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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Bio-Nano Interfaces and Engineering Applications
Presentation Title Molecular Recognition and Assembly of Biomaterials: Computational and Data Science Tools for Property Predictions
Author(s) Hendrik Heinz
On-Site Speaker (Planned) Hendrik Heinz
Abstract Scope The development of biologically inspired materials typically involves extensive trial-and-error studies. Rational understanding and design using modeling and simulation become increasingly feasible due to more accurate models and affordable computing resources. We will share atomic-level insights insights into biomaterials properties at the 1 to 1000 nm scale using the Interface force field (IFF), including recognition and assembly of metal, oxide, and biomineral nanostructures mediated by biomolecules and polymers. Examples include nucleation and growth of bone, low dimensional materials, catalysts, hydrogels, and therapeutics. We will then discuss new opportunities using reactive simulations (IFF-R) and data science tools to learn and interpret the information contained in large computational and experimental data sets to accelerate property predictions. We outline the process of generating a feature representation, the translation into reinforcement learning with nodes and edges, and Bayesian-based uncertainty quantification of predicted properties. Requirements for data sets and first applications will be described.
Proceedings Inclusion? Planned: Publication Outside of TMS


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Application of Titanium Dioxide Nanotubes and Lattice Light-sheet Microscopy in Establishing Early-stage Cellular Response Mechanisms
Attachment Surface Energy as an Indicator for Adhesion of Nitrifying Bacteria
B-26: Fabrication of Nanogenerator and Its Potential Application in Implantable Biomedical Devices
Bioinspired Mineralization of Natural Polymers for Biomedical Applications
Biological Crystallization of Ultrahard Teeth and Translation to Multi-functional Materials
Biological Fate of Engineered Nanomaterials: Tracing Aggregation/degradation and Nanomaterial Dose In-vitro and In-vivo
Cancer Cell Mechanics: The Role of Actin
Chiral Inorganic Nanostructures
Enabling Manufacturing at the Bio-Nano Interface using Gyratory Forming
Enzymes Grafted on Electrodes for Biofuel Cells: Lessons from Multiscale Modeling Approaches
Functional Nanomaterials and Their Applications in the Therapy of Cancer and Infectious Diseases
Inkjet Printed Nano-patterned Aptamer-based Sensors for Improved Optical Detection of Foodborne Pathogens
Molecular Mechanisms in Metal Oxide Nanoparticle Interactions with Biomolecules
Molecular Recognition and Assembly of Biomaterials: Computational and Data Science Tools for Property Predictions
Monitoring Interaction of Nanomaterials with Biomolecules and Their Dosimetry at Single Cell Level
Nano-engineered DNA based Hydrogel as a New Injectable Drug Delivery Platform
Peptides as Modulators of Materials Properties: Case Study MOFS and Composites based on ZnO
The Internal Nano-interfaces of Spider Silk: Finding the Molecular-scale Origins of its Strength

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