MD simulation trajectories of the AcrB complexes with Minocycline and Chloramphenicol

This dataset contains molecular dynamics (MD) simulation trajectories of AcrB transporter complexes bound to two antibiotics: Minocycline (MYI) and Chloramphenicol (CLM). It includes a total of six systems organized into three zip folders, representing the wild-type (WT) AcrB and two mutants (V612F and V612W), each simulated with both ligands. Each zip folder corresponds to one protein variant (WT, V612F, or V612W) and contains two subdirectories—one for the MYI-bound complex and one for the CLM-bound complex. Each subdirectory includes: AMBER parameter file (.prm7) Trajectory file (.nc) (250ns, 1ns/frame, excluding lipid and water) Representative cluster structure Clustering information used to identify dominant ligand conformations These simulations were performed to investigate ligand stability, conformational rearrangements, and adaptive binding-site changes resulting from mutations in the drug-binding pocket of AcrB.