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ABSTRACT
Keratin is a type of filament protein present inside cells. It exists in many types of cells but it is very important for epithelial cells, which make up the skin. Keratin is also found in the hair, nails, glands and organs. Keratins produced in the suprabasal cells of the soft-keratinising and cornifying epidermis of the skin differ from the keratins produced in the suprabasal epithelial cells of the hard-keratinising and cornifying epidermis of the hair cortex, hair cuticle or plate of the human fingernail. Keratin covers all intermediate filament-forming proteins with specific physicochemical properties and produced in any vertebrate epithelia.
In this study I carried out Molecular Dynamics simulation on the Heterocomplex of coil 2B domains of human intermediate filament proteins, keratin 5 (KRT5) and keratin 14 (KRT14) (3TNU) using the Avogadro software, by importing the molecule, visualising, optimising its geometry and minimising its energy to obtain results.
The results obtained hereinafter show that the global minimum energy value is the same across different steps per update. The study gives us an understanding of the importance of Molecular Dynamics simulation in studying complex molecules.
