Trajectory SP1350

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: P464 AP03763
Lipids: POPC
Heteromolecules:
Ions: CL
Water model: W

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Sequence :
NKMAYNVGKAISRIMRRVR
Total charge (e): +6
Number of residues: 19
By amino acid:
  Basic: 6
  Acidic: 0
  Hydrophobic: 9
  Polar: 4
Electrostatic Dipolar Moment (e nm): 3.09
Longitudinal (e nm): 2.03
Transversal (e nm): 2.33
Hydrophobic Dipolar Moment (nm): 1.84
Longitudinal (nm): 0.5
Transversal (nm): 1.77
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): 0.64888500 ± 0.00124842
Upper leaflet (nm2): 0.64888500 ± 0.00124842
Lower leaflet (nm2): 0.64888500 ± 0.00124842
Average Z coordinate
Peptide (nm): 4.5540700 ± 0.0430171
First Residue (nm): 4.5871200 ± 0.0567837
Last Residue (nm): 4.5255900 ± 0.0484999
Membrane (nm): 6.8299700 ± 0.0127759
Upper leaflet Head Group (nm): 8.7706600 ± 0.0152273
Lower leaflet Head Group (nm): 4.8897100 ± 0.0104864
Bilayer Thickness (nm): 3.8809500 ± 0.0184888
Peptide insertion (nm): 0.3356320 ± 0.0442768
Contacts
Peptide - Water: 50.58500 ± 1.14125
Peptide - Head groups: 10.837500 ± 0.307846
Peptide - Tail groups: 8.160000 ± 0.321295
Tilt (°): 87.9441 ± 1.2258
PepDF:
5(ns):  CVS
Displacement (nm): 0.7618380 ± 0.0316809
Precession(°): 1.16322 ± 2.34159
50(ns)  CVS
Displacement (nm): 2.628530 ± 0.127287
Precession(°): 13.76720 ± 6.26011
100(ns)  CVS
Displacement(nm): 4.271290 ± 0.182241
Precession(°): 28.73340 ± 8.24176
200(ns)  CVS
Displacement(nm): 6.022270 ± 0.339784
Precession(°): 61.5893 ± 12.0484

  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.