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Density Functional Theory Study on the Cross-Linking of Mussel Adhesive Proteins
Matin, MA; Chitumalla, RK; Lim, M; Gao, XF; Jang, J; Gao XF(高兴发)
2015
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号119期号:17页码:5496-5504
摘要The water-resistant adhesion of mussel adhesive proteins (MAPs) to a wet surface requires a cross-linking step, where the catecholic ligands of MAPs coordinate to various transition-metal ions. Fe(III), among the range of metal ions, induces particularly strong cross-linking. The molecular details underlying this cross-linking mediated by transition-metal ions are largely unknown. Of particular interest is the metalligand binding energy, which is the molecular origin of the mechanical properties of cross-linked MAPs. Using density functional theory, this study examined the structures and binding energies of various trivalent metal ions (TiGa) forming coordination complexes with a polymeric ligand similar to a MAP. These binding energies were 1 order of magnitude larger than the physisorption energy of a catechol molecule on a metallic surface. On the other hand, the coordination strength of Fe(III) with the ligand was not particularly strong compared to the other metal ions studied. Therefore, the strong cross-linking in the presence of Fe(III) is ascribed to its additional ability as an oxidant to induce covalent cross-linking of the catecholic groups of MAPs.
文章类型Article
学科领域Chemistry
DOI10.1021/acs.jpcb.5b01152
收录类别SCI ; EI
WOS类目Chemistry, Physical
WOS记录号WOS:000353931000018
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228509
专题多学科研究中心
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Matin, MA,Chitumalla, RK,Lim, M,et al. Density Functional Theory Study on the Cross-Linking of Mussel Adhesive Proteins[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2015,119(17):5496-5504.
APA Matin, MA,Chitumalla, RK,Lim, M,Gao, XF,Jang, J,&高兴发.(2015).Density Functional Theory Study on the Cross-Linking of Mussel Adhesive Proteins.JOURNAL OF PHYSICAL CHEMISTRY B,119(17),5496-5504.
MLA Matin, MA,et al."Density Functional Theory Study on the Cross-Linking of Mussel Adhesive Proteins".JOURNAL OF PHYSICAL CHEMISTRY B 119.17(2015):5496-5504.
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