能数值更正,吸附强度降低。在不同的环境条件(如温度、离子浓度)下,肽分子构象也会发生改变,进而影响吸附强度。本工作从蛋白质分子构象的角度分析了海洋污损中藤壶的吸附机理,该方法也可拓展到其他污损生物吸附体系,为抗生物污损涂层的设计提供了理论依据。Biological pollution is a problem that must be faced in the development of marine resources.The research on the mechanism of biofouling adhesion can provide important guidance for the surface treatment process of marine related equipment.This work used molecular dynamics to simulate the adsorption strength and adsorption sites of peptides p5,p6 and p13 composed of amino acid frequently occurring in barnacle adhesive proteins on the surface of epoxy resin.Peptides were adsorbed on the surface of epoxy resin through-SH,-CH_(3)and peptide chain backbone.The more adsorption sites,the greater the adsorption strength.With the number of adsorption sites fixed,the adsorption strength is directly related to the conformation of the peptide chain.The higher the conformational content of PPⅡ in the peptide molecule,the higher the intramolecular hydrogen bond potential barrier in the secondary structure that needs to be overcome,resulting in a more positive adsorption energy and a decrease in the adsorption affinity.Under different environmental conditions(e.g.,temperature,ion concentration),the conformation of peptide molecules can also change,which further affects the adsorption affinity.This work revealed the adsorption mechanism of fouling organisms from the perspective of protein molecular conformation,which can be extended to other marine biofouling systems,providing a theoretical basis for the design of antifouling coatings.

关 键 词：生物污损 分子动力学 吸附位点 吸附强度 蛋白质构象 

分 类 号：O647.4[理学—物理化学]