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)
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
Last tested: 28 Mar 2023, 07:11:38
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.
[v1] 04 Jan 2021: original submission
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