Symmetric bilayers with DPPC, DAPC and Chol

A series of symmetric all-atom bilayer simulations of binary mixtures of DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine) or DAPC (1,2-diarachidonoyl-sn-glycero-3-phosphocholine) with cholesterol (Chol), and a ternary mixture of DPPC/DAPC 1:1 with 30 mol% Chol. The simulations were run constructed with CHARMM-GUI and run with NAMD and the Charmm36 force field.

Uploaded files include the structure (.psf) and trajectory (.dcd) for each bilayer, as well as a sample input parameters script. The trajectory of the scrambled bilayer has been centered on the bilayer center. All other trajectories have not been pre-processed but represent an equilibrated part of the whole simulation.

bilayer
composition mol%
total simulation / ns
uploaded last part / ns
frames output interval / ps

DAPC_0Chol
DAPC/Chol 100/0
600
120
20

DAPC_10Chol
DAPC/Chol 90/10
852
148
20

DAPC_30Chol
DAPC/Chol 70/30
856
145
20

DAPC_50Chol
DAPC/Chol 50/50
785
139
20

DPPC_0Chol
DPPC/Chol 100/0
600
120
20

DPPC_10Chol
DPPC/Chol 90/10
589
94
20

DPPC_30Chol
DPPC/Chol 70/30
792
131
20

DPPC_50Chol
DPPC/Chol 50/50
954
131
20

scramble

DPPC/DAPC/Chol

35/35/30

1167
418
40