NMR-driven computational structural biology

Description

Our research interest is in Nuclear Magnetic Resonance (NMR) experiment-driven modeling of biological macromolecules and protein assemblies.

The research focuses on the development of mathematical, physical and biochemical models for analyzing, solving and understanding problems concerning the accurate and objective interpretation of NMR spectra acquired for biological macromolecular systems.

The research objectives aim at providing the most direct link possible between multi-dimensional NMR spectroscopy (NMR only provides indirect biomolecular fingerprints) and three-dimensional protein structure and dynamics in order to obtain an accurate, efficient and reproducible structural and functional description of biological macromolecules or macromolecular complexes at atomic and time-resolved resolution.

Over more than a decade of innovative research we have developed unsupervised, sophisticated computational data analysis models and protocols for NMR experiment-driven molecular modeling (see Research: UNIO, MATCH, ASCAN, ATNOS and CANDID) that have been successfully applied in thousands of NMR structure determination projects (approx. 20% of all NMR structures determined). Academic and industrial software licenses have been distributed to and are presently used in more than 500 NMR research laboratories and structural biology centers world-wide.