Ph.D. Proposal: Atul Rawal, Nanoengineering

Ph.D. Proposal: Atul Rawal, Nanoengineering

Monday, February 25, 2019 Time: 9:30 AM JSNN Auditorium

Molecular Dynamics Investigation of

Collagen Mimetic Peptides (Synthetic Collagen) and Experimental Corroborations

Atul Rawal, Nanoengineering

Collagen is a pervasive, triple helical, extracellular matrix (ECM) protein, found in human body from skin and bones to blood vessel and lungs, making it biocompatible, biodegradable, capable of cell attachment, and relevant for applications in bio-polymers, tissue engineering and a plethora of other bio-medical fields. Natural collagen’s extraction from natural sources is time consuming, sometimes costly, and it is also difficult to render and could prompt undesired biological and pathogenic changes. Collagen mimetic peptides (Synthetic Collagen), without the unwanted biological entities present in the medium, has shown to mimic the unique properties that are present in natural collagen. Synthetic collagen, thus provides a superior alternative over the use of natural collagen for its utilization in a plethora of applications. Their properties have been noted to be affected by surrounding environments, including various solvents, and can be tailored toward specific applications. The overall focus of this work is to investigate the properties, self-assembly capability and behavior of these collagen mimetic peptides of lengths <10nm, leading to understanding of their feasibility in bio-printing of a composite polymeric collagen biomaterial with a blend of multiple synthetic collagen molecules. Molecular dynamics modeling is used to simulate, model and analyze various systems with different synthetic collagen peptides. Preliminary modeling results correspond closely with the hierarchical self-assembly process of these synthetic collagen molecules from triple helix to fibrils. With specific pairwise bonding between the molecules identified, the very minute presence of Hydroxyproline is highlighted, indicating it’s insignificance in collagen self-assembly. Mechanical properties of various different synthetic collagen peptides with different amino-acid sequences will be investigated. An in-depth insight into the deformation and structural properties of the collagen peptides provides an innovative significance for a multitude of bio medical engineering applications.

Composite biomaterials have also garnered a lot of attention in past decade with the explosion of 3D printing techniques and a multitude of available bio-inks. Composite materials with silk, chitin, chitosan, elastin etc. have all been explored for 3D printing with a plethora of applications in the bio-medical field, especially for tissue engineering. This work explores the possibilities and provides an understanding of a composite synthetic collagen biomaterial with not just various different synthetic collagen peptides but, also collagen-silk and collagen-elastin composites. The self-assembly capability of these material systems are investigated to see whether or not a composite material is feasible, and its sustained viability.

Through detailed molecular dynamics modeling simulations and analysis, and experimental corroborations, this work aims to provide the foundational groundwork for bio-printing novel collagen based bio-materials to address the need for a suitable replacement and fill in the void of natural collagen, by introducing collagen mimetic peptides (synthetic collagen). Such systems have relevance for a multitude of applications in the bio-medical field. This research will address the present lack of research and scientific understanding for collagen mimetic peptides, their properties and use as bio-inks and bio-materials in the field. Investigations of the mechanical properties of these peptides will also advance the present comprehension of these unique materials.

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