Project ID: plumID:21.045
Name: QM/MM metadynamics of thiol-disulfide exchange between methylthiolate and dimethyldisulfide in water with an imposed external electrostatic potential (ESP)
Archive: https://www.rsc.org/suppdata/d1/cp/d1cp03129e/d1cp03129e2.zip
Category: chemistry
Keywords: metadynamics, QM/MM, electrostatic potential, thiol-disulfide exchange
PLUMED version: 2.5.1
Contributor: Denis Maag
Submitted on: 11 Nov 2021
Publication: D. Maag, M. Putzu, C. L. Gómez-Flores, F. Gräter, M. Elstner, T. Kubař, Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein. Physical Chemistry Chemical Physics. 23, 26366–26375 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed.dat |   |
Last tested: 22 Apr 2024, 20:47:44
Project description and instructions
Gromacs 2020 patched with Plumed 2.5.1 and interfaced with DFTB+ 19.1. Topology, input files and README with instructions and additional information are provided in the zip file.
Submission history
[v1] 11 Nov 2021: original submission
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