Molecular Dynamics Investigation of Self- Association of Synthetic Collagen and Spider Silk Composite System for Biomate
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MRS Advances © 2020 Materials Research Society DOI: 10.1557/adv.2019.490
Molecular Dynamics Investigation of SelfAssociation of Synthetic Collagen and Spider Silk Composite System for Biomaterial Applications Atul Rawal1, Kristen L. Rhinehardt2 and Ram V. Mohan1 1 Joint School of Nanoscience & Nanoengineering, North Carolina A&T State University, Greensboro, NC 27401, U.S.A.
2
Computational Science & Engineering, North Carolina A&T State University, Greensboro, NC 27401 U.S.A.
ABSTRACT
Bio-composite materials with optimal mechanical and structural properties and capability of cell differentiation are crucial for tissue engineering. Synthetic collagen proteins with lengths of approximately 10 nanometers, along with natural spider silk proteins provide an opportunity for development of an optimal biomaterial for scaffolding applications in tissue engineering. This combines unique mechanical, structural and biological properties of two of the nature’s best polymer proteins, albeit the collagen used in the present work is of the synthetic nature, it mimics the properties and advantages of natural collagen itself. In the present work, we study the binding capability of these proteins at a molecular level via molecular dynamics modeling. Spider silk and synthetic collagen protein molecular models in biophysical saline conditions under standard pressure and temperature are investigated to understand if natural binding occurs between the two without any other external factors. An initial minimum separation of 10 angstroms between the proteins was used. Binding was observed between the two proteins throughout the dynamic simulation of 100 nanoseconds. The radius of gyration and minimum distance between the proteins shows a decreasing separation between the two proteins until a stable distance of 2.5 nanometers and 0.2 nanometers respectively, is achieved. Binding is further observed between the proteins via formation of strong and stable hydrogen bonds. A hydrogen bond between collagen Proline31 and silk Serine-96 was observed to be the most stable and frequent bond between the single collagen and silk system. Results clearly indicate a self-assembly behavior of these two systems illustrating their potential as a biomaterial for tissue engineering.
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INTRODUCTION Tissue engineering is a multidisciplinary field that encompasses a plethora of scientific and engineering disciplines, with one of these being the field of biomaterials. From natural polymers to synthetic resins, bio-materials used for tissue engineering have come in various shapes and forms. One of the main applications of biomaterials within tissue engineering is the development of scaffolds. Scaffolds provide the template for tissue formation and an appropriate environment for the growth of cells, tissues and organs. When
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