Trajectory SP672

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: 19197
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P126 AP00952
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: W

  Download all Compresed Files.


Sequence :
IGKFLKKAKKFGKAFVKILKK
Total charge (e): +9
Number of residues: 21
By amino acid:
  Basic: 9
  Acidic: 0
  Hydrophobic: 12
  Polar: 0
Electrostatic Dipolar Moment (e nm): 5.64
Longitudinal (e nm): 4.32
Transversal (e nm): 3.63
Hydrophobic Dipolar Moment (nm): 2.87
Longitudinal (nm): 1.45
Transversal (nm): 2.47
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): 0.644152000 ± 0.000921174
Upper leaflet (nm2): 0.644152000 ± 0.000921174
Lower leaflet (nm2): 0.644152000 ± 0.000921174
Average Z coordinate
Peptide (nm): 8.6328300 ± 0.0327865
First Residue (nm): 8.5820800 ± 0.0362364
Last Residue (nm): 8.8059800 ± 0.0542155
Membrane (nm): 6.81595000 ± 0.00911376
Upper leaflet Head Group (nm): 8.7770800 ± 0.0108494
Lower leaflet Head Group (nm): 4.85791000 ± 0.00728155
Bilayer Thickness (nm): 3.9191700 ± 0.0130664
Peptide insertion (nm): -0.144252 ± 0.034535
Contacts
Peptide - Water: 33.512500 ± 0.687245
Peptide - Head groups: 14.780000 ± 0.277277
Peptide - Tail groups: 12.91250 ± 0.28042
Tilt (°): 90.51460 ± 1.14622
PepDF:
5(ns):  CVS
Displacement (nm): 0.647777 ± 0.026746
Precession(°): -0.16998 ± 1.55442
50(ns)  CVS
Displacement (nm): 2.3634800 ± 0.0956621
Precession(°): 0.350311 ± 5.458630
100(ns)  CVS
Displacement(nm): 3.535950 ± 0.164203
Precession(°): -6.20373 ± 7.36945
200(ns)  CVS
Displacement(nm): 5.095870 ± 0.227193
Precession(°): -22.3345 ± 8.7372

  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.