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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Main Authors: Shabeer Ahmad Mian, Younas Khan
Format: Article
Language:English
Published: Hindawi Limited 2017-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2017/8756519
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spelling 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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