MD simulation trajectories used in the paper "ABCA1 is an extracellular phospholipid translocase"

MD simulation trajectories used in the paper "ABCA1 is an extracellular phospholipid translocase"

1. 10 us coarse-grained MD simulation files of ABCA1 (WT, K568A, 11CmutA), (abca1_cgmd.zip)

1-1. wt.gro

1-2. wt-set1-10us.trr

1-3. wt-set2-10us.trr

1-4. wt-set3-10us.trr

1-5. k568A.gro

1-6. k568A-set1-10us.trr

1-7. k568A-set2-10us.trr

1-8. k568A-set3-10us.trr

1-9. 11CmutA.gro

1-10. 11CmutA_set1_10us.trr

1-11. 11CmutA_set2_10us.trr

1-12. 11CmutA_set3_10us.trr

1-13. readme.txt

2. 30 ns steered molecular dynamic simulation file (slow pulling) (abca1_smd.zip)

2-1. smd.psf

2-2. 30ns.dcd

2-3. readme.txt

3. 0.79 ns steered molecular dynamic simulation file (fast pulling) (abca1_smd2.zip)

3-1. smd2.psf

3-2. 0.79ns.dcd

3-3. readme.txt

4. custom tcl scripts to analyze the salt bridge formation and to analyze the extraction of POPC in the Gateway (tcl_scripts.zip)

4-1. count_popc.vmd

4-2. saltbr-cg.vmd

4-3. readme.txt