Lys716 in the transmembrane domain of yeast mitofusin Fzo1 modulates anchoring and fusion

This archive contains data related to the paper "Lys716 in the transmembrane domain of yeast mitofusin Fzo1modulates anchoring and fusion" published by Raphaëlle Versini, Marc Baaden, Laetitia Cavellin, Mickaël M. Cohen, AntoineTaly1, and Patrick F.J. Fuchs, published in Structure (https://doi.org/10.1016/j.str.2024.08.017). Precise content : # Mitofusine FZO1 TM domainThis repositery contains files to simulate FZO1 TM domain as described in the associated paper. The repository is organized in different sub_directories named by force-fields and K716 charge. Each sub-dir contains files to simulate FZO1 TM domain. The archive data_files.tar contains the data files necessary to run the Rmarkdown file `FIG_PAPER.Rmd`. ## Sub-Directory `MARTINI[2-3]_K716_[nt-ch]`For each MARTINI directory you will find :- `PROA_P.itp` and `PROB_P.itp` are the protein itp files associated to each systems- `topol.top` is the topology file- `start_md.gro` is an example starting point of production simulations (as a reminder, 25 simulation per systems were ran, with a different starting file)- `md-in.mdp` is the gromacs parameter file for the production simulation In MARTINI3_K716_nt, you will find the file `cluster1_prot-only.pdb` which is the structure of the protein used for the next steps of the protocol. ## Sub-Directory `REMD`In this directory you will find :- `PROA.itp` is the protein itp file- `topol.top` is the topology file- `start_md.gro` is an example starting point of production simulations (as a reminder, 38 replica simulations were ran, with temperatures ranging from 310K to 400K)- `md-in.mdp` is the gromacs parameter file for the production simulation (the `XXX` is modified into the temperature of the associated replica)- `cluster1_center_all.pdb` and `cluster2_center_all.pdb` are the final models extracted from the REMD ## Sub-directory `AF2_models`In this directory you will find the AlphaFold2 model used in our analysis.