Trajectory SP1316

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: 19211
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P447 AP03406
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: W

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Sequence :
WLSKTYKKLENSAKKRIAEGIAIALRGGPR
Total charge (e): +6
Number of residues: 30
By amino acid:
  Basic: 8
  Acidic: 2
  Hydrophobic: 15
  Polar: 5
Electrostatic Dipolar Moment (e nm): 5.72
Longitudinal (e nm): 5.53
Transversal (e nm): 1.48
Hydrophobic Dipolar Moment (nm): 2.37
Longitudinal (nm): 2.27
Transversal (nm): 0.71
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): 0.64852100 ± 0.00124614
Upper leaflet (nm2): 0.64852100 ± 0.00124614
Lower leaflet (nm2): 0.64852100 ± 0.00124614
Average Z coordinate
Peptide (nm): 10.199200 ± 0.133667
First Residue (nm): 8.874580 ± 0.102138
Last Residue (nm): 11.91210 ± 0.21854
Membrane (nm): 6.8283400 ± 0.0128641
Upper leaflet Head Group (nm): 8.7713500 ± 0.0152818
Lower leaflet Head Group (nm): 4.8851500 ± 0.0102999
Bilayer Thickness (nm): 3.8862000 ± 0.0184288
Peptide insertion (nm): 1.427810 ± 0.134537
Contacts
Peptide - Water: 102.0600 ± 1.8307
Peptide - Head groups: 6.502500 ± 0.601303
Peptide - Tail groups: 4.730000 ± 0.491914
Tilt (°): 44.98150 ± 3.55073
PepDF:
5(ns):  CVS
Displacement (nm): 1.1135800 ± 0.0473964
Precession(°): 1.59631 ± 8.71373
50(ns)  CVS
Displacement (nm): 2.896390 ± 0.137703
Precession(°): 3.21608 ± 24.82710
100(ns)  CVS
Displacement(nm): 3.86670 ± 0.24433
Precession(°): -18.6240 ± 38.1854
200(ns)  CVS
Displacement(nm): 6.23887 ± 0.41424
Precession(°): -95.1314 ± 54.0464

  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.