Trajectory SP1083

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: 45502
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P331 AP03942
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: PW

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Sequence :
PFLLSLIPSAISALKKL
Total charge (e): +2
Number of residues: 17
By amino acid:
  Basic: 2
  Acidic: 0
  Hydrophobic: 12
  Polar: 3
Electrostatic Dipolar Moment (e nm): 1.36
Longitudinal (e nm): 1.15
Transversal (e nm): 0.74
Hydrophobic Dipolar Moment (nm): 5.39
Longitudinal (nm): 5.11
Transversal (nm): 1.73
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): 0.6500280 ± 0.0012135
Upper leaflet (nm2): 0.6500280 ± 0.0012135
Lower leaflet (nm2): 0.6500280 ± 0.0012135
Average Z coordinate
Peptide (nm): 4.8458300 ± 0.0336777
First Residue (nm): 4.7999500 ± 0.0411038
Last Residue (nm): 4.758180 ± 0.044801
Membrane (nm): 6.566750 ± 0.012429
Upper leaflet Head Group (nm): 8.5341000 ± 0.0152747
Lower leaflet Head Group (nm): 4.59731000 ± 0.00968965
Bilayer Thickness (nm): 3.9367900 ± 0.0180888
Peptide insertion (nm): -0.248523 ± 0.035044
Contacts
Peptide - Water: 0.0 ± 0.0
Peptide - Head groups: 11.192500 ± 0.260213
Peptide - Tail groups: 11.400000 ± 0.225881
Tilt (°): 84.40280 ± 1.08697
PepDF:
5(ns):  CVS
Displacement (nm): 0.6795670 ± 0.0290938
Precession(°): 0.618754 ± 1.549720
50(ns)  CVS
Displacement (nm): 2.309670 ± 0.093863
Precession(°): 8.53384 ± 5.03486
100(ns)  CVS
Displacement(nm): 3.378500 ± 0.125867
Precession(°): 20.51400 ± 6.99725
200(ns)  CVS
Displacement(nm): 4.080350 ± 0.178498
Precession(°): 38.53420 ± 9.81329

  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.