Trajectory SP1333

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: 17405
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P455 AP03654
Lipids: POPE, POPG
Heteromolecules:
Ions: NA
Water model: W

  Download all Compresed Files.


Sequence :
WLRRIKAWLRRIKA
Total charge (e): +6
Number of residues: 14
By amino acid:
  Basic: 6
  Acidic: 0
  Hydrophobic: 8
  Polar: 0
Electrostatic Dipolar Moment (e nm): 3.47
Longitudinal (e nm): 2.71
Transversal (e nm): 2.18
Hydrophobic Dipolar Moment (nm): 3.28
Longitudinal (nm): 2.92
Transversal (nm): 1.5
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: POPG:POPE (1:3) (Gram-negative bacteria)

POPE
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
Total charge (e): 0

  See POPE lipid
  Download ITP File.
  Download PDB File.
POPG
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
Total charge (e): -1

  See POPG 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): 0.61463700 ± 0.00106468
Upper leaflet (nm2): 0.61463700 ± 0.00106468
Lower leaflet (nm2): 0.61463700 ± 0.00106468
Average Z coordinate
Peptide (nm): 8.5485200 ± 0.0457413
First Residue (nm): 8.4633900 ± 0.0505162
Last Residue (nm): 8.8477200 ± 0.0530401
Membrane (nm): 6.4006600 ± 0.0111946
Upper leaflet Head Group (nm): 8.4131000 ± 0.0132463
Lower leaflet Head Group (nm): 4.38864000 ± 0.00903739
Bilayer Thickness (nm): 4.0244600 ± 0.0160355
Peptide insertion (nm): 0.1354190 ± 0.0476207
Contacts
Peptide - Water: 38.280000 ± 0.825372
Peptide - Head groups: 10.152500 ± 0.289994
Peptide - Tail groups: 8.927500 ± 0.287792
Tilt (°): 85.89940 ± 1.54759
PepDF:
5(ns):  CVS
Displacement (nm): 0.7271870 ± 0.0306505
Precession(°): -0.00984943 ± 2.94616000
50(ns)  CVS
Displacement (nm): 2.20712 ± 0.11119
Precession(°): -2.45840 ± 9.14298
100(ns)  CVS
Displacement(nm): 3.096470 ± 0.175133
Precession(°): 2.77806 ± 13.75040
200(ns)  CVS
Displacement(nm): 4.508230 ± 0.309267
Precession(°): 19.9988 ± 22.3039

  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.