Updated: July 03, 2024

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Updated: July 03, 2024

Compute structures of protein-ligand complexes using NMR data.

Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful and versatile analytical tool extensively used in chemistry and biology to determine the structure of molecules, including protein-ligand complexes. Unlike X-ray crystallography that requires crystalline samples, NMR spectroscopy can analyze molecules in solution, closely mimicking physiological conditions. This makes NMR particularly suited for studying interactions between proteins and ligands.

This extension integrates NMR2, a method developed by Prof. Dr. Julien Orts from Vienna University, into SAMSON.

By leveraging NMR2 within SAMSON, researchers can more easily interpret NMR data to elucidate the structure of protein-ligand complexes, advance the understanding of molecular interactions, and facilitate the development of novel therapeutics.

Please follow the tutorial for more information.

Important: the NMR2 extension requires an active license of Cyana, which is available from L.A. Systems.


[1] NMR2: A highly accurate approach to protein-ligand binding.

[2] Orts, J; Wälti MA; Marsh, M; Vera, L; Gossert, AD; Güntert, P; Riek, R. (2016). ‘NMR-Based Determination of the 3D Structure of the Ligand−Protein Interaction Site without Protein Resonance Assignment’. J. Am. Chem. Soc., 138, 4393-4400.

[3] Wälti MA; Riek, R.; Orts, J. (2017). ‘Fast NMR-Based Determination of the 3D Structure of the Binding Site of Protein–Ligand Complexes with Weak Affinity Binders’. Angew. Chem. Int. Ed., 56, 5208-5211.

[4] Wälti MA; Orts, J. (2018). ‘The NMR2 Method to Determine Rapidly the Structure of the Binding Pocket of a Protein–Ligand Complex with High Accuracy’. Magnetochemistry, 4, 12.

NMR2 is an extension for SAMSON,
the integrative platform for molecular design.

To use NMR2:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to request a trial

When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.