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Title: Investigation of Adhesion Mechanism of Mussel Foot Proteins in Marine Environment using Periodic Density Functional Theory
Authors: Ilyas, Muhammad
Keywords: Physical Sciences
Issue Date: 2022
Publisher: University of Peshawar, Peshawar.
Abstract: Density functional theory was employed to investigate the mussel adhesion of foot protein i.e. catechol, alanine, proline and lysine adhesion on dry and wet silica surfaces. It is believed that for the strong and unique attachment of mussels is only because of the catechol on different surfaces in sea water. To elaborate adhesion features, calculations based on DFT were implemented for all the molecules adsorption on the surface of silica. The adsorption energy for the structures were calculated on the cristobalite silica (100) substrate. All the organic molecules adhered to the surface with 3 to 4 bonds which are hydrogen bond in nature. This strong versatile attachment of molecules was attained through twisting of the hydroxyls. The purposely secreted adhesive protein by mussels is their interaction with material objects to strongly attach is the animal survival in marine environment. The interaction of adhesive protein gravely damages the materials surfaces to it binds is bio fouling. The associated problems with biofouling are, stimulate corrosion, resistance and energy wastage especially of marine vessels, and damage of biomedical implants such as orthopedics, catheters and neural electrodes to name a few. Researchers are still far to confront the permanent attachment of mussel adhesive protein or even to revert it. An in-depth understanding of the underlying principle and mechanism of such interaction can play a key role in designing new materials and modifying the existing ones. In order to address the grievous problems induced by permanent binding of adhesive protein, a novel as well as challenging method is developed to electrically control the retroversion of permanently attached adhesive proteins.This technique will make it easier to integrate with electronic devicesdue to which detaching could be automated like pushing a button." which can be used underwater glue, prostatic attachment, wound dressings and car parts. Density functional theory (DFT) based molecular dynamic simulation has been employed to minimize bio fouling via adsorption and controlled retroversion; the detachment of permanently attached adhesive protein by electrical stimulus. To overcome the damages caused to the vessels in sea, under water construction, medical implants in terms of bio fouling an electric stimulus were applied to the strongly attached molecules in order to reverse the fouling i.e. the strong attachment to different materials in the environment. The magnitude of electric field was human bearable if implemented for biomedical purpose i.e. 2 eV ~ 20eV at 300 K. Reversing the strong adhesion of all the molecules were attained successfully
Gov't Doc #: 25738
Appears in Collections:PhD Thesis of All Public / Private Sector Universities / DAIs.

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