Trajectory SP1384

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: 19209
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P481 NC00565
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: W

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Sequence :
CWLCNGRCGR
Total charge (e): +2
Number of residues: 10
By amino acid:
  Basic: 2
  Acidic: 0
  Hydrophobic: 4
  Polar: 4
Electrostatic Dipolar Moment (e nm): 1.46
Longitudinal (e nm): 0.8
Transversal (e nm): 1.22
Hydrophobic Dipolar Moment (nm): 3.84
Longitudinal (nm): 3.83
Transversal (nm): 0.31
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): 0.64895900 ± 0.00113864
Upper leaflet (nm2): 0.64895900 ± 0.00113864
Lower leaflet (nm2): 0.64895900 ± 0.00113864
Average Z coordinate
Peptide (nm): 4.6492700 ± 0.0504327
First Residue (nm): 4.8666900 ± 0.0517262
Last Residue (nm): 4.1307600 ± 0.0652499
Membrane (nm): 6.8373000 ± 0.0111913
Upper leaflet Head Group (nm): 8.7794700 ± 0.0131754
Lower leaflet Head Group (nm): 4.89470000 ± 0.00924222
Bilayer Thickness (nm): 3.8847700 ± 0.0160937
Peptide insertion (nm): 0.2454270 ± 0.0512725
Contacts
Peptide - Water: 30.665000 ± 0.982107
Peptide - Head groups: 6.622500 ± 0.313197
Peptide - Tail groups: 4.970000 ± 0.255453
Tilt (°): 51.1529 ± 2.9014
PepDF:
5(ns):  CVS
Displacement (nm): 1.0818700 ± 0.0459642
Precession(°): -13.3257 ± 11.5459
50(ns)  CVS
Displacement (nm): 3.118450 ± 0.177596
Precession(°): -128.539 ± 29.543
100(ns)  CVS
Displacement(nm): 4.050040 ± 0.218832
Precession(°): -242.8250 ± 35.7991
200(ns)  CVS
Displacement(nm): 5.181530 ± 0.248706
Precession(°): -483.2550 ± 42.9235

  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.