Trajectory SP1429

Force field: martini_v3
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: 17399
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P503 NC02460
Lipids: POPE, POPG
Heteromolecules:
Ions: NA
Water model: W

  Download all Compresed Files.


Sequence :
KYKKALKKLAKLL
Total charge (e): +6
Number of residues: 13
By amino acid:
  Basic: 6
  Acidic: 0
  Hydrophobic: 6
  Polar: 1
Electrostatic Dipolar Moment (e nm): 4.76
Longitudinal (e nm): 4.3
Transversal (e nm): 2.04
Hydrophobic Dipolar Moment (nm): 4.2
Longitudinal (nm): 4
Transversal (nm): 1.28
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): 0.61473100 ± 0.00105431
Upper leaflet (nm2): 0.61473100 ± 0.00105431
Lower leaflet (nm2): 0.61473100 ± 0.00105431
Average Z coordinate
Peptide (nm): 8.5693100 ± 0.0410067
First Residue (nm): 8.5461400 ± 0.0475519
Last Residue (nm): 8.4855500 ± 0.0460333
Membrane (nm): 6.3990000 ± 0.0107575
Upper leaflet Head Group (nm): 8.4118400 ± 0.0132437
Lower leaflet Head Group (nm): 4.38706000 ± 0.00842882
Bilayer Thickness (nm): 4.0247800 ± 0.0156984
Peptide insertion (nm): 0.1574710 ± 0.0430923
Contacts
Peptide - Water: 36.792500 ± 0.805285
Peptide - Head groups: 9.6825 ± 0.3353
Peptide - Tail groups: 8.0200 ± 0.2322
Tilt (°): 87.54370 ± 1.57865
PepDF:
5(ns):  CVS
Displacement (nm): 0.7922500 ± 0.0328988
Precession(°): 1.61433 ± 2.80340
50(ns)  CVS
Displacement (nm): 2.639380 ± 0.127463
Precession(°): 11.09760 ± 8.62387
100(ns)  CVS
Displacement(nm): 3.418970 ± 0.166085
Precession(°): 18.67660 ± 9.65141
200(ns)  CVS
Displacement(nm): 3.372510 ± 0.160644
Precession(°): 31.9424 ± 13.6178

  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.