Multifaceted Activity of Fabimycin: Insights from Molecular Dynamics Studies on Bacterial Membrane models

This dataset presents a comprehensive collection of input data for Molecular Dynamics (MD) simulations performed using the GROMACS simulation software. The included systems cover various membrane environments, each with distinctive properties. The systems consist of:

IM (Inner Membrane): Simulations involving the bacteral mimicking inner membrane environment.

IM_OM (Inner Membrane and Outer Membrane Complex): Complex systems encompassing both inner and outer bacterial membrane models.

OM_D (Double Symmetric Outer Membrane): Simulations featuring a symmetric outer membrane structure.

OM (Asymmetric Outer Membrane): Simulations with an asymmetric outer membrane configuration.

PC Membrane (Phosphatidylcholine Membrane): Simulations involving membranes composed of phosphatidylcholine.

For each membrane type, the dataset provides three replicas. The dataset includes initial and final structures (.gro files), simulation parameter files (.mdp), index files (.ndx), and topology files (.itp and .top) applicable to all systems.