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Anna Katharina Dehof

Understanding protein structures is a crucial step in creating molecular insight for researchers as well as students and pupils. The enormous scaling gap between an atomic point of view and objects in daily life hampers developing an intuitive relation between them. Especially for high school students, it can be dif?cult to understand the spatial relations of a protein structure. Due to lack of direct imaging techniques, molecules can only be explored by studying abstract molecular models. Here, the use of Augmented reality (AR) techniques has proven to strongly improve structural perception.
Motivation: Numerous applications in Computational Biology process molecular structures and hence strongly rely not only on correct atomic coordinates but also on correct bond order information. For proteins and nucleic acids, bond orders can be easily deduced but this does not hold for other types of molecules like ligands. For ligands, bond order information is not always provided in molecular databases and thus a variety of approaches tackling this problem have been developed. In this work, we extend an ansatz proposed by Wang et al.

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