Molecular dynamics simulations of BmrA starting from X-ray and cryo-EM structure
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https://zenodo.org/record/5543739
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资源简介：
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
创建时间：
2021-10-01
