Molecular characterisation of the acyltransferase-acyl carrier protein interface in a fungal highly reducing polyketide synthase - MD simulations

This dataset contains Amber trajectories of 3 repeats of 250 ns classical MD and 1 repeat of accelerated MD simulations of a holo-SimG ACP in complex with malonyl-SimG AT associated with publication "Molecular characterisation of the acyltransferase-acyl carrier protein interface in a fungal highly reducing polyketide synthase" by Mia E. Foran, Y. T. Candace Ho, Józef R. Lewandowski and Matthew Jenner. For details of the simulation see the publication. Files: stripped-topology.prmtop - topology file in Amber format. Water and ions are stripped from this topology file. cMD1-run1-trajectory.nc - trajectory for 250 ns classical MD in Amber NetCDF format; run1 cMD1-run2-trajectory.nc - trajectory for 250 ns classical MD in Amber NetCDF format; run2 cMD1-run3-trajectory.nc - trajectory for 250 ns classical MD in Amber NetCDF format; run3 aMD1-stripped-trajectory.nc - trajectory for 200 ns accelarated MD in Amber NetCDF format malonyl-SimG-AT-holo-SimG-ACP-Figure4.pdb - model of the SimG AT-SimG ACP complex. The coordinates were extracted from the example frame from cMD used for generation of Figure 4 in the manuscript. The residue numbering is as in the manuscript with AT (chain B) corresponding to residues 525-969 and ACP (chain A) corresponding to residues 2456-2560. All trajectories were stripped of ions and water to reduce size of the files.