Trajectory SP1181

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: 45487
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P380 NC03728
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: PW

  Download all Compresed Files.


Sequence :
RGGRLSYSRRRFSTSTGR
Total charge (e): +6
Number of residues: 18
By amino acid:
  Basic: 6
  Acidic: 0
  Hydrophobic: 5
  Polar: 7
Electrostatic Dipolar Moment (e nm): 5.57
Longitudinal (e nm): 5.39
Transversal (e nm): 1.37
Hydrophobic Dipolar Moment (nm): 0.66
Longitudinal (nm): 0.22
Transversal (nm): 0.62
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): 0.64719000 ± 0.00107253
Upper leaflet (nm2): 0.64719000 ± 0.00107253
Lower leaflet (nm2): 0.64719000 ± 0.00107253
Average Z coordinate
Peptide (nm): 7.03836 ± 2.06911
First Residue (nm): 7.14439 ± 2.13377
Last Residue (nm): 6.95018 ± 2.02063
Membrane (nm): 6.5913100 ± 0.0108133
Upper leaflet Head Group (nm): 8.5639900 ± 0.0132151
Lower leaflet Head Group (nm): 4.61917000 ± 0.00873785
Bilayer Thickness (nm): 3.9448200 ± 0.0158426
Peptide insertion (nm): -1.52563 ± 2.06916
Contacts
Peptide - Water: 0.0 ± 0.0
Peptide - Head groups: 0.095000 ± 0.105949
Peptide - Tail groups: 0.0 ± 0.0
Tilt (°): 94.95330 ± 6.73538
PepDF:
5(ns):  CVS
Displacement (nm): 1.8514800 ± 0.0816644
Precession(°): 6.82869 ± 12.23610
50(ns)  CVS
Displacement (nm): 5.748030 ± 0.300596
Precession(°): 83.9449 ± 46.4984
100(ns)  CVS
Displacement(nm): 8.769990 ± 0.446855
Precession(°): 120.3020 ± 66.6186
200(ns)  CVS
Displacement(nm): 12.467900 ± 0.546832
Precession(°): 99.9594 ± 67.1352

  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.