Dataset - ATB Repository

Muraymycin-MraY complex in lipid bilayer

Muraymycin in complex with MraY from Aquifex aeolicus embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 – 1438
- mdp
- pdb
- gro
- edr
- itp
- top
24x kalata B1 peptides with a POPC lipid bilayer (preformed pore) 2/2

24 copies of kalata B1 in SPC water with a punctured 957-POPC bilayer, simulated for 200ns
- mdp
- itp
- xtc
- tpr
- log
- edr
- top
- gro
16x kalata B1 peptides with a POPC lipid bilayer (preformed pore) 2/2

16 copies of kalata B1 in SPC water with a punctured 315-POPC bilayer, simulated for 200ns
- mdp
- itp
- xtc
- log
- edr
- top
- ndx
- tpr
- gro
1x P-Triclosan molecule in SPC water 2/2

1x P-Triclosan (P-TCS) in SPC water, 100 nM NaCl, simulated for 2050 ns
- mdp
- itp
- xtc
- log
- edr
- top
- ndx
- tpr
- gro
1x M-Triclosan molecule in SPC water 2/2

1x M-Triclosan (M-TCS) in SPC water, 100 nM NaCl, simulated for 2050 ns
- mdp
- itp
- xtc
- log
- edr
- ndx
- top
- tpr
- gro
O3MPC lipid bilayer 2/2

Hydrated 512-O3MPC lipid bilayer simulated for 450 ns
- mdp
- itp
- xtc
- log
- edr
- top
- tpr
- gro
O2MPC lipid bilayer 2/2

Hydrated 512-O2MPC lipid bilayer simulated for 450 ns
- mdp
- itp
- xtc
- log
- edr
- top
- tpr
- gro

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