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

Related Organizations

French National Centre for Scientific Research
France

Keywords

ABC transporter; BmrA; molecular dynamics; membrane protein

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