(735a) Computational Studies on Modeling, Simulating and Designing Amyloid Biomaterials
In this presentation we are focusing on the use of computational methods, including modeling, simulations and design, to tune the properties of amyloid forming peptides so as to discover novel functional amyloid biomaterials in three different applications. In the first application, we designed amyloid biomaterials encompassing cell-adhesion and metal-binding properties by computationally incorporating the cell-adhesive motif RGD and an exposed cysteine residue, optimally, at an amyloid scaffold (2). In the second application, we designed amyloid biomaterials encompassing cell-adhesion and cross-linking properties by computationally incorporating the cell-adhesion motif RGD and optimally placing tyrosine residues at suitable positions for cross-linking. In the third application, we designed amyloid biomaterials capable of binding to cesium ions using a novel computational design strategy of our lab to functionalize amyloid materials (3). In all applications, we used molecular dynamics simulations in CHARMM (4) with extensive structural analyses, combined with novel tools we developed to functionalize amyloid biomaterials. Our results have been experimentally validated, and thus the newly computationally modeled, simulated and designed materials in the first two applications can constitute promising agents of the future in tissue-engineering, while the materials of the third application capturing cesium ions can be potentially used to capture radioactive cesium ions from contaminated water or blood.
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