Project ID: plumID:21.032
Name: Metal-coupled folding mechanism to metallothionein
Archive: https://github.com/ManuelPerisDiaz/Plumed/raw/main/PLUMED-NEST.zip
Category: bio
Keywords: parallel bias metadynamics, well tempered metadynamics, metal binding, metalloprotein, zinc coordination
PLUMED version: 2.6
Contributor: Manuel-Peris Diaz
Submitted on: 21 Jul 2021
Publication: M. D. Peris-Díaz, R. Guran, C. Domene, V. de los Rios, O. Zitka, V. Adam, A. Krężel, An Integrated Mass Spectrometry and Molecular Dynamics Simulations Approach Reveals the Spatial Organization Impact of Metal-Binding Sites on the Stability of Metal-Depleted Metallothionein-2 Species. Journal of the American Chemical Society. 143, 16486–16501 (2021)

PLUMED input files

File Compatible with
plumed_PB_WTMetad.dat tested on v2.8 tested on master
plumed_fes_1_2.dat tested on v2.8 tested on master
plumed_reweight.dat tested on v2.8 tested on master
plumed_water.dat tested on v2.8 tested on master

Last tested: 20 May 2022, 08:28:41

Project description and instructions
The directory contain input files for GROMACS/PLUMED simulation and reweighing.

Submission history
[v1] 21 Jul 2021: original submission

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plumeDnest:21.032