Disputation von Eva Nittinger am 15.06.2018, 14:00 Uhr, ZBH Raum 16

15. Juni 2018, von Reinhard Zierke

Einladung zur hochschulöffentlichen Disputation
im Rahmen des Promotionsverfahrens von
Frau Eva Nittinger

Titel der Dissertation:
Water molecules within the HYDE scoring function: placement, optimization and energetic contributions

Abstract:
Water molecules play an important role in biological complexes, from sur-rounding solvent, to structural aspects, to catalytic functionalities. In this thesis, a strategy for water molecule placement and their energetic evaluation based on the previous developed HYDE scoring function was developed. Hydrogen bond geometries were exploited to identify available space for a water molecule inside a protein. This available space was used to place water molecules and, finally, score those positions with HYDE. Due to a short run-time, the water placement procedure displays a solid foundation for scoring protein-ligand interfaces with a consistent representation of water molecules.

Datum und Uhrzeit: Freitag, 15. Juni 2018 um 14:00 Uhr
Ort: ZBH - Zentrum für Bioinformatik, Bundesstr. 43, Raum 16, 20146 Hamburg
Betreuer: Prof. Dr. Matthias Rarey

Prof. Dr. Matthias Rarey
Vorsitzender des Fach-Promotionsausschusses Informatik