Disputation von Lennart Heinzerling am 24.10.2014, 13:15 Uhr, ZBH Raum 16
24. Oktober 2014, von Reinhard Zierke
Foto: Fachschaft Informatik
Einladung zur öffentlichen Disputation
von Herrn M.Sc.-Bioinf. Lennart Heinzerling:“Accelerating Force Field-Based Optimizations of Protein-Ligand Complexes”
Einladung zur öffentlichen Disputation
von Herrn M.Sc.-Bioinf. Lennart Heinzerling
Freitag, 24. Oktober 2014 um 13:15 Uhr
im Zentrum für Bioinformatik, Bundesstraße 43, Raum 16
“Accelerating Force-Field-Based Optimizations of Protein-Ligand Complexes”
Abstract:
Fast computational methods that predict the interplay of proteins and ligands are typically guided by coarse and approximative knowledge-based or empirical scoring functions that quickly evaluate generated complexes. Subsequently, these structures are frequently refined with potential energy minimizations that rely on molecular mechanics force fields as objective functions. This step is notoriously time consuming and thus impairs the runtime behavior of fast computational methods.
This talk addresses this drawback and presents GPUperTrooper, a fast and versatile force field-based energy minimization method designed for single instruction, multiple data architectures. It is demonstrated that GPUperTrooper performs on par with widely used state-of-the-art energy minimization methods. At the same time, this method speeds computations up by two or three orders of magnitude. Additionally, GPUperTrooper's computations typically save approximately 90% electric energy. This renders GPUperTrooper suitable for time- and cost-efficient application in large- and small-scale scenarios.
Prof. Dr. Thomas Ludwig
(Vorsitzender des Promotionsprüfungsausschusses)