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Anna Katharina Dehof

Structural biology is based on an important observation: the function of a biomolecule is determined by its three-dimensional structure and its physico-chemical properties. Hence, visualization, modeling, and simulation of molecular structures and of their properties are crucial tools of the field. Typically, the graphical interfaces to molecular modeling packages are aimed at domain experts with significant experience and require an extensive learning period.
Abstract NMR chemical shift prediction plays an important role in various applications in computational biology. Among others, structure determination, structure optimization, and the scoring of docking results can profit from efficient and accurate chemical shift estimation from a three-dimensional model.

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