Trajectory SP866

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: 19191
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P223 NC02212
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: W

  Download all Compresed Files.


Sequence :
KLALKLALKAWKAALKLA
Total charge (e): +5
Number of residues: 18
By amino acid:
  Basic: 5
  Acidic: 0
  Hydrophobic: 13
  Polar: 0
Electrostatic Dipolar Moment (e nm): 5.28
Longitudinal (e nm): 4.82
Transversal (e nm): 2.16
Hydrophobic Dipolar Moment (nm): 1.03
Longitudinal (nm): 0.42
Transversal (nm): 0.94
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): 0.64388400 ± 0.00102263
Upper leaflet (nm2): 0.64388400 ± 0.00102263
Lower leaflet (nm2): 0.64388400 ± 0.00102263
Average Z coordinate
Peptide (nm): 8.5994100 ± 0.0307345
First Residue (nm): 8.556130 ± 0.038943
Last Residue (nm): 8.6364600 ± 0.0415441
Membrane (nm): 6.8184900 ± 0.0102972
Upper leaflet Head Group (nm): 8.7796100 ± 0.0123963
Lower leaflet Head Group (nm): 4.86070000 ± 0.00850225
Bilayer Thickness (nm): 3.9189200 ± 0.0150318
Peptide insertion (nm): -0.1802080 ± 0.0331403
Contacts
Peptide - Water: 24.057500 ± 0.677618
Peptide - Head groups: 12.782500 ± 0.245329
Peptide - Tail groups: 10.967500 ± 0.238559
Tilt (°): 85.15980 ± 1.09476
PepDF:
5(ns):  CVS
Displacement (nm): 0.7065490 ± 0.0291208
Precession(°): -0.788648 ± 1.798840
50(ns)  CVS
Displacement (nm): 2.2088 ± 0.0954
Precession(°): -8.02696 ± 6.24959
100(ns)  CVS
Displacement(nm): 3.309310 ± 0.155567
Precession(°): -8.49182 ± 7.13375
200(ns)  CVS
Displacement(nm): 4.122850 ± 0.272327
Precession(°): -2.33843 ± 8.57403

  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.