Trajectory SP1354

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: 19208
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P466 AP03826
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: W

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Sequence :
KWVKKVVKWVKKV
Total charge (e): +6
Number of residues: 13
By amino acid:
  Basic: 6
  Acidic: 0
  Hydrophobic: 7
  Polar: 0
Electrostatic Dipolar Moment (e nm): 4.39
Longitudinal (e nm): 3.74
Transversal (e nm): 2.29
Hydrophobic Dipolar Moment (nm): 1.77
Longitudinal (nm): 0.15
Transversal (nm): 1.77
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: POPC (Healthy mammal)

POPC
2-oleoyl-sn-glycero-3-phosphocholine
Total charge (e): 0

  See POPC 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): 0.6493600 ± 0.0010955
Upper leaflet (nm2): 0.6493600 ± 0.0010955
Lower leaflet (nm2): 0.6493600 ± 0.0010955
Average Z coordinate
Peptide (nm): 4.7174500 ± 0.0417509
First Residue (nm): 4.6636400 ± 0.0439253
Last Residue (nm): 4.647350 ± 0.060748
Membrane (nm): 6.8254900 ± 0.0111387
Upper leaflet Head Group (nm): 8.7664900 ± 0.0132317
Lower leaflet Head Group (nm): 4.88480000 ± 0.00922035
Bilayer Thickness (nm): 3.8816900 ± 0.0161274
Peptide insertion (nm): 0.1673530 ± 0.0427569
Contacts
Peptide - Water: 41.150000 ± 0.940572
Peptide - Head groups: 9.340000 ± 0.263236
Peptide - Tail groups: 8.117500 ± 0.263467
Tilt (°): 82.37260 ± 1.81062
PepDF:
5(ns):  CVS
Displacement (nm): 0.879010 ± 0.036727
Precession(°): -1.54527 ± 3.34608
50(ns)  CVS
Displacement (nm): 2.822920 ± 0.152544
Precession(°): -15.49740 ± 9.48905
100(ns)  CVS
Displacement(nm): 3.952290 ± 0.213924
Precession(°): -32.2309 ± 12.0010
200(ns)  CVS
Displacement(nm): 5.354660 ± 0.220143
Precession(°): -71.6048 ± 13.3395

  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.