This mPPase_lipidinteractions_README.txt file was generated on 2022-05-01 by ALEXANDRA HOLMES GENERAL INFORMATION 1. Title of Dataset: Multi-scale simulations identify a conserved anionic membrane fingerprint for mPPases 2. Description: Trajectory data from simulations of Tm-PPase, Vr-PPase and Cp-PPase in model bilayers performed under coarse-grained and atomistic conditions to define the interactions between these proteins and relevant bilayers. 3. Author Information A. Principal Investigator Contact Information Name: Dr Antreas Kalli Institution: University of Leeds Email: a.kalli@leeds.ac.uk 4. Date of data collection (single date, range, approximate date): between 2018-10-01 and 2021-12-31 5. Information about funding sources that supported the collection of the data: This data was supported by a BBSRC DTP fellowship (BB/M011151/1), a BBSRC grant (BB/T006048/1) and an Academy of Finland (grant no. 1322609) SHARING/ACCESS INFORMATION 1. Licenses/restrictions placed on the data: Creative Commons Attribution 4.0 (CC-BY 4.0) https://creativecommons.org/licenses/by/4.0/ 2. Links to publications that cite or use the data: https://doi.org/10.1101/2022.03.08.483421 3. Links to other publicly accessible locations of the data: n/a 4. Links/relationships to ancillary data sets: n/a 5. Was data derived from another source? no 6. Recommended citation for this dataset: tbc DATA & FILE OVERVIEW 1. File List: 5 us coarse-grained MD simulations of Tm-PPase (unless indicated n=5): md.4av3_POPE80POPA20_n_comb_min.xtc md.4av3_POPE80POPG20_n_comb_min.xtc md.4av3_POPE80POPS20_n_comb_min.xtc md.4av3_POPE70POPS10POPA10POPG10_n_comb_min.xtc md.4av3_POPE80POPA20_mut_n_comb_min.xtc md.4av3_POPE80POPG20_mut_n_comb_min.xtc md.4av3_POPE80POPS20_mut_n_comb_min.xtc md.4av3_POPE80POPA20_doublemut_n_comb_min.xtc md.4av3_POPE80POPG20_doublemut_n_comb_min.xtc md.4av3_POPE80POPS20_doublemut_n_comb_min.xtc md.4av3_POPE100_n_comb_min.xtc 5 us coarse-grained MD simulations of Vr-PPase (unless indicated n=5): md.5gpj_CHOL29POPC25POPE17DPCE17POP26POPG3POPS2POPA1_n_comb_min.xtc 5 us coarse-grained MD simulations of Cp-PPase (unless indicated n=5): md.CpPPase_POPE80POPA20_n_comb_min.xtc md.CpPPase_POPE80POPG20_n_comb_min.xtc md.CpPPase_POPE80POPS20_n_comb_min.xtc md.CpPPase_POPE70POPA10POPG10POPS10_n_comb_min.xtc md.CpPPase_POPE80POPA20_doublemut_n_comb_min.xtc md.CpPPase_POPE80POPG20_doublemut_n_comb_min.xtc md.CpPPase_POPE80POPS20_doublemut_n_comb_min.xtc 250 ns atomistic MD simulations of Tm-PPase (unless indicated n=3): md.4av3_AT_POPE80POPA20_n_250ns_comb_min.xtc md.4av3_AT_POPE80POPG20_n_250ns_comb_min.xtc md.4av3_AT_POPE80POPS20_n_250ns_comb_min.xtc md.4av3_AT_POPE80POPA20_doublemut_n_250ns_comb_min.xtc md.4av3_AT_POPE80POPG20_doublemut_n_250ns_comb_min.xtc md.4av3_AT_POPE80POPS20_doublemut_n_250ns_comb_min.xtc 100 ns atomistic MD simulations of Vr-PPase (unless indicated n=3): md.5gpj_AT_tonoplastmembrane_n_comb_min.xtc 100 ns atomistic MD simulations of Cp-PPase (unless indicated n=3): md.CpPPase_AT_POPE80POPA20_n_comb_min.xtc md.CpPPase_AT_POPE80POPG20_n_comb_min.xtc md.CpPPase_AT_POPE80POPS20_n_comb_min.xtc md.CpPPase_AT_POPE80POPA20_doublemut_n_comb_min.xtc md.CpPPase_AT_POPE80POPG20_doublemut_n_comb_min.xtc md.CpPPase_AT_POPE80POPS20_doublemut_n_comb_min.xtc 2. Are there multiple versions of the dataset? no METHODOLOGICAL INFORMATION 1. Description of methods used for collection/generation of data: These data were generated through multiscale molecular dynamics simulations based on crystallographic or homology-modelled proteins and predicted bilayers. These were run using martiniv2.2 or CHARMM-36m forcefields using GROMACS5.0.2 or GROMACS2016.4. 2. Methods for processing the data: These trajectories have been minimised by skipping 100 frames. 3. Instrument- or software-specific information needed to interpret the data: These data are best analysed using GROMACS. 4. This work was supported by access to the Advanced Research Computing facilities at the University of Leeds and the High-Performance Computing Facilities from CSC, Finland.