Trajectory SP724

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: 19193
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P152 AP02401
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: W

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Sequence :
APIAKYLATALAKWALKQGFAKLKS
Total charge (e): +5
Number of residues: 25
By amino acid:
  Basic: 5
  Acidic: 0
  Hydrophobic: 16
  Polar: 4
Electrostatic Dipolar Moment (e nm): 3.23
Longitudinal (e nm): 3.19
Transversal (e nm): 0.47
Hydrophobic Dipolar Moment (nm): 5.51
Longitudinal (nm): 5.45
Transversal (nm): 0.79
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): 0.64441200 ± 0.00101823
Upper leaflet (nm2): 0.64441200 ± 0.00101823
Lower leaflet (nm2): 0.64441200 ± 0.00101823
Average Z coordinate
Peptide (nm): 8.5755200 ± 0.0368979
First Residue (nm): 8.6034700 ± 0.0436115
Last Residue (nm): 8.7275900 ± 0.0492665
Membrane (nm): 6.810930 ± 0.010434
Upper leaflet Head Group (nm): 8.7717600 ± 0.0124717
Lower leaflet Head Group (nm): 4.85371000 ± 0.00854956
Bilayer Thickness (nm): 3.9180500 ± 0.0151208
Peptide insertion (nm): -0.1962420 ± 0.0389487
Contacts
Peptide - Water: 30.732500 ± 0.729188
Peptide - Head groups: 15.590000 ± 0.244844
Peptide - Tail groups: 13.732500 ± 0.285731
Tilt (°): 88.591300 ± 0.948716
PepDF:
5(ns):  CVS
Displacement (nm): 0.6309380 ± 0.0237993
Precession(°): 0.470568 ± 1.406840
50(ns)  CVS
Displacement (nm): 1.6866400 ± 0.0740336
Precession(°): 5.75116 ± 4.99486
100(ns)  CVS
Displacement(nm): 2.3247100 ± 0.0990214
Precession(°): 12.34210 ± 6.93991
200(ns)  CVS
Displacement(nm): 3.692270 ± 0.164245
Precession(°): 29.52860 ± 8.56106

  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.