Trajectory SP1061

Force field: martini_v2.2P
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: 45471
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P320 AP03721
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: PW

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Sequence :
LWKSILKNAGKAALNEINQIV
Total charge (e): +2
Number of residues: 21
By amino acid:
  Basic: 3
  Acidic: 1
  Hydrophobic: 12
  Polar: 5
Electrostatic Dipolar Moment (e nm): 6.72
Longitudinal (e nm): 6.4
Transversal (e nm): 2.05
Hydrophobic Dipolar Moment (nm): 1.93
Longitudinal (nm): 1.58
Transversal (nm): 1.11
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): 0.64957500 ± 0.00103276
Upper leaflet (nm2): 0.64957500 ± 0.00103276
Lower leaflet (nm2): 0.64957500 ± 0.00103276
Average Z coordinate
Peptide (nm): 4.7571200 ± 0.0278705
First Residue (nm): 4.7596500 ± 0.0385494
Last Residue (nm): 4.9168500 ± 0.0415765
Membrane (nm): 6.5683600 ± 0.0103176
Upper leaflet Head Group (nm): 8.5359300 ± 0.0125163
Lower leaflet Head Group (nm): 4.59764000 ± 0.00849002
Bilayer Thickness (nm): 3.9382900 ± 0.0151241
Peptide insertion (nm): -0.1594860 ± 0.0291349
Contacts
Peptide - Water: 0.0 ± 0.0
Peptide - Head groups: 13.745000 ± 0.325819
Peptide - Tail groups: 13.330000 ± 0.284657
Tilt (°): 90.372500 ± 0.940879
PepDF:
5(ns):  CVS
Displacement (nm): 0.6366410 ± 0.0282798
Precession(°): 0.589126 ± 1.278110
50(ns)  CVS
Displacement (nm): 1.922990 ± 0.110199
Precession(°): 4.67508 ± 4.46751
100(ns)  CVS
Displacement(nm): 2.815090 ± 0.161222
Precession(°): 8.89518 ± 6.02422
200(ns)  CVS
Displacement(nm): 3.817430 ± 0.212378
Precession(°): 12.10170 ± 8.19002

  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.