Adsorption of catechol on a wet silica surface: density functional theory study

被引：46

作者：

Mian, Shabeer Ahmad ^{[1
]}

Gao, Xingfa ^{[2
]}

Nagase, Shigeru ^{[3
]}

Jang, Joonkyung ^{[1
]}

机构：

[1] Pusan Natl Univ, Dept Nanomat Engn, Miryang 627706, South Korea

[2] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA

[3] Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2011年 / 130卷 / 2-3期

基金：

新加坡国家研究基金会;

关键词：

Mussel adhesion; Catechol; Silica; Water; Density functional theory; MARINE MUSSEL; DOPA; ADHESION; PROTEIN;

D O I：

10.1007/s00214-011-0982-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Marine mussel proteins adhere permanently to diverse wet surfaces via their catechol (1, 2-dihydroxybenzene) functionality. To elucidate the molecular mechanism underlying this water-resistant adhesion, we performed density functional theory calculations for the competitive adsorption of catechol and water on a wet silica surface. Results show the energetic spontaneity of the reaction; catechol displaces water molecules and adheres directly to the surface. This result was subsequently corroborated by our molecular dynamics simulation.

引用

页码：333 / 339

页数：7

共 32 条

[1] Hydrolysis of a two-membered silica ring on the amorphous silica surface [J].

Du, MH ;

Kolchin, A ;

Cheng, HP .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (02) :1044-1054

[2] Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].

Grimme, Stefan .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799

[3] Adhesion of DOPA-Functionalized Model Membranes to Hard and Soft Surfaces [J].

Guvendiren, Murat ;

Brass, David A. ;

Messersmith, Phillip B. ;

Shull, Kenneth R. .

JOURNAL OF ADHESION, 2009, 85 (09) :631-645

[4] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

[5] The Dissociated Amorphous Silica Surface: Model Development and Evaluation [J].

Hassanali, Ali A. ;

Zhang, Hui ;

Knight, Chris ;

Shin, Yun Kyung ;

Singer, Sherwin J. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (11) :3456-3471

[6] METHODS OF CONJUGATE GRADIENTS FOR SOLVING LINEAR SYSTEMS [J].

HESTENES, MR ;

STIEFEL, E .

JOURNAL OF RESEARCH OF THE NATIONAL BUREAU OF STANDARDS, 1952, 49 (06) :409-436

[7] Density functional theory augmented with an empirical dispersion term.: Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations [J].

Jurecka, Petr ;

Cerny, Jiri ;

Hobza, Pavel ;

Salahub, Dennis R. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (02) :555-569

[8]

Lee H, 2007, NATURE, V448, P338, DOI 10.1038/nature05968

[9] Elucidating the Bimodal Acid-Base Behavior of the Water-Silica Interface from First Principles [J].

Leung, Kevin ;

Nielsen, Ida M. B. ;

Criscenti, Louise J. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (51) :18358-18365

[10] Density Functional Theory Study of Catechol Adhesion on Silica Surfaces [J].

Mian, Shabeer A. ;

Saha, Leton C. ;

Jang, Joonkyung ;

Wang, Lu ;

Gao, Xingfa ;

Nagase, Shigeru .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (48) :20793-20800

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