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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Bio Nano Interfaces and Engineering Applications
Presentation Title Computational Strategies for Amyoloidogenic Proteins Interacting with Gold NPs
Author(s) Giorgia Brancolini, Stefano Corni
On-Site Speaker (Planned) Giorgia Brancolini
Abstract Scope The interaction between proteins and nanoparticles (NPs) is central to many aspects of nanoscience and nanotechnological applications. NPs have been reported to either affect or leave unchanged protein structure and function, depending on the specific properties of the NPs surface and dimensions, the environmental conditions, the actual protein characteristics. Particular relevance has been attributed to the interaction of NPs with amyloidogenic proteins due to the interest in possible therapeutic approaches for a class of pathologies with poor treatment, if any. We present recent computational modeling advances which were pursued in the quest for a theoretical framework elucidating the association mechanisms and the ability to design and control the recognition capability of β2-microglobulin and its two amyloidogenic variants, towards: (i) 5 nm hydrophilic citrate-capped gold NPs, (ii) 2.5 nm gold NPs functionalized with hydrophobic organic ligands and (iii) glycosaminoglycans charge arrays. Recent simulations at multiple levels (enhanced sampling molecular dynamics, Brownian dynamics, and Poisson_Boltzmann electrostatics) and NMR measurements explains the origin of the observed protein perturbations in the presence of citrate-capped gold NPs. Experiments have shown that the interaction is weak in the physiological-like, conditions and it is not able to induce protein fibrillation. On the contrary, binding of the protein to hydrophobic ligands can be stronger and able to block the active sites of domain from binding to another protein, thus inhibiting the fibrillation activity.
Proceedings Inclusion? Planned: Publication Outside of TMS (Indicate publication title and publisher if known.)

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

An Electrochemical Approach to Control Surface Behavior of Peptides Self-assembling on Graphite
Analytical Study on the Effect of Interface Properties in Brick and Mortar Structured Composites
Bacterial Surface Display for Discovery and Study of Peptide-Directed Material Interfaces
Biological Fabrication of Nanodevices by Protein Supramolecules
Coarse-Grained Modeling of Interaction between Vesicle and Active Rotational Nanotube
Computational Models of Peptide-Surface Interactions Drawn from Bacterial Display Studies: Up Close and Personal
Computational Strategies for Amyoloidogenic Proteins Interacting with Gold NPs
D-1: Elucidation of Sequence-Dependent Structure/Function Relationships for Bimetallic CoPt Nanoparticles
D-2: High Affinity Surface Attachment of F1 Rotary Motors for Nanodevice Fabrication
D-3: Selection of Peptide Aptamer with Ultrahigh Affinity for TiO2 by Combination of Phage Display and Electroporation
D-4: Self-healing in Super-tough Double Network Hydrogels
Design Rules for Molecularly Interfacing Biology and Engineered Solids towards Biomimetic Devices
Designer Self-assembling Peptides for Programming the Bio-material Interface
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Engineered Interfaces for Dehydrogenase Based Self-Integrated Electrode System
Engineering of Bio-Nano Interfaces on 2D Nanomaterials by Self-Assembled Peptides
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Gene Expression Profiling of Preosteoblasts on Conventional and Nanostructured Bulk Titanium
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Rules of Induction Towards Chimeric Antimicrobial Peptide Design as Implant Biocoatings
Self-reinforced Fibro-porous 3D Tubes for Vascular Graft Applications
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Synthesis of Self-cleaning, Transparent and Superhydrophobic/Oleophobic Metal Oxide Coatings by Atmospheric Pressure Plasma Technique
The Structure and Mechanics of the Interfaces within Biological and Bio-inspired Materials
Thermodynamic Characterization of Self-Assembled Peptides on Graphite

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