Trajectory 777

Order parameters quality = N/A

Computational methods Simulation metadata
System TLCL:POPC(10%)50mM-CHARMM
Author(s) Alexey Nesterenko and Daria Khomich
Date 29/09/2023
DOI 10.5281/zenodo.8383234
Publication 10.1016/j.bioelechem.2021.107828
Force field CHARMM36
Simulation length (ps) 500050
Trajectory size 11266246512
Pre-equilibration time 20
Time left out 100
Temperature (K) 303.15
Number of particles 46933
Software gromacs
Ions CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22), CLA(10), POT(22)
Water TIP3
Lipids - L1 POPC:TLCL_0H (47:3)
Lipids - L2 POPC:TLCL_0H (47:3)
Files View on GitHub main
 Download PDB File
 Link to simulation files
Hover over a component to view composition data.
Upper leaflet
Lower leaflet

Lipids


POPC
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
TLCL_0H
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main

Related experiments:

Article DOI Internal ID Type Temperature Actions

Order Parameters POPC

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters TLCL_0H

Download JSON main

Group sn-1 1

Group sn-1 2

Group sn-2 1

Group sn-2 2

Group headgroup

Group glycerol backbone 1

Group glycerol backbone 2

Area per lipid

Form Factor

Experimental and Molecular Dynamics based descriptors

Quality of Order Parameters : N/A
OP Quality of headgroups: N/A
OP Quality of tails: N/A
FF Quality: N/A

Bilayer thickness : 4.2 nm
Area per lipid : 67.9 Å2