Simulation data for the article 'The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel'.

1. 1 us simulation of the smaller PUFA-POPC system.
PUFA-POPC-1us.tpr
PUFA-POPC-1us.xtc

2. 5 us simulation of the smaller SFA-POPC system.
SFA-POPC-1us.tpr
SFA-POPC-1us.xtc

3. 5 us simulation of the PUFA-Shaker system in an open state.
PUFA-SHAKER-5us.tpr
PUFA-SHAKER-5us.xtc

4. 1 us simulation of the PUFA-Shaker system in an open state.
PUFA-OSTATE-1us.tpr
PUFA-OSTATE-1us.xtc

5. 1 us simulation of the PUFA-Shaker system in a closed state.
PUFA_CSTATE-1us.tpr
PUFA_CSTATE-1us.xtc

6. 1 us simulation of the SFA-Shaker system in an open state.
SFA-OSTATE-1us.tpr
SFA-OSTATE-1us.xtc

7. 1 us simulation of the SFA-Shaker system in a closed state.
SFA-CSTATE-1us.tpr
SFA-CSTATE-1us.xtc

8. 1 us simulation of the I325MTSEA+ mutated PUFA-Shaker system in an open state.
I325MTSEA-1us.tpr
I325MTSEA-1us.xtc

9. 1 us simulation of the T329MTSEA+ mutated PUFA-Shaker system in an open state.
T329MTSEA-1us.tpr
T329MTSEA-1us.xtc

10. 1 us simulation of the A359MTSEA+ mutated PUFA-Shaker system in an open state.
A359MTSEA-1us.tpr
A359MTSEA-1us.xtc

11. 1 us simulation of the I360MTSEA+ mutated PUFA-Shaker system in an open state.
I360MTSEA-1us.tpr
I360MTSEA-1us.xtc

12. 1 us simulation of the L366MTSEA+ mutated PUFA-Shaker system in an open state.
L366MTSEA-500ns.tpr
L366MTSEA-500ns.xtc

13. 500 ns simulation of the I325C mutated PUFA-Shaker system in an open state.
I325CYS-500ns.tpr
I325CYS-500ns.xtc

14. 500 ns simulation of the T329C mutated PUFA-Shaker system in an open state.
T329CYS-500ns.tpr
T329CYS-500ns.xtc

15. 500 ns simulation of the A359C mutated PUFA-Shaker system in an open state.
A359CYS-500ns.tpr
A359CYS-500ns.xtc

16. 500 ns simulation of the I360C mutated PUFA-Shaker system in an open state.
I360CYS-500ns.tpr
I360CYS-500ns.xtc

17. 1 us simulation of the channel-only system - Shaker in a POPC bilayer.
Shaker-POPC-1us.tpr
Shaker-POPC-1us.xtc