Molecular Restrainer is a powerful tool that enables rapid energy minimization of NMR-derived structures using the universal force field (UFF) and NOE distance restraints.

Designed for seamless postprocessing of CYANA outputs, it delivers significantly improved, publication-ready protein–ligand complex structures without the need for force field parameters or topology files. The tool is easily adaptable to other restraint formats and simplifies PDB deposition with minimal additional effort.

This SAMSON Extension is the product of a collaboration between the Orts Group at Vienna University and OneAngstrom. For more information, please refer to the following publication:

Jiří Mareš,Guneet Singh Tarang, Dmitriy Marin,Mehdi Mobli, Stephane Redon and Julien Orts. Streamlined Postprocessing of NMR Structures with the Molecular Restrainer: A Universal Tool for High-Quality Protein–Ligand Models and Non-Standard Amino Acid Residues. Int. J. Mol. Sci. 2025, 26(11), 5091; https://doi.org/10.3390/ijms26115091.