Research

In recent years, molecular informatics has transformed from a niche discipline into a driving force of the research and development of functional small molecules such as drugs and agrochemicals. Advanced algorithms as well as powerful computer hardware are now opening unprecedented opportunities for the targeted design of safe and efficacious small molecules. However, the full potential of computational methods in the biosciences is by far not exploited yet. One of the main reasons for this situation is the fact that the most powerful technologies in molecular informatics, machine learning and simulations in particular, depend on the availability of substantial amounts of high-quality data for development and validation. Despite recently launched initiatives to boost collaborative research and learning, the vast majority of high-quality chemical, biological and structural data remain behind corporate firewalls, inaccessible for research by experts in academia. This initiative for the Christian Doppler Laboratory for Molecular Informatics in the Biosciences seeks to push the frontiers of machine learning and molecular dynamics simulations technologies for the prediction of small-molecule bioactivity by supporting three expert academic research groups of the University of Vienna and the University of Natural Resources and Life Sciences (BOKU) with big data on the chemical and biological properties of small molecules, and with significant capacities for experimental testing and method validation. The unique synergy that will be generated by this consortium stems from two important factors: First, the two industry partners of this consortium have strong interest in cheminformatics but their business areas are non-competing. Second, and from a scientific point highly important, these industry partners focus on distinct chemical spaces, opening a unique opportunity for academics to boost the capacity and applicability of in silico methods with uniquely diverse, high-quality data.

Natural wood coatings based on vegetable oils and waxes fulfill an important function for high-quality furniture and flooring. While they provide a pleasant look and natural feel to wooden surfaces, protection against liquids, especially water, and mechanical stability are often unsatisfactory. Inspired by the water-repellent properties of the natural lotus leaf, we propose a new approach for bio-based wood coatings that combines the beneficial effect of natural wax with the mechanical strength of cellulose nanocrystals. We hypothesize that micrometer-sized wax particles coated with hydrophobized cellulose nanocrystals can be produced in an emulsion-based process. Furthermore, we propose that once applied to a wood surface, either in combination with a natural oil or alternatively as a stand-alone solution, the microscale texture of the wax particles in combination with the nanoscale texture of the hydrophobic cellulose nanocrystals imparts strong water repellent properties to the surface. It is expected that the presence of cellulose nanocrystals will also significantly improve the mechanical resistance of the coating system. Overall, the proposed project thus aims to achieve significant scientific novelty in bio-based wood coatings, while at the same time providing a clear vision for practical application.

To address problems related to climate change, like food or energy supply and use, modern material science and research in complex systems like soil science need the most modern characterization techniques. These are usually only accessible in large scale facilities, like Synchrotrons with limited access, while easily accessible high-end research infrastructure is needed on a local basis. We aim at the installation of a unique in-situ materials characterization laboratory with the possibility of ultra-small X-ray scattering and in-situ scanning electron microscopy. This will allow to investigate the morphology and properties of complex systems like bio-based composites and soil aggregates and particles from the nano-meter scale up into the micro-meter range on an integral basis and to follow the fracture and ultra-high cycle fatigue properties of technical materials in-situ. The goal is to enable characterization techniques that are otherwise not possible in the laboratory: In-situ fatigue testing, micro-meter range SAXS. This will allow to study fatigue properties of nano-modified polymers and metals as well as composition, morphologies and behavior of soils. We plan at many further applications in the field of bio materials and bio-based materials. The laboratory will be implemented in course of a Core Facility at BOKU including a dedicated data infrastructure for open data policy and automated data evaluation including AI-concepts.