Trajectory 782

Order parameters quality = N/A

Computational methods Simulation metadata
System Gram-positive bilayer membrane (60% PG, 35% lysyl-PG, 5% CL)
Author(s) Jesper Madsen
Date 09/10/2023
DOI 10.5281/zenodo.8415046
Publication N/A
Force field CHARMM36
Simulation length (ps) 500000.0014907
Trajectory size 2554960276
Pre-equilibration time 0
Time left out 100
Temperature (K) 303
Number of particles 42576
Software openMM
Ions POT(64), CLA(16)
Water TIP3
Lipids - L1 POPG:DPPGK:TOCL (48:28:4)
Lipids - L2 POPG:DPPGK:TOCL (48:28:4)
Files View on GitHub main
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 Link to simulation files
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Upper leaflet
Lower leaflet

Lipids


TOCL
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
DPPGK
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPG
  • 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 TOCL

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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

Order Parameters DPPGK

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Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters POPG

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Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

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 : 4.5 nm
Area per lipid : 65 Å2