The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional Theory
Marine mussels strongly adhere to various surfaces and endure their attachment under a variety of conditions. In order to understand the basic mechanism involved, we study the adsorption of L-dopa molecule on hydrophilic geminal and terminal isolated silanols of silica (001) surface. High content of...
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doaj-e4fb9d9c9adf4c64a716a7884e272eea2020-11-24T21:21:07ZengHindawi LimitedJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/87565198756519The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional TheoryShabeer Ahmad Mian0Younas Khan1Department of Physics, University of Peshawar, Peshawar, PakistanDepartment of Physics, University of Peshawar, Peshawar, PakistanMarine mussels strongly adhere to various surfaces and endure their attachment under a variety of conditions. In order to understand the basic mechanism involved, we study the adsorption of L-dopa molecule on hydrophilic geminal and terminal isolated silanols of silica (001) surface. High content of modified amino acid L-dopa is found in the glue-like material secreted by the mussels through which it sticks to various surfaces under water. To understand the adsorption behavior, we have made use of periodic Density Functional Theory (DFT) study. The L-dopa molecule adheres to silica surfaces terminated with geminal and terminal silanols via its catechol part. In both cases, the adhesion is achieved through the formation of 4 H-bonds. A binding energy of 29.48 and 31.67 kcal/mol has been estimated, after the inclusion of dispersion energy, for geminal and terminal silanols of silica, respectively. These results suggest a relatively stronger adhesion of dopa molecule for surface with terminal isolated silanols.http://dx.doi.org/10.1155/2017/8756519 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Shabeer Ahmad Mian Younas Khan |
spellingShingle |
Shabeer Ahmad Mian Younas Khan The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional Theory Journal of Chemistry |
author_facet |
Shabeer Ahmad Mian Younas Khan |
author_sort |
Shabeer Ahmad Mian |
title |
The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional Theory |
title_short |
The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional Theory |
title_full |
The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional Theory |
title_fullStr |
The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional Theory |
title_full_unstemmed |
The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on α- and β-Cristobalite Silica Using Density Functional Theory |
title_sort |
adhesion mechanism of marine mussel foot protein: adsorption of l-dopa on α- and β-cristobalite silica using density functional theory |
publisher |
Hindawi Limited |
series |
Journal of Chemistry |
issn |
2090-9063 2090-9071 |
publishDate |
2017-01-01 |
description |
Marine mussels strongly adhere to various surfaces and endure their attachment under a variety of conditions. In order to understand the basic mechanism involved, we study the adsorption of L-dopa molecule on hydrophilic geminal and terminal isolated silanols of silica (001) surface. High content of modified amino acid L-dopa is found in the glue-like material secreted by the mussels through which it sticks to various surfaces under water. To understand the adsorption behavior, we have made use of periodic Density Functional Theory (DFT) study. The L-dopa molecule adheres to silica surfaces terminated with geminal and terminal silanols via its catechol part. In both cases, the adhesion is achieved through the formation of 4 H-bonds. A binding energy of 29.48 and 31.67 kcal/mol has been estimated, after the inclusion of dispersion energy, for geminal and terminal silanols of silica, respectively. These results suggest a relatively stronger adhesion of dopa molecule for surface with terminal isolated silanols. |
url |
http://dx.doi.org/10.1155/2017/8756519 |
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