Project ID: plumID:23.020
Name: FEP simulations of ATOX1 homodimer
Keywords: parallel bias metadynamics, FEP, free-energy of metal ion dissociation
PLUMED version: 2.7
Contributor: Adriana Pietropaolo
Submitted on: 26 May 2023
Publication: M. Fortino, G. Schifino, D. Vitone, F. Arnesano, A. Pietropaolo, The stepwise dissociation of the Zn(II)-bound Atox1 homodimer and its energetic asymmetry. Inorganica Chimica Acta. 550, 121452 (2023)
PLUMED input files
Last tested: 01 Jun 2023, 22:48:58
Project description and instructions
Included are the PLUMED input files to run Metadynamics Hamiltonian Replica Exchange simulating the dissociation of the zinc ion from the Atox1 homodimer. GROMACS topology and the gro file are also included. Simulations have been run with GROMACS version 2020.2 equipped with PLUMED 2.7-dev.
[v1] 26 May 2023: original submission
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