Molecular dynamics simulations of BmrA starting from X-ray and cryo-EM structure

This archive contains all the MD trajectories presented in the article
'Drug-bound and -free outward-facing structures of a multidrug ABC exporter point to a swing mechanism'
by Chaptal et al,
https://doi.org/10.1101/2021.03.12.435132

MD simulations of the BMRA Xray structure:
    - 4 replicates with short equilibration:
        BMRA_Xray_run1
        BMRA_Xray_run2
        BMRA_Xray_run3
        BMRA_Xray_run4    
    - 2 replicates with long equilibration:
        BMRA_Xray_run5
        BMRA_Xray_run6

MD simulations of the BMRA Cryo-EM:
    - 4 replicates with short equilibration:
        BMRA_Cryo_run1
        BMRA_Cryo_run2
        BMRA_Cryo_run3
        BMRA_Cryo_run4
    - 2 replicates with long equilibration:
        BMRA_Cryo_run5
        BMRA_Cryo_run6

MD simulations of BMRA + R6G:
    BMRA_R6G_run1
    BMRA_R6G_run2
    BMRA_R6G_run3