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Anna Katharina Hildebrandt

Disialoganglioside GD2, a relevant tumor antigen, is overexpressed on numerous malignancies as melanomas, leptomeningeal cancers, osteosarcomas and neuroblastomas. The chimeric anti-GD2 antibody ch14.18 is presently applied in clinical trials for targeting GD2 overexpressing advanced melanoma and osteosarcoma, as well as neuroblastoma. For developing an active immunotherapy, we defined peptide mimics of the 14.18 epitope on GD2. By biopanning a random peptide phage display library with the antibody, thirteen GD2 mimotope candidates could be identified.
Numerous applications in Computational Biology process molecular structures and hence require not only reliable atomic cordinates, but also correct bond order information. Regrettably, this information is not always provided in molecular databases like the Cambridge Structural Database or the Protein Data Bank. Very different strategies have been applied to derive bond order information, most of them relying on the correctness of the atom coordinates. We extended a different ansatz proposed by Wang et al.
Molecular geometric properties, such as volume, exposed surface area, and occurrence of internal cavities, are important inputs to many applications in molecular modeling. In this work we describe a very general and highly efficient approach for the accurate computation of such properties, which is applicable to arbitrary molecular surface models. The technique relies on a high performance ray casting framework that can be easily adapted to the computation of further quantities of interest at interactive speed, even for huge models.

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