Trajectory SP741

Force field: martini_v2.2
Simulation length (ns): 5000
Electric field (kJ mol-1 nm-1 e-1): 0
Temperature (K): 300 (v-rescale)
Pressure (bar): 1 (Parrinello-rahman semiisotropic)
Number of particles: 17376
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P160 AP02901
Lipids: POPE, POPG
Heteromolecules:
Ions: NA
Water model: W

  Download all Compresed Files.


Sequence :
SENGKCNLLCLVKKKLRAVGNVIKTVVGKIA
Total charge (e): +6
Number of residues: 31
By amino acid:
  Basic: 7
  Acidic: 1
  Hydrophobic: 16
  Polar: 7
Electrostatic Dipolar Moment (e nm): 3.58
Longitudinal (e nm): 3.47
Transversal (e nm): 0.88
Hydrophobic Dipolar Moment (nm): 5.72
Longitudinal (nm): 5.37
Transversal (nm): 1.95
Secondary structure: Helix
Activity:

Download Files
  ITP file.
  JSON file.
  PDB file.

Click on any component to highlight it from the plot.
Upper leaflet
Lower leaflet

Lipids


Membrane model for: POPG:POPE (1:3) (Gram-negative bacteria)

POPE
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
Total charge (e): 0

  See POPE lipid
  Download ITP File.
  Download PDB File.
POPG
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
Total charge (e): -1

  See POPG lipid
  Download ITP File.
  Download PDB File.
Last snapshot
  Download PDB File.
Total contacts per residue
 
  Download PDB File.
Contacts per residue
(normalized by number of beads in the residue)
  Download PDB File.

Molecular Dynamics based descriptors
Average and standard deviation, calculated using the autocorrelation function (for time series) or the width of the distribution, for the last microsecond of the trajectory

Area per lipid
Membrane (nm2): 0.606825000 ± 0.000840939
Upper leaflet (nm2): 0.606825000 ± 0.000840939
Lower leaflet (nm2): 0.606825000 ± 0.000840939
Average Z coordinate
Peptide (nm): 8.5947800 ± 0.0336359
First Residue (nm): 8.6747500 ± 0.0395649
Last Residue (nm): 8.5331700 ± 0.0518386
Membrane (nm): 6.5061200 ± 0.0085965
Upper leaflet Head Group (nm): 8.53104000 ± 0.00994215
Lower leaflet Head Group (nm): 4.48254000 ± 0.00711101
Bilayer Thickness (nm): 4.0485000 ± 0.0122235
Peptide insertion (nm): 0.0637401 ± 0.0350745
Contacts
Peptide - Water: 42.757500 ± 0.787901
Peptide - Head groups: 17.840000 ± 0.282957
Peptide - Tail groups: 14.567500 ± 0.281145
Tilt (°): 92.928100 ± 0.856697
PepDF:
5(ns):  CVS
Displacement (nm): 0.5987910 ± 0.0255093
Precession(°): -0.0141944 ± 1.0076900
50(ns)  CVS
Displacement (nm): 1.8162900 ± 0.0936232
Precession(°): -3.22964 ± 4.01299
100(ns)  CVS
Displacement(nm): 2.478530 ± 0.135869
Precession(°): -11.48180 ± 5.63033
200(ns)  CVS
Displacement(nm): 3.535490 ± 0.161042
Precession(°): -29.9309 ± 4.9716

  Download JSON File.

Peptide Analyses

Peptide Displacement Fingerprint (PepDF)
Lateral displacement vs Rotational Displacement along the trajectory, for different time windows .

Density maps:
2D-density maps of lipids around the peptide along XY and YZ axis, calculated for each lipid type along the last microsecond.

Lipid-Peptide Analyses:

z-Position
Z-coordinate, averaged for differetn parts of the the system: peptide, membrane, first and last backbone (BB) residues and upper of lower leaflet lipids’ headgroups (HGs).
Minimum distance
Minimum distance (nm) between the peptide backbone and the lipids (headgroups and tailgroups).
Number of contacts
Number of contacts between the peptide backbone and the water or the lipids separated by lipid headgroups (HG) or lipid tails, using a cut-off of 0.6 nm.
Lateral density
Lateral density for the different components of the system: headgroups, tail groups, peptide and water.