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

Name: Molecular dynamics simulations of BmrA starting from X-ray and cryo-EM structure
Creator: Zenodo
Published: 2021-10-01T12:45:01+08:00

Zenodo2021-10-01 更新2026-05-25 收录

构象动力学

多药外排蛋白机制

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https://zenodo.org/record/5543740 数据链接链接失效反馈

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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

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Zenodo

创建时间：

2021-10-01

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

资源简介：

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