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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Bio-nano Interfaces and Engineering Applications Symposium
Presentation Title Discovery of Biomaterials by Simulation and Experiment: Catalysts, Composites, and Therapeutics
Author(s) Hendrik Heinz
On-Site Speaker (Planned) Hendrik Heinz
Abstract Scope The discovery of novel functional materials remains largely driven by tedious trial-and-error studies, whereby the rational understanding and design using modeling and simulation play an increased role thanks to more affordable computing resources. This talk surveys modeling techniques and their capabilities at the 1 to 1000 nanometer scale, describing molecular recognition mechanisms on metals, oxides, and biominerals (apatites). Applications to nanocrystal growth, catalyst design, composites, and therapeutics are shown. To support such applications, the mechanism of specific adsorption of polymers and biomacromolecules onto metallic and oxidic nanostructures will be described in atomic detail resulting from simulations with novel force fields and surface models in comparison to measurements (Figure 1). On oxidic nanoparticles such as silica and apatites, it is shown how changes in pH lead to similarity scores of attracted peptides lower than 20%, supported by model surfaces of appropriate surface chemistry and data from adsorption isotherms and crystal growth.
Proceedings Inclusion? Planned: Publication Outside of TMS (Indicate publication title and publisher if known.)


Bioconjugated Nanoparticle Imaging Probes for Molecular Imaging with Computed Tomography
Biofilm Formation Behavior on Polymer Brush Surfaces by E. Coli and S. Epidermidis
Biomolecular Design of Soft Interfaces for Technology and Medicine
Chemically Functionalised Graphene FET with Double Conductance Minima for the Label-free Sensing of Exosomes
Connecting Biology and Electronics with Protons: From Ion Channels to Cells
Discovery of Biomaterials by Simulation and Experiment: Catalysts, Composites, and Therapeutics
Effects of Hydration and Mineralization on the Mechanical Behavior of Collagen Fibrils
Investigating the Interaction of Amyloidogenic Proteins with Inorganic Surfaces, Nanoparticles and Biomolecules by Atomistic Simulations
Modeling the Mechanics of Cancer Cells on Tissue Engineering Substrates
Nanoclay Based Tissue Engineering Scaffolds for Mimicking Biointerfaces in Mesenchymal to Epithelial Transision of Prostate and Breast Cancer Metastasis to Bone
Nanoscale Structure and Properties of Biomaterials
New Antimicrobial Peptides Generated through Genetic Algorithm Approach Using Chemical Property Based Cross-over
Oligopeptides and Recombinamers at Surfaces and Interfaces to Address Oral Infections
Revealing the Full Hierarchical Structure of Spider Silks across All Length Scales
Revealing the Multi-functional Surface and Material Property of Venus Flytrap (Dionaea Muscipula)
Single Molecular Imaging of Fluorescent-tagged Peptides Diffusing on a Surface of Boron Nitride
Surface Modification of Ti6Al4V to Confer Antibacterial Properties against Listeria Monocytogenes
Synthesis and Characterization of Superomniphobic Surfaces Inspired by Springtails
Transmission Synchrotron X-ray Tomography and Nano-indentation Measurements for the Investigation of the Teeth Microstructure of Dinosaurs
Use of Nanostructured Diamond in Medical Device Applications

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