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Gewählte Doctoral Thesis:

Melanie Grandits (2014): Modeling of Protein-Ligand Interactions: Applications and Use of Computational Resources.
Doctoral Thesis - Institut für Molekulare Modellierung und Simulation (MMS), BOKU-Universität für Bodenkultur, pp 161. UB BOKU obvsg

Abstract:

Biological processes are driven by the interactions of proteins with ligands. To study these, computer simulations are a useful tool to gain insight at the atomic level of biomolecular complexes. Molecular dynamics simulations can describe the function and structural or dynamic properties of various systems and these findings can be utilized in diverse fields. For example, protein-ligand interaction studies are used for drug design. Additionally such studies can help in the design of functional food. This thesis presents the selective binding of specific ligands to different proteins and the resulting conformational changes of the interacting partners. Furthermore, it is emphasized that pure in silico methods need to take the underlying hardware into account in order to attain the necessary performance to study complex biological systems.

Betreuer: Oostenbrink Chris

1. Berater: Schöll-Paschinger Elisabeth