Trajectory SP1278

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: 19216
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P428 AP02645
Lipids: POPC
Heteromolecules:
Ions: NA
Water model: W

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Sequence :
EDLPNFGHIQVKVFNHGEHIHH
Total charge (e): -2
Number of residues: 22
By amino acid:
  Basic: 16
  Acidic: 3
  Hydrophobic: 10
  Polar: 3
Electrostatic Dipolar Moment (e nm): 0.95
Longitudinal (e nm): 0.81
Transversal (e nm): 0.49
Hydrophobic Dipolar Moment (nm): 1.36
Longitudinal (nm): 0.35
Transversal (nm): 1.31
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): 0.64926700 ± 0.00117402
Upper leaflet (nm2): 0.64926700 ± 0.00117402
Lower leaflet (nm2): 0.64926700 ± 0.00117402
Average Z coordinate
Peptide (nm): 4.4628700 ± 0.0356879
First Residue (nm): 3.9594900 ± 0.0595602
Last Residue (nm): 4.6011900 ± 0.0465349
Membrane (nm): 6.8277700 ± 0.0124668
Upper leaflet Head Group (nm): 8.7679700 ± 0.0149351
Lower leaflet Head Group (nm): 4.8894200 ± 0.0103248
Bilayer Thickness (nm): 3.8785500 ± 0.0181565
Peptide insertion (nm): 0.4265490 ± 0.0371514
Contacts
Peptide - Water: 55.322500 ± 0.911552
Peptide - Head groups: 11.88000 ± 0.34925
Peptide - Tail groups: 8.300000 ± 0.326719
Tilt (°): 103.48200 ± 1.36286
PepDF:
5(ns):  CVS
Displacement (nm): 0.7769490 ± 0.0317659
Precession(°): -0.773849 ± 2.461580
50(ns)  CVS
Displacement (nm): 2.318080 ± 0.108784
Precession(°): -11.62750 ± 7.16146
100(ns)  CVS
Displacement(nm): 3.633980 ± 0.146013
Precession(°): -13.60110 ± 9.82612
200(ns)  CVS
Displacement(nm): 5.451810 ± 0.241612
Precession(°): -18.2965 ± 15.9669

  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.