Molecular Dynamics Simulations of MAAP5 and MAAP8 Membrane Association Underlying AAV Secretion Engineering

This dataset contains the reduced production molecular dynamics trajectories, topology-compatible coordinate files, production run parameters, and force-field files used to investigate the spontaneous membrane association behaviour of MAAP5 and MAAP8, supporting the manuscript: “A chimeric MAAP variant improves AAV5 virus secretion through subcellular re-localisation.” All simulations were performed using GROMACS 2021.2 with the CHARMM36m protein force field and CHARMM36 lipid parameters. To balance reproducibility and data size, trajectories are provided as PBC-corrected, solvent/ion-stripped reduced trajectories saved every 200 ps, suitable for direct use in VMD, PyMOL, MDAnalysis, or GROMACS-based reanalysis. Files included MAAP5 maap5.gro — coordinate file matching reduced trajectory maap5_dt200.xtc — reduced production trajectory (200 ps frame spacing) maap5_prod.tpr — production run binary input GROMACS analysis outputs (.xvg) MAAP8 maap8.gro — coordinate file matching reduced trajectory maap8_dt200.xtc — reduced production trajectory (200 ps frame spacing) maap8_prod.tpr — production run binary input GROMACS analysis outputs (.xvg) Force field charmm36-jul2021.ff.zip Simulation details Software: GROMACS 2021.2 Force field: CHARMM36m / CHARMM36 lipids Water model: CHARMM-modified TIP3P Ensemble: NPT Temperature: 310 K Pressure coupling: semi-isotropic Initial protein placement: ~5 nm from membrane Production length: ~1 μs per system