Dynamical aspects of molecular recognition and signal propagation in biomolecules

• Applicant: Dr. Oliver Lange
• Subject Area: Structural Biology
• Term: from 2010 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 178872145

Tremendous insight about protein function has been gained in recent decades by investigating their specific three dimensional structures. This development has been accompanied by an ever increasing demand for methods to resolve structures of proteins and protein complexes in atomic or near atomic resolution. An equally versatile methodology to investigate protein dynamics is only starting to emerge and can be expected to gain a similar or even greater impact as the ability to resolve static protein structures. The role of physically realistic computer modelling is bound to increase in both determination of structure and dynamics where it allows to interpret otherwise too sparse experimental data. The most popular techniques to resolve protein structures are X-ray crystallography, Nuclear Magnetic Resonance (NMR) Spectroscopy and electron microscopy. Of these NMR is the most versatile and unique in its ability to also probe protein dynamics in atomic resolution on a broad range of timescales. The aim of this project is to develop computational tools for determination of protein structures and dynamics from experimental data with the focus on NMR and to apply such tools to study the role of conformational transitions and dynamics in molecular recognition and signal transduction. To reach these goals we will combine and develop methodology in the fields structure prediction, molecular dynamics simulation and statistical mechanics and collaborate extensively with experimental groups.

• DFG Programme: Independent Junior Research Groups
• Major Instrumentation: Rechen-Cluster
• Instrumentation Group: 7030 Dedizierte, dezentrale Rechenanlagen, Prozeßrechner