CHARMM36M Force Field Parameters for the Thioester Bond between Cysteine and Glycine

CHARMM36M force field parameters for the thioester bond connecting the side chain of a cysteine to the carbonyl of a C-terminal glycine.

The dataset includes parameter and auxiliary files in GROMACS format. In addition, a short tutorial shows how to patch the CHARMM36M force field and use the parameters.

These parameters have been developed for the parameterization and simulation of the Ubc6 ubiquitin complex, but can be used with any conparable system.

Details about the parameterization are provided in:

Swarnkar, Anuruti, Florian Leidner, Ashok K. Rout, Sofia Ainatzi, Claudia C. Schmidt, Stefan Becker, Henning Urlaub, Christian Griesinger, Helmut Grubmüller, and Alexander Stein. "Determinants of chemoselectivity in ubiquitination by the J2 family of ubiquitin-conjugating enzymes." The EMBO Journal (2024): 1-35.