Trajectory SP1427

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: 17404
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P502 NC02437
Lipids: POPE, POPG
Heteromolecules:
Ions: NA
Water model: W

  Download all Compresed Files.


Sequence :
GFPGTPGLPGF
Total charge (e): 0
Number of residues: 11
By amino acid:
  Basic: 0
  Acidic: 0
  Hydrophobic: 10
  Polar: 1
Electrostatic Dipolar Moment (e nm): 1.67
Longitudinal (e nm): 1.67
Transversal (e nm): 0
Hydrophobic Dipolar Moment (nm): 0.88
Longitudinal (nm): 0.81
Transversal (nm): 0.35
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): 0.614722000 ± 0.000997968
Upper leaflet (nm2): 0.614722000 ± 0.000997968
Lower leaflet (nm2): 0.614722000 ± 0.000997968
Average Z coordinate
Peptide (nm): 4.4804800 ± 0.0479188
First Residue (nm): 4.3014300 ± 0.0420764
Last Residue (nm): 4.272830 ± 0.066205
Membrane (nm): 6.4022700 ± 0.0102331
Upper leaflet Head Group (nm): 8.4158600 ± 0.0124132
Lower leaflet Head Group (nm): 4.38908000 ± 0.00811191
Bilayer Thickness (nm): 4.0267800 ± 0.0148287
Peptide insertion (nm): -0.0913976 ± 0.0486005
Contacts
Peptide - Water: 18.062500 ± 0.799296
Peptide - Head groups: 7.375000 ± 0.300792
Peptide - Tail groups: 7.895000 ± 0.303611
Tilt (°): 89.91470 ± 2.90594
PepDF:
5(ns):  CVS
Displacement (nm): 0.8807830 ± 0.0355151
Precession(°): 0.929281 ± 4.327930
50(ns)  CVS
Displacement (nm): 2.417770 ± 0.104133
Precession(°): 6.26985 ± 17.40260
100(ns)  CVS
Displacement(nm): 2.904620 ± 0.147462
Precession(°): 8.68336 ± 23.17920
200(ns)  CVS
Displacement(nm): 3.931830 ± 0.205905
Precession(°): 2.07403 ± 28.76140

  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.