Molecular Docking and Dynamics data for the MdtF efflux pump

The dataset consists of:

a) Molecular dynamics (MD) simulation trajectories (.nc format) for three replicas of each system, generated using Amber24 software. These trajectories, along with topology files (.parm), were used to investigate the conformational preferences and other analyses (hydration, h-bond) in AcrB and MdtF (WT and V610F). 

b) Molecular docking poses for the distal binding pocket (DP) and entrance channels CH2 and CH3 at neutral (pH 7.4) and acidic (pH 5.7) conditions.

Details of ZIP files:

Trajectories_AcrB

Trajectories_MdtF_WT

Trajectories_MdtF_V610F

Docking poses CH2

Docking poses CH3

Docking poses DP