Project ID: plumID:21.001
Name: Substrate recognition and catalysis by glycosaminoglycan sulfotransferases
Archive: https://github.com/tarsisferreira/Substrate-recognition-and-catalysis-by-glycosaminoglycan-sulfotransferases/archive/main.zip (browse)
Category: bio
Keywords: metadynamics, well-tempered metadynamics, puckering, coordination
PLUMED version: 2.4
Contributor: Tarsis Ferreira
Submitted on: 04 Jan 2021
Publication: T. F. Gesteira, T. D. Marforio, J. W. Mueller, M. Calvaresi, V. J. Coulson-Thomas, Structural Determinants of Substrate Recognition and Catalysis by Heparan Sulfate Sulfotransferases. ACS Catalysis. 11, 10974–10987 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| HS2ST/plumed.dat |   |
| HS6ST/plumed.dat |  |
Last tested: 22 Apr 2025, 10:19:38
Project description and instructions
These are the input files used to converge the puckering free energy landscapes of the acceptor uronic acid of the chicken 2-o-sulfotransferase (PDB code 4NDZ) and the water coordination around the catalytic histidine of the zebrafish 6-o-sulfotransferase. The input files were used with amber16 and PLUMED 2.3.8 for calculating the puckering metadynamics and GROMACS 2018.3 and PLUMED 2.4.2.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 04 Jan 2021: original submission
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