ComputationalMethodsforBiomolecularStudiesThe group’s research primarily focuses on the developing of computational methods for the characterization and understanding of the dynamics, interactions, and function of proteins and their complexes at the atomistic level by solution and solid-state nuclear magnetic resonance (NMR) spectroscopy. Yet, we are also actively developing new computational methods for analysis of complex mixtures for application in metabolomics. Our research involves the design of new experimental NMR measurements, high-performance computing for NMR data analysis and structure calculation, and applications to globally interesting biological systems.

Our main objectives aim at an increasingly predictive understanding of globular proteins, complex protein assemblies, their properties and function and – as expert in this field – to develop state-of-the-art computational protocols for biomolecular NMR structure determination, notably exploring advanced bioinformatic approaches for big data-mining in order to enable accurate atomic-resolution molecular modeling even in the presence of sparse experimental data.

The group progresses towards these challenges along the following main research directions:

Research Topics

  • Computational Structural Biology
  • Biomolecular Studies by Solution NMR
  • Method Development for Biomolecular Studies by Solid-State NMR
  • Computational Methods for NMR Metabonomics
  • World-wide Recommendations for the NMR Community

Recent Highlights

  • Experimental and computational protocols for efficient NMR structure determination of small to medium-sized soluble proteins
  • Computational protocol for proton-detected NMR structure determination of solid proteins
  • Experimental and computational protocols for NMR metabonomics
  • Top-ranked computational method for NMR structure determination in the worldwide CASD-NMR initiative for blind protein target structure determination
  • Participation in international expert commissions for defining standards for NMR structure validation and NMR data annotation in collaboration with the world-wide Protein Data Bank (wwPDB)
  • Structure elucidation of biological interesting macromolecular systems

Contact: Dr. Torsten HERRMANN, Research Director CNRS – Group leader –